From c0311bb9f5a4fc75a649012751284ace57f787d8 Mon Sep 17 00:00:00 2001
From: dsambit <dsambit@users.noreply.github.com>
Date: Sat, 20 Apr 2024 16:16:18 +0000
Subject: [PATCH] deploy: e7e9774b64019bdddf2c4649f043fc6fceb095c0

---
 .nojekyll                                     |     0
 ...m_centered_spherical_function_base_8h.html |   106 +
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 _b_l_a_s_wrapper_8h_source.html               |  1279 ++
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 ...ice_data_type_overloads_8cu_8h_source.html |  1048 ++
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 _device_data_type_overloads_8hip_8h.html      |   322 +
 ...ce_data_type_overloads_8hip_8h_source.html |   917 ++
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 _f_e_basis_operations_8h_source.html          |  1345 ++
 ..._basis_operations_kernels_internal_8h.html |   122 +
 ...operations_kernels_internal_8h_source.html |   196 +
 _formulas.tex                                 |   123 +
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 _memory_manager_8h.html                       |   111 +
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 _memory_transfer_kernels_device_8h.html       |    90 +
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 _multi_vector_8h.html                         |   121 +
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 _optimized_index_set_8h.html                  |   110 +
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 _periodic_table_8h.html                       |   118 +
 _periodic_table_8h_source.html                |   198 +
 _quad_data_composite_write_8h.html            |   109 +
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 _type_config_8h.html                          |   106 +
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 annotated.html                                |   177 +
 bc_s.png                                      |   Bin 0 -> 676 bytes
 bc_sd.png                                     |   Bin 0 -> 635 bytes
 cg_p_r_p_non_linear_solver_8h.html            |   106 +
 cg_p_r_p_non_linear_solver_8h_source.html     |   429 +
 ...onalized_subspace_iteration_solver_8h.html |   109 +
 ...d_subspace_iteration_solver_8h_source.html |   245 +
 ...d_subspace_iteration_solver_device_8h.html |    90 +
 ...ace_iteration_solver_device_8h_source.html |   260 +
 ...tered_spherical_function_base-members.html |   100 +
 ...atom_centered_spherical_function_base.html |   366 +
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 ...red_spherical_function_bessel-members.html |   106 +
 ...om_centered_spherical_function_bessel.html |   365 +
 ...tom_centered_spherical_function_bessel.png |   Bin 0 -> 984 bytes
 ..._spherical_function_container-members.html |   125 +
 ...centered_spherical_function_container.html |   955 ++
 ..._function_core_density_spline-members.html |   104 +
 ...pherical_function_core_density_spline.html |   187 +
 ...spherical_function_core_density_spline.png |   Bin 0 -> 1809 bytes
 ...d_spherical_function_gaussian-members.html |   106 +
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 ...cal_function_projector_spline-members.html |   104 +
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 ...tered_spherical_function_sinc-members.html |   106 +
 ...atom_centered_spherical_function_sinc.html |   355 +
 ..._atom_centered_spherical_function_sinc.png |   Bin 0 -> 970 bytes
 ...red_spherical_function_spline-members.html |   103 +
 ...om_centered_spherical_function_spline.html |   284 +
 ...tom_centered_spherical_function_spline.png |   Bin 0 -> 3408 bytes
 ...nction_valence_density_spline-members.html |   104 +
 ...rical_function_valence_density_spline.html |   187 +
 ...erical_function_valence_density_spline.png |   Bin 0 -> 1853 bytes
 ...d_spherical_function_z_over_r-members.html |   104 +
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 ...1_1_atom_pseudo_wavefunctions-members.html |   106 +
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 ...c_centered_non_local_operator-members.html |   170 +
 ..._1_atomic_centered_non_local_operator.html |  2287 +++
 ...1_1_b_f_g_s_non_linear_solver-members.html |   147 +
 classdftfe_1_1_b_f_g_s_non_linear_solver.html |  1351 ++
 classdftfe_1_1_b_f_g_s_non_linear_solver.png  |   Bin 0 -> 704 bytes
 ...ohn_sham_hamiltonian_operator-members.html |   150 +
 ...fe_1_1_kohn_sham_hamiltonian_operator.html |  1870 +++
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 ...1_l_b_f_g_s_non_linear_solver-members.html |   147 +
 ...dftfe_1_1_l_b_f_g_s_non_linear_solver.html |  1351 ++
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 classdftfe_1_1_mixing_scheme-members.html     |   121 +
 classdftfe_1_1_mixing_scheme.html             |   904 ++
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 ...fe_1_1_sca_l_a_p_a_c_k_matrix-members.html |   154 +
 classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html    |  2050 +++
 ...asis_1_1_f_e_basis_operations-members.html |   232 +
 ...tfe_1_1basis_1_1_f_e_basis_operations.html |  3643 +++++
 ...1_1cg_p_r_p_non_linear_solver-members.html |   149 +
 classdftfe_1_1cg_p_r_p_non_linear_solver.html |  1475 ++
 classdftfe_1_1cg_p_r_p_non_linear_solver.png  |   Bin 0 -> 734 bytes
 ...zed_subspace_iteration_solver-members.html |   106 +
 ...hogonalized_subspace_iteration_solver.html |   542 +
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 classdftfe_1_1dft_base-members.html           |   121 +
 classdftfe_1_1dft_base.html                   |  1078 ++
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 classdftfe_1_1dft_class-members.html          |   457 +
 classdftfe_1_1dft_class.html                  | 11010 +++++++++++++
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 classdftfe_1_1dft_parameters.html             |  3166 ++++
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 classdftfe_1_1dft_utils_1_1_pool-members.html |    96 +
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 classdftfe_1_1dftfe_wrapper-members.html      |   127 +
 classdftfe_1_1dftfe_wrapper.html              |  1304 ++
 ...ftfe_1_1dispersion_correction-members.html |   110 +
 classdftfe_1_1dispersion_correction.html      |   600 +
 classdftfe_1_1eigen_solver_class-members.html |    95 +
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 classdftfe_1_1elpa_scala_manager-members.html |   109 +
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 classdftfe_1_1force_class-members.html        |   176 +
 classdftfe_1_1force_class.html                |  3704 +++++
 classdftfe_1_1geo_opt_cell-members.html       |   123 +
 classdftfe_1_1geo_opt_cell.html               |   982 ++
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 classdftfe_1_1geo_opt_ion-members.html        |   123 +
 classdftfe_1_1geo_opt_ion.html                |   983 ++
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 ..._1geometry_optimization_class-members.html |   106 +
 ...sdftfe_1_1geometry_optimization_class.html |   493 +
 ...ftfe_1_1kerker_solver_problem-members.html |   121 +
 classdftfe_1_1kerker_solver_problem.html      |  1035 ++
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 ...1_1linear_algebra_1_1_b_l_a_s_wrapper.html |    91 +
 ...memory_space_1_1_h_o_s_t_01_4-members.html |   137 +
 ...ils_1_1_memory_space_1_1_h_o_s_t_01_4.html |  2646 ++++
 ...near_algebra_1_1_multi_vector-members.html |   152 +
 ...fe_1_1linear_algebra_1_1_multi_vector.html |  1795 +++
 classdftfe_1_1linear_solver-members.html      |    93 +
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 ...esh_movement_affine_transform-members.html |   122 +
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 ...1mesh_movement_gaussian_class-members.html |   123 +
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 ...e_1_1molecular_dynamics_class-members.html |   140 +
 classdftfe_1_1molecular_dynamics_class.html   |  1823 +++
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 classdftfe_1_1oncv_class-members.html         |   153 +
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 ...dftfe_1_1operator_d_f_t_class-members.html |   104 +
 classdftfe_1_1operator_d_f_t_class.html       |   588 +
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 ...tfe_1_1poisson_solver_problem-members.html |   138 +
 classdftfe_1_1poisson_solver_problem.html     |  1571 ++
 classdftfe_1_1poisson_solver_problem.png      |   Bin 0 -> 1131 bytes
 ...eudo_utils_1_1_periodic_table-members.html |   101 +
 ...fe_1_1pseudo_utils_1_1_periodic_table.html |   307 +
 classdftfe_1_1run_parameters-members.html     |   114 +
 classdftfe_1_1run_parameters.html             |   511 +
 classdftfe_1_1symmetry_class-members.html     |   144 +
 classdftfe_1_1symmetry_class.html             |  1504 ++
 ...ftfe_1_1triangulation_manager-members.html |   133 +
 classdftfe_1_1triangulation_manager.html      |  1399 ++
 ...p_i_communicator_p2_p_kernels-members.html |    95 +
 ...s_1_1_m_p_i_communicator_p2_p_kernels.html |   316 +
 ...e_1_1utils_1_1_memory_manager-members.html |    94 +
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 ...memory_space_1_1_h_o_s_t_01_4-members.html |    94 +
 ...e_00_01_memory_space_1_1_h_o_s_t_01_4.html |   201 +
 ...e_1_1utils_1_1_memory_storage-members.html |   131 +
 classdftfe_1_1utils_1_1_memory_storage.html   |  1504 ++
 ..._1_1utils_1_1_memory_transfer-members.html |    92 +
 classdftfe_1_1utils_1_1_memory_transfer.html  |   153 +
 ...memory_space_1_1_h_o_s_t_01_4-members.html |    92 +
 ...t_00_01_memory_space_1_1_h_o_s_t_01_4.html |   140 +
 ...utils_1_1_optimized_index_set-members.html |    99 +
 ...ftfe_1_1utils_1_1_optimized_index_set.html |   332 +
 ...i_1_1_m_p_i_communicator_p2_p-members.html |   117 +
 ...ls_1_1mpi_1_1_m_p_i_communicator_p2_p.html |   753 +
 ...1_1mpi_1_1_m_p_i_pattern_p2_p-members.html |   139 +
 ..._1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html |  1334 ++
 ...mpi_1_1_m_p_i_requesters_base-members.html |    93 +
 ...tils_1_1mpi_1_1_m_p_i_requesters_base.html |   167 +
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 ...pi_1_1_m_p_i_requesters_n_b_x-members.html |   111 +
 ...ils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html |   616 +
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 constants_8h.html                             |   156 +
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 constraint_matrix_info_device_8h.html         |    90 +
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 device_kernels_generic_8h_source.html         |   284 +
 dft_8h.html                                   |   137 +
 dft_8h_source.html                            |  2204 +++
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 dft_parameters_8h.html                        |   107 +
 dft_parameters_8h_source.html                 |   516 +
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 dir_a5be7bbed3ff2f129951759fe96bf5d5.html     |    96 +
 doc.svg                                       |    12 +
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 doxygen.svg                                   |    28 +
 doxygen_crawl.html                            |   647 +
 dynsections.js                                |   194 +
 eigen_solver_8h.html                          |   107 +
 eigen_solver_8h_source.html                   |   179 +
 elpa_scala_manager_8h.html                    |   110 +
 elpa_scala_manager_8h_source.html             |   277 +
 energy_calculator_8h.html                     |   110 +
 energy_calculator_8h_source.html              |   353 +
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 eshelby_tensor_spin_polarized_8h.html         |   113 +
 eshelby_tensor_spin_polarized_8h_source.html  |   187 +
 exc_density_base_class_8h.html                |   130 +
 exc_density_base_class_8h_source.html         |   224 +
 exc_density_g_g_a_class_8h.html               |   105 +
 exc_density_g_g_a_class_8h_source.html        |   190 +
 exc_density_l_d_a_class_8h.html               |   106 +
 exc_density_l_d_a_class_8h_source.html        |   192 +
 exc_density_positivity_check_types_8h.html    |   107 +
 ...sity_positivity_check_types_8h_source.html |   112 +
 exc_manager_8h.html                           |   107 +
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 linear_algebra_operations_8h.html             |   183 +
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 ...r_algebra_operations_device_8h_source.html |   543 +
 linear_algebra_operations_internal_8h.html    |   168 +
 ...algebra_operations_internal_8h_source.html |   421 +
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 mesh_gen_utils_8h_source.html                 |   392 +
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 mesh_movement_affine_transform_8h_source.html |   178 +
 mesh_movement_gaussian_8h.html                |   106 +
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 molecular_dynamics_class_8h.html              |   110 +
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 ...red_non_local_operator_kernels_device.html |   233 +
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 ...f_e_basis_operations_kernels_internal.html |   285 +
 namespacedftfe_1_1data_types.html             |   466 +
 namespacedftfe_1_1dft_utils.html              |  1018 ++
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 namespacedftfe_1_1force.html                  |   231 +
 namespacedftfe_1_1linear_algebra.html         |   137 +
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 ...linear_algebra_operations_1_1internal.html |   870 +
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 namespacedftfe_1_1pseudo_utils.html           |   631 +
 ...pacedftfe_1_1spherical_harmonic_utils.html |   218 +
 namespacedftfe_1_1types.html                  |   112 +
 namespacedftfe_1_1utils.html                  |  4483 ++++++
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 837 files changed, 200725 insertions(+)
 create mode 100644 .nojekyll
 create mode 100644 _atom_centered_spherical_function_base_8h.html
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+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
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+<a href="_atom_centered_spherical_function_base_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONBASE_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONBASE_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{</div>
+<div class="foldopen" id="foldopen00027" data-start="{" data-end="};">
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html">   27</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  {</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">     * @brief Computes the Radial Value of the Function at distance r</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">     * @param[in] r radial distance</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">     * @return function value at distance r</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keyword">virtual</span> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">   36</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">getRadialValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span> </div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    <span class="comment">// The following functions need not be re-defined in the</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="comment">// derived classes. So it is being defined in this class</span><span class="comment"></span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @brief returns the l-quantum number associated with the spherical function</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     * @return Quantum number l</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">   45</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment"></span> </div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * @brief COmputes the Radial-Integral value</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * @return Result of the radial-integration of the spherical function from d_rmin to d_cutOff</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">   52</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() <span class="keyword">const</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @brief Returns the maximum radial distance</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * @return Cutoff distance</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">   58</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() <span class="keyword">const</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * @brief Checks if the data is present</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * @return True if function is present, false if not.</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">   64</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() <span class="keyword">const</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     * @brief Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * @param[in] r radial distance</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * @return vector of size 3 comprising of function value, Radial-derivative value and Radial-secon derivative at distance r.</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <span class="keyword">virtual</span> std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">   72</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">getDerivativeValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span> </div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>  <span class="keyword">protected</span>:</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">   75</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a>;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">   76</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a>;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">   77</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>  }; <span class="comment">// end of class AtomCenteredSphericalFunctionBase</span></div>
+</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONBASE_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:28</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html_a39a7039d488d032e2a690880fa87d6ed"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">dftfe::AtomCenteredSphericalFunctionBase::d_DataPresent</a></div><div class="ttdeci">bool d_DataPresent</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:77</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">dftfe::AtomCenteredSphericalFunctionBase::getQuantumNumberl</a></div><div class="ttdeci">unsigned int getQuantumNumberl() const</div><div class="ttdoc">returns the l-quantum number associated with the spherical function</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html_a54078bc5daee9372852cb2e98882857c"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">dftfe::AtomCenteredSphericalFunctionBase::getRadialValue</a></div><div class="ttdeci">virtual double getRadialValue(double r) const =0</div><div class="ttdoc">Computes the Radial Value of the Function at distance r.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html_a6614271c483ada12974c1e44b442595b"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">dftfe::AtomCenteredSphericalFunctionBase::d_cutOff</a></div><div class="ttdeci">double d_cutOff</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:75</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html_a8f1ae34454f5b92a36c669b02f790c00"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">dftfe::AtomCenteredSphericalFunctionBase::getRadialCutOff</a></div><div class="ttdeci">double getRadialCutOff() const</div><div class="ttdoc">Returns the maximum radial distance.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html_a98dd30e81e121516e20a6c76b08dedb0"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">dftfe::AtomCenteredSphericalFunctionBase::getIntegralValue</a></div><div class="ttdeci">double getIntegralValue() const</div><div class="ttdoc">COmputes the Radial-Integral value.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html_aacef72bd797f7f027a74a94f1133d435"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">dftfe::AtomCenteredSphericalFunctionBase::getDerivativeValue</a></div><div class="ttdeci">virtual std::vector&lt; double &gt; getDerivativeValue(double r) const =0</div><div class="ttdoc">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html_ad4219e32dfd703afd00edeac4f5adac6"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">dftfe::AtomCenteredSphericalFunctionBase::isDataPresent</a></div><div class="ttdeci">bool isDataPresent() const</div><div class="ttdoc">Checks if the data is present.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html_ae57d5fc1c2283a6d0054a1737047990d"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">dftfe::AtomCenteredSphericalFunctionBase::d_lQuantumNumber</a></div><div class="ttdeci">unsigned int d_lQuantumNumber</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:76</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionBessel.h File Reference</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_base_8h_source.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</code><br />
+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_bessel_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionBessel.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_bessel_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONBESSEL_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONBESSEL_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{</div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">   32</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">AtomCenteredSphericalFunctionBessel</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     * @brief Creates the Bessel function based on the 2 parameters</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @param[in] RcParameter coefficent for the bessel function</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * @param[in] RmaxParameter the maximum R afterwhich the function returns 0.</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0d17636c0858e1db7a030ea5af2a352f">   41</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0d17636c0858e1db7a030ea5af2a352f">AtomCenteredSphericalFunctionBessel</a>(<span class="keywordtype">double</span>       RcParameter,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>                                        <span class="keywordtype">double</span>       RmaxParameter,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>                                        <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lParameter);</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#aec98ce0d41c048c58cfa842179715ea9">   46</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#aec98ce0d41c048c58cfa842179715ea9">getRadialValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span> </div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a389b7fc60bc9adf621abd0d9b4308fe2">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a389b7fc60bc9adf621abd0d9b4308fe2">getQuantumNumbern</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#ab7c93b2386d19e74139e9e6d1362980a">   52</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#ab7c93b2386d19e74139e9e6d1362980a">getrMinVal</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0617dac3c3acc96a365ca534f0a63dc8">   55</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0617dac3c3acc96a365ca534f0a63dc8">getDerivativeValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a5609d82b980486a4d354a4ffcea63f36">   58</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a5609d82b980486a4d354a4ffcea63f36">d_rMinVal</a>;</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#abf4f42fb4dffcc3f095603ca6a3ae04d">   59</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#abf4f42fb4dffcc3f095603ca6a3ae04d">d_NormalizationConstant</a>;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a19dde64b9eb69611212cc9d5e68d4afe">   60</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a19dde64b9eb69611212cc9d5e68d4afe">d_Rc</a>;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>  };</div>
+</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span> </div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONBESSEL_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_base_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:28</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_bessel_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBessel.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_bessel_html_a0617dac3c3acc96a365ca534f0a63dc8"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0617dac3c3acc96a365ca534f0a63dc8">dftfe::AtomCenteredSphericalFunctionBessel::getDerivativeValue</a></div><div class="ttdeci">std::vector&lt; double &gt; getDerivativeValue(double r) const override</div><div class="ttdoc">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_bessel_html_a0d17636c0858e1db7a030ea5af2a352f"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0d17636c0858e1db7a030ea5af2a352f">dftfe::AtomCenteredSphericalFunctionBessel::AtomCenteredSphericalFunctionBessel</a></div><div class="ttdeci">AtomCenteredSphericalFunctionBessel(double RcParameter, double RmaxParameter, unsigned int lParameter)</div><div class="ttdoc">Creates the Bessel function based on the 2 parameters.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_bessel_html_a19dde64b9eb69611212cc9d5e68d4afe"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a19dde64b9eb69611212cc9d5e68d4afe">dftfe::AtomCenteredSphericalFunctionBessel::d_Rc</a></div><div class="ttdeci">double d_Rc</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBessel.h:60</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_bessel_html_a389b7fc60bc9adf621abd0d9b4308fe2"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a389b7fc60bc9adf621abd0d9b4308fe2">dftfe::AtomCenteredSphericalFunctionBessel::getQuantumNumbern</a></div><div class="ttdeci">unsigned int getQuantumNumbern() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_bessel_html_a5609d82b980486a4d354a4ffcea63f36"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a5609d82b980486a4d354a4ffcea63f36">dftfe::AtomCenteredSphericalFunctionBessel::d_rMinVal</a></div><div class="ttdeci">double d_rMinVal</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBessel.h:58</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_bessel_html_ab7c93b2386d19e74139e9e6d1362980a"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#ab7c93b2386d19e74139e9e6d1362980a">dftfe::AtomCenteredSphericalFunctionBessel::getrMinVal</a></div><div class="ttdeci">double getrMinVal() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_bessel_html_abf4f42fb4dffcc3f095603ca6a3ae04d"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#abf4f42fb4dffcc3f095603ca6a3ae04d">dftfe::AtomCenteredSphericalFunctionBessel::d_NormalizationConstant</a></div><div class="ttdeci">double d_NormalizationConstant</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBessel.h:59</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_bessel_html_aec98ce0d41c048c58cfa842179715ea9"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#aec98ce0d41c048c58cfa842179715ea9">dftfe::AtomCenteredSphericalFunctionBessel::getRadialValue</a></div><div class="ttdeci">double getRadialValue(double r) const override</div><div class="ttdoc">Computes the Radial Value of the Function at distance r.</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &quot;vector&quot;</code><br />
+<code>#include &quot;map&quot;</code><br />
+<code>#include &quot;<a class="el" href="_atom_centered_spherical_function_base_8h_source.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</code><br />
+<code>#include &lt;memory&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_container_8h_source.html">Go to the source code of this file.</a></p>
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionContainer.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_container_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONCONTAINERBASE_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONCONTAINERBASE_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;vector&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;map&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;memory&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &quot;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span> </div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>{</div>
+<div class="foldopen" id="foldopen00036" data-start="{" data-end="};">
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html">   36</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_container.html">AtomCenteredSphericalFunctionContainer</a></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  {</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     * @brief Initialises the class with the atomicNumbers of various atoms and the AtomCenteredSphericalFn of various spherical functions. This function is only called once per run.</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @param[in] atomicNumbers vector of size Natoms storing the Znumbers of</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     * various atoms present</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * @param[in] listOfSphericalFunctions map of std::pain (Znum, l) to the</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * sphericalFUnction class shared pointer.</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a05f2d1f56bcc4e02720ee36fab987128">   47</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a05f2d1f56bcc4e02720ee36fab987128">init</a>(<span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;atomicNumbers,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>         <span class="keyword">const</span> std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>                        std::shared_ptr&lt;AtomCenteredSphericalFunctionBase&gt;&gt;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>           &amp;listOfSphericalFunctions);<span class="comment"></span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * @brief Initialises the position of atoms, the image posisiton and image ids after every update of atom positions.</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * @param[in] atomCoords vector of size 3*Natoms storing the X,Y,Z</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * coordiantes of atom in cell.</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * @param[in] periodicCoords vector of vector storing the image coordinates</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * @param[in] imageIds the image Id of image atoms present in periodicCoords</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * input</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#acd99b65cf6846390a4f0c51ee17f0e7a">   60</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#acd99b65cf6846390a4f0c51ee17f0e7a">initaliseCoordinates</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;             atomCoords,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>                         <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;periodicCoords,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>                         <span class="keyword">const</span> std::vector&lt;int&gt; &amp;                imageIds);<span class="comment"></span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * @brief Returns the number of atoms present in domain</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @return  Returns size of atomicNumbers vector</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a411f556a781f31f28182df749defdad8">   68</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a411f556a781f31f28182df749defdad8">getNumAtomCentersSize</a>();</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment"></span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * @brief Returns the cooridnates of atom present in domain</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * @return  Returns atomCoords vector</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>    <span class="keyword">const</span> std::vector&lt;double&gt; &amp;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa7d11836691e8c9729013e3abe3616fa">   76</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa7d11836691e8c9729013e3abe3616fa">getAtomCoordinates</a>() <span class="keyword">const</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     * @brief Returns the map of atomId vs vector of image coordinates</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     * @return  Returns d_periodicImageCoord</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    <span class="keyword">const</span> std::map&lt;unsigned int, std::vector&lt;double&gt;&gt; &amp;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab68ef8a09cd27367b8979e11c12b3ea9">   82</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab68ef8a09cd27367b8979e11c12b3ea9">getPeriodicImageCoordinatesList</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    <span class="comment">// This functions returns the number of spherical functions associated with</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    <span class="comment">// an atomic number.</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="comment">// If the atomic number does not exist, it returns a zero.</span><span class="comment"></span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * @brief Returns the he number of total spherical functions indexed by {ilm} associated with  an atomic number. If the atomic number does not exist, it returns a zero.</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     * @return d_numSphericalFunctions.find(atomicNumber)-&gt;size()</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a339257c42991553326de1a8b3b9f57cd">   92</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a339257c42991553326de1a8b3b9f57cd">getTotalNumberOfSphericalFunctionsPerAtom</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> atomicNumber);</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment"></span> </div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     * @brief Returns the he number of radial spherical functions indexed by {i} associated with  an atomic number. If the atomic number does not exist, it returns a zero.</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * @return d_numRadialSphericalFunctions.find(atomicNumber)-&gt;size()</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a1eee13633a46976ea10cd0e442bb9c04">   99</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a1eee13633a46976ea10cd0e442bb9c04">getTotalNumberOfRadialSphericalFunctionsPerAtom</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> atomicNumber);<span class="comment"></span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     * @brief Returns the total number of total spherical functions indexed by {ilm} present in the current processor. If the atomic number does not exist, it returns a zero.</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab6cb7ca667f673e5674b923cd9c355a9">  104</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab6cb7ca667f673e5674b923cd9c355a9">getTotalNumberOfSphericalFunctionsInCurrentProcessor</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     * @brief Returns the maximum number of total spherical functions indexed by {ilm} across all atom Types present in atomNumbers vector</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a24b37aab0dd6443a9c4c869311ed042a">  109</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a24b37aab0dd6443a9c4c869311ed042a">getMaximumNumberOfSphericalFunctions</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     * @brief</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * @param[out] totalAtomsInCurrentProcessor number of atoms in current</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     * processor based on compact support</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * @param[out] totalNonLocalElements number of nonLocal elements in current</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     * processor</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * @param[out] numberCellsForEachAtom number of cells associated which each</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     * atom in the current processor. vecot of size totalAtomsInCurrentProcessor</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     * @param[out] numberCellsAccumNonLocalAtoms number of cells accumulated</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     * till iatom in current processor. vector of size</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * totalAtomsInCurrentProcessor</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a040a18a001d4feac841e90f110cac2fc">  123</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a040a18a001d4feac841e90f110cac2fc">getTotalAtomsAndNonLocalElementsInCurrentProcessor</a>(</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> &amp;             totalAtomsInCurrentProcessor,</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> &amp;             totalNonLocalElements,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>      std::vector&lt;unsigned int&gt; &amp;numberCellsForEachAtom,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>      std::vector&lt;unsigned int&gt; &amp;numberCellsAccumNonLocalAtoms);</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment"></span> </div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">     * @brief Returns the total number of total radial-spherical functions indexed by {i} present in atomicNumbers list.</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a31434cc00c7afe7807ae5ef1a17a5b1c">  133</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a31434cc00c7afe7807ae5ef1a17a5b1c">getTotalNumberOfRadialSphericalFunctions</a>();</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment"></span> </div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     * @brief Returns the shared_ptr of AtomCenteredSphericalFunctionBase associated with std::pair(atomic Number and lQuantumNo)</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>    <span class="keyword">const</span> std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;,</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>                   std::shared_ptr&lt;AtomCenteredSphericalFunctionBase&gt;&gt; &amp;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a159dfbec61f522c436e7ac29ac0b53ab">  140</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a159dfbec61f522c436e7ac29ac0b53ab">getSphericalFunctions</a>() <span class="keyword">const</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">     * @brief Returns the vector of size Natoms of all atoms in system</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>    <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae0d266ca2268a95e340b349c4a193841">  145</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae0d266ca2268a95e340b349c4a193841">getAtomicNumbers</a>() <span class="keyword">const</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">     * @brief Returns the atomIds of atoms present in current processor</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>    <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7c7ef4d53a0e4d88413bc7659ac2a3bb">  150</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7c7ef4d53a0e4d88413bc7659ac2a3bb">getAtomIdsInCurrentProcess</a>() <span class="keyword">const</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">     * @brief Returns the startIndex of spherical Function alpha associated with atomic number Znum</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a08cf85e2c80b37bd7733822f96e8d518">  155</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a08cf85e2c80b37bd7733822f96e8d518">getTotalSphericalFunctionIndexStart</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> Znum, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> alpha);</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>    <span class="comment">// COmputes the sparsity Pattern for the compact support Fn</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>    <span class="comment">// cutOffVal the max/min value to consider to be part of copact support</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>    <span class="comment">// cutOffType = 0 based on Fn Value, cutOffType = 1 based on Distance from</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>    <span class="comment">// atom</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ad5bfe7302c2ba29f9e6e194bb01447ec">  162</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ad5bfe7302c2ba29f9e6e194bb01447ec">computeSparseStructure</a>(</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>      std::shared_ptr&lt;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>        <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;NumberType,</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>                                        <span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;&gt;</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>        &amp;                basisOperationsPtr,</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> quadratureIndex,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>       cutOffVal  = 1.0E-8,</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> cutOffType = 0);</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span> </div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae70c3a3ea8fcc61cd6a8f7cf1ee54c1e">  173</a></span>    std::vector&lt;std::vector&lt;unsigned int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae70c3a3ea8fcc61cd6a8f7cf1ee54c1e">d_elementIndexesInAtomCompactSupport</a>;</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae522ff49322e46da45bf6b1c967d7829">  175</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae522ff49322e46da45bf6b1c967d7829">setImageCoordinates</a>(<span class="keyword">const</span> std::vector&lt;int&gt; &amp;                imageIds,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>                        <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;periodicCoords);</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span> </div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span> </div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>    <span class="keyword">const</span> std::vector&lt;int&gt; &amp;</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7d36e0177c10d0c493acf9140627b39d">  181</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7d36e0177c10d0c493acf9140627b39d">getAtomIdsInElement</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> iElem);</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span> </div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>    <span class="keyword">const</span> std::map&lt;unsigned int, std::vector&lt;int&gt;&gt; &amp;</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae2967faf3fa3dbad592b72738458d121">  184</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae2967faf3fa3dbad592b72738458d121">getSparsityPattern</a>();</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span> </div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a13eb26af02aeccbf0ff3efc6a2925ba0">  187</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a13eb26af02aeccbf0ff3efc6a2925ba0">atomSupportInElement</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> iElem);</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span> </div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#afe9ecb1443bbbf0190143c0b0f141912">  190</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_container.html#afe9ecb1443bbbf0190143c0b0f141912">getDataForSparseStructure</a>(</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;int&gt;&gt; &amp;sparsityPattern,</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;dealii::CellId&gt;&gt;</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>        &amp;elementIdsInAtomCompactSupport,</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>        &amp;                              elementIndexesInAtomCompactSupport,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>      <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;atomIdsInCurrentProcess,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                     numberElements);</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span> </div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>    <span class="comment">// A flattened vector that stores the coordinates of the atoms of interest</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>    <span class="comment">// in the unit cell</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>    <span class="comment">// Coord of atom I is stored at 3*I +0 ( x-coord),3*I+1 ( y-coord),3*I+2 (</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>    <span class="comment">// z-coord)</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa5474a0b2b48afb7900fd96ecf007fb6">  204</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa5474a0b2b48afb7900fd96ecf007fb6">d_atomCoords</a>;</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span> </div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>    <span class="comment">// A vector of size = number of atoms of interest</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>    <span class="comment">// the Ith atom in d_atomicNumbers has its coordinates</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>    <span class="comment">// in d_atomCoords[3*I+0], d_atomCoords[3*I+1], d_atomCoords[3*I+2]</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#af1008b877d74018f21c12998c70a2ae2">  209</a></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#af1008b877d74018f21c12998c70a2ae2">d_atomicNumbers</a>;</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span> </div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>    <span class="comment">// This maps the atom I in the unit cell to all its image atoms.</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>    <span class="comment">// number of image atoms of Ith atom = d_periodicImageCoord[I].size()/ dim</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>    <span class="comment">// with dim=3 The coordinates are stored as a flattened vector</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a24b0d5d730629fb9c7d7c02bc3fb0e5f">  214</a></span>    std::map&lt;unsigned int, std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a24b0d5d730629fb9c7d7c02bc3fb0e5f">d_periodicImageCoord</a>;</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span> </div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span> </div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>    <span class="comment">// This maps, from std::pair&lt;atomic number, \alpha&gt; to S_{z,\alpha},</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>    <span class="comment">// where \alpha is the index for unique radial function</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>    std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;,</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>             std::shared_ptr&lt;AtomCenteredSphericalFunctionBase&gt;&gt;</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae49dc9b11f643672f81097adfe3a1f98">  221</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae49dc9b11f643672f81097adfe3a1f98">d_sphericalFunctionsContainer</a>;</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>    <span class="comment">// Stores the number of  distinct Radial Functions for a particular AtomType</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#abbf0bdfa7784298d1392be1a616950cd">  223</a></span>    std::map&lt;unsigned int, unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#abbf0bdfa7784298d1392be1a616950cd">d_numRadialSphericalFunctions</a>;</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>    <span class="comment">// Stores the number of  distinct  Functions include m for a particular</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>    <span class="comment">// AtomType</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77269574e812177291c6368ed78e9bab">  226</a></span>    std::map&lt;unsigned int, unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77269574e812177291c6368ed78e9bab">d_numSphericalFunctions</a>;</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>    <span class="comment">// This maps is between atomId in unit cell and the sparsity pattern of the</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>    <span class="comment">// atom and its images in the unitcell domain.</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a228420859b96f15f0ff6a40394afe0a6">  229</a></span>    std::map&lt;unsigned int, std::vector&lt;int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a228420859b96f15f0ff6a40394afe0a6">d_sparsityPattern</a>;</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a0ec84533d1d663e8547a9fd30fbf55ca">  231</a></span>    std::vector&lt;std::vector&lt;dealii::CellId&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a0ec84533d1d663e8547a9fd30fbf55ca">d_elementIdsInAtomCompactSupport</a>;</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>    <span class="comment">// std::vector&lt;std::vector&lt;unsigned int&gt;&gt;</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>    <span class="comment">// d_elementIndexesInAtomCompactSupport;</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>    std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt;&gt;</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#afe85b319effc9a56311c25d85faeb0dd">  235</a></span>                                  <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#afe85b319effc9a56311c25d85faeb0dd">d_elementOneFieldIteratorsInAtomCompactSupport</a>;</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77ded61372eb250cb2514b9367525e7e">  236</a></span>    std::vector&lt;unsigned int&gt;     <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77ded61372eb250cb2514b9367525e7e">d_AtomIdsInCurrentProcess</a>;</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a8fb060be662c57aa4876c4c8fafa49e5">  237</a></span>    std::vector&lt;std::vector&lt;int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a8fb060be662c57aa4876c4c8fafa49e5">d_AtomIdsInElement</a>;</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>    std::map&lt;unsigned int, std::vector&lt;unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ada1ac0e215e40e566060b004d0d505d9">  239</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ada1ac0e215e40e566060b004d0d505d9">d_totalSphericalFunctionIndexStart</a>;</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span> </div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>  }; <span class="comment">// end of class AtomCenteredSphericalFunctionContainerBase</span></div>
+</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span> </div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONCONTAINERBASE_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_base_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a></div></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a040a18a001d4feac841e90f110cac2fc"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a040a18a001d4feac841e90f110cac2fc">dftfe::AtomCenteredSphericalFunctionContainer::getTotalAtomsAndNonLocalElementsInCurrentProcessor</a></div><div class="ttdeci">void getTotalAtomsAndNonLocalElementsInCurrentProcessor(unsigned int &amp;totalAtomsInCurrentProcessor, unsigned int &amp;totalNonLocalElements, std::vector&lt; unsigned int &gt; &amp;numberCellsForEachAtom, std::vector&lt; unsigned int &gt; &amp;numberCellsAccumNonLocalAtoms)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a05f2d1f56bcc4e02720ee36fab987128"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a05f2d1f56bcc4e02720ee36fab987128">dftfe::AtomCenteredSphericalFunctionContainer::init</a></div><div class="ttdeci">void init(const std::vector&lt; unsigned int &gt; &amp;atomicNumbers, const std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; &amp;listOfSphericalFunctions)</div><div class="ttdoc">Initialises the class with the atomicNumbers of various atoms and the AtomCenteredSphericalFn of vari...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a08cf85e2c80b37bd7733822f96e8d518"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a08cf85e2c80b37bd7733822f96e8d518">dftfe::AtomCenteredSphericalFunctionContainer::getTotalSphericalFunctionIndexStart</a></div><div class="ttdeci">const unsigned int getTotalSphericalFunctionIndexStart(unsigned int Znum, unsigned int alpha)</div><div class="ttdoc">Returns the startIndex of spherical Function alpha associated with atomic number Znum.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a0ec84533d1d663e8547a9fd30fbf55ca"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a0ec84533d1d663e8547a9fd30fbf55ca">dftfe::AtomCenteredSphericalFunctionContainer::d_elementIdsInAtomCompactSupport</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; dealii::CellId &gt; &gt; d_elementIdsInAtomCompactSupport</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:231</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a13eb26af02aeccbf0ff3efc6a2925ba0"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a13eb26af02aeccbf0ff3efc6a2925ba0">dftfe::AtomCenteredSphericalFunctionContainer::atomSupportInElement</a></div><div class="ttdeci">bool atomSupportInElement(unsigned int iElem)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a159dfbec61f522c436e7ac29ac0b53ab"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a159dfbec61f522c436e7ac29ac0b53ab">dftfe::AtomCenteredSphericalFunctionContainer::getSphericalFunctions</a></div><div class="ttdeci">const std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; &amp; getSphericalFunctions() const</div><div class="ttdoc">Returns the shared_ptr of AtomCenteredSphericalFunctionBase associated with std::pair(atomic Number a...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a1eee13633a46976ea10cd0e442bb9c04"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a1eee13633a46976ea10cd0e442bb9c04">dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfRadialSphericalFunctionsPerAtom</a></div><div class="ttdeci">unsigned int getTotalNumberOfRadialSphericalFunctionsPerAtom(unsigned int atomicNumber)</div><div class="ttdoc">Returns the he number of radial spherical functions indexed by {i} associated with an atomic number....</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a228420859b96f15f0ff6a40394afe0a6"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a228420859b96f15f0ff6a40394afe0a6">dftfe::AtomCenteredSphericalFunctionContainer::d_sparsityPattern</a></div><div class="ttdeci">std::map&lt; unsigned int, std::vector&lt; int &gt; &gt; d_sparsityPattern</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:229</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a24b0d5d730629fb9c7d7c02bc3fb0e5f"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a24b0d5d730629fb9c7d7c02bc3fb0e5f">dftfe::AtomCenteredSphericalFunctionContainer::d_periodicImageCoord</a></div><div class="ttdeci">std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; d_periodicImageCoord</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:214</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a24b37aab0dd6443a9c4c869311ed042a"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a24b37aab0dd6443a9c4c869311ed042a">dftfe::AtomCenteredSphericalFunctionContainer::getMaximumNumberOfSphericalFunctions</a></div><div class="ttdeci">unsigned int getMaximumNumberOfSphericalFunctions()</div><div class="ttdoc">Returns the maximum number of total spherical functions indexed by {ilm} across all atom Types presen...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a31434cc00c7afe7807ae5ef1a17a5b1c"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a31434cc00c7afe7807ae5ef1a17a5b1c">dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfRadialSphericalFunctions</a></div><div class="ttdeci">unsigned int getTotalNumberOfRadialSphericalFunctions()</div><div class="ttdoc">Returns the total number of total radial-spherical functions indexed by {i} present in atomicNumbers ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a339257c42991553326de1a8b3b9f57cd"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a339257c42991553326de1a8b3b9f57cd">dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfSphericalFunctionsPerAtom</a></div><div class="ttdeci">unsigned int getTotalNumberOfSphericalFunctionsPerAtom(unsigned int atomicNumber)</div><div class="ttdoc">Returns the he number of total spherical functions indexed by {ilm} associated with an atomic number....</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a411f556a781f31f28182df749defdad8"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a411f556a781f31f28182df749defdad8">dftfe::AtomCenteredSphericalFunctionContainer::getNumAtomCentersSize</a></div><div class="ttdeci">unsigned int getNumAtomCentersSize()</div><div class="ttdoc">Returns the number of atoms present in domain.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a77269574e812177291c6368ed78e9bab"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77269574e812177291c6368ed78e9bab">dftfe::AtomCenteredSphericalFunctionContainer::d_numSphericalFunctions</a></div><div class="ttdeci">std::map&lt; unsigned int, unsigned int &gt; d_numSphericalFunctions</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:226</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a77ded61372eb250cb2514b9367525e7e"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77ded61372eb250cb2514b9367525e7e">dftfe::AtomCenteredSphericalFunctionContainer::d_AtomIdsInCurrentProcess</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_AtomIdsInCurrentProcess</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:236</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a7c7ef4d53a0e4d88413bc7659ac2a3bb"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7c7ef4d53a0e4d88413bc7659ac2a3bb">dftfe::AtomCenteredSphericalFunctionContainer::getAtomIdsInCurrentProcess</a></div><div class="ttdeci">const std::vector&lt; unsigned int &gt; &amp; getAtomIdsInCurrentProcess() const</div><div class="ttdoc">Returns the atomIds of atoms present in current processor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a7d36e0177c10d0c493acf9140627b39d"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7d36e0177c10d0c493acf9140627b39d">dftfe::AtomCenteredSphericalFunctionContainer::getAtomIdsInElement</a></div><div class="ttdeci">const std::vector&lt; int &gt; &amp; getAtomIdsInElement(unsigned int iElem)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_a8fb060be662c57aa4876c4c8fafa49e5"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#a8fb060be662c57aa4876c4c8fafa49e5">dftfe::AtomCenteredSphericalFunctionContainer::d_AtomIdsInElement</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; int &gt; &gt; d_AtomIdsInElement</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:237</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_aa5474a0b2b48afb7900fd96ecf007fb6"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa5474a0b2b48afb7900fd96ecf007fb6">dftfe::AtomCenteredSphericalFunctionContainer::d_atomCoords</a></div><div class="ttdeci">std::vector&lt; double &gt; d_atomCoords</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:204</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_aa7d11836691e8c9729013e3abe3616fa"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa7d11836691e8c9729013e3abe3616fa">dftfe::AtomCenteredSphericalFunctionContainer::getAtomCoordinates</a></div><div class="ttdeci">const std::vector&lt; double &gt; &amp; getAtomCoordinates() const</div><div class="ttdoc">Returns the cooridnates of atom present in domain.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_ab68ef8a09cd27367b8979e11c12b3ea9"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab68ef8a09cd27367b8979e11c12b3ea9">dftfe::AtomCenteredSphericalFunctionContainer::getPeriodicImageCoordinatesList</a></div><div class="ttdeci">const std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp; getPeriodicImageCoordinatesList() const</div><div class="ttdoc">Returns the map of atomId vs vector of image coordinates.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_ab6cb7ca667f673e5674b923cd9c355a9"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab6cb7ca667f673e5674b923cd9c355a9">dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfSphericalFunctionsInCurrentProcessor</a></div><div class="ttdeci">unsigned int getTotalNumberOfSphericalFunctionsInCurrentProcessor()</div><div class="ttdoc">Returns the total number of total spherical functions indexed by {ilm} present in the current process...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_abbf0bdfa7784298d1392be1a616950cd"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#abbf0bdfa7784298d1392be1a616950cd">dftfe::AtomCenteredSphericalFunctionContainer::d_numRadialSphericalFunctions</a></div><div class="ttdeci">std::map&lt; unsigned int, unsigned int &gt; d_numRadialSphericalFunctions</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:223</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_acd99b65cf6846390a4f0c51ee17f0e7a"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#acd99b65cf6846390a4f0c51ee17f0e7a">dftfe::AtomCenteredSphericalFunctionContainer::initaliseCoordinates</a></div><div class="ttdeci">void initaliseCoordinates(const std::vector&lt; double &gt; &amp;atomCoords, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords, const std::vector&lt; int &gt; &amp;imageIds)</div><div class="ttdoc">Initialises the position of atoms, the image posisiton and image ids after every update of atom posit...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_ad5bfe7302c2ba29f9e6e194bb01447ec"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#ad5bfe7302c2ba29f9e6e194bb01447ec">dftfe::AtomCenteredSphericalFunctionContainer::computeSparseStructure</a></div><div class="ttdeci">void computeSparseStructure(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; NumberType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int quadratureIndex, const double cutOffVal=1.0E-8, const unsigned int cutOffType=0)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_ada1ac0e215e40e566060b004d0d505d9"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#ada1ac0e215e40e566060b004d0d505d9">dftfe::AtomCenteredSphericalFunctionContainer::d_totalSphericalFunctionIndexStart</a></div><div class="ttdeci">std::map&lt; unsigned int, std::vector&lt; unsigned int &gt; &gt; d_totalSphericalFunctionIndexStart</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:239</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_ae0d266ca2268a95e340b349c4a193841"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae0d266ca2268a95e340b349c4a193841">dftfe::AtomCenteredSphericalFunctionContainer::getAtomicNumbers</a></div><div class="ttdeci">const std::vector&lt; unsigned int &gt; &amp; getAtomicNumbers() const</div><div class="ttdoc">Returns the vector of size Natoms of all atoms in system.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_ae2967faf3fa3dbad592b72738458d121"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae2967faf3fa3dbad592b72738458d121">dftfe::AtomCenteredSphericalFunctionContainer::getSparsityPattern</a></div><div class="ttdeci">const std::map&lt; unsigned int, std::vector&lt; int &gt; &gt; &amp; getSparsityPattern()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_ae49dc9b11f643672f81097adfe3a1f98"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae49dc9b11f643672f81097adfe3a1f98">dftfe::AtomCenteredSphericalFunctionContainer::d_sphericalFunctionsContainer</a></div><div class="ttdeci">std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; d_sphericalFunctionsContainer</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:221</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_ae522ff49322e46da45bf6b1c967d7829"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae522ff49322e46da45bf6b1c967d7829">dftfe::AtomCenteredSphericalFunctionContainer::setImageCoordinates</a></div><div class="ttdeci">void setImageCoordinates(const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_ae70c3a3ea8fcc61cd6a8f7cf1ee54c1e"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae70c3a3ea8fcc61cd6a8f7cf1ee54c1e">dftfe::AtomCenteredSphericalFunctionContainer::d_elementIndexesInAtomCompactSupport</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; unsigned int &gt; &gt; d_elementIndexesInAtomCompactSupport</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:173</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_af1008b877d74018f21c12998c70a2ae2"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#af1008b877d74018f21c12998c70a2ae2">dftfe::AtomCenteredSphericalFunctionContainer::d_atomicNumbers</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_atomicNumbers</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:209</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_afe85b319effc9a56311c25d85faeb0dd"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#afe85b319effc9a56311c25d85faeb0dd">dftfe::AtomCenteredSphericalFunctionContainer::d_elementOneFieldIteratorsInAtomCompactSupport</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; d_elementOneFieldIteratorsInAtomCompactSupport</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionContainer.h:235</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_container_html_afe9ecb1443bbbf0190143c0b0f141912"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_container.html#afe9ecb1443bbbf0190143c0b0f141912">dftfe::AtomCenteredSphericalFunctionContainer::getDataForSparseStructure</a></div><div class="ttdeci">void getDataForSparseStructure(const std::map&lt; unsigned int, std::vector&lt; int &gt; &gt; &amp;sparsityPattern, const std::vector&lt; std::vector&lt; dealii::CellId &gt; &gt; &amp;elementIdsInAtomCompactSupport, const std::vector&lt; std::vector&lt; unsigned int &gt; &gt; &amp;elementIndexesInAtomCompactSupport, const std::vector&lt; unsigned int &gt; &amp;atomIdsInCurrentProcess, unsigned int numberElements)</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:85</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_spline_8h_source.html">AtomCenteredSphericalFunctionSpline.h</a>&quot;</code><br />
+<code>#include &quot;string&quot;</code><br />
+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;array&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;sstream&gt;</code><br />
+<code>#include &lt;<a class="el" href="file_readers_8h_source.html">fileReaders.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;interpolation.h&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_core_density_spline_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
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diff --git a/_atom_centered_spherical_function_core_density_spline_8h_source.html b/_atom_centered_spherical_function_core_density_spline_8h_source.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionCoreDensitySpline.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_core_density_spline_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONCOREDENSITYSPLINE_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONCOREDENSITYSPLINE_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_spline_8h.html">AtomCenteredSphericalFunctionSpline.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;string&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;array&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;sstream&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;<a class="code" href="file_readers_8h.html">fileReaders.h</a>&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;interpolation.h&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>{</div>
+<div class="foldopen" id="foldopen00039" data-start="{" data-end="};">
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html">   39</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html">AtomCenteredSphericalFunctionCoreDensitySpline</a></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">AtomCenteredSphericalFunctionSpline</a></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>  {</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @brief Creates splines for radial-core Density from file by applying suitable BC on spline and determining the cutOff Radius</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param[in] filename the location of file containing the data</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param[in] truncationTol the minimum function value afterwhich the</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * function is truncated.</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * @param[in]  consider0thEntry whether to replace the 0th fn value with the</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * 1st value in the data.</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html#a373536a0dd2d86bd51f56a1cdc8eccba">   51</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html#a373536a0dd2d86bd51f56a1cdc8eccba">AtomCenteredSphericalFunctionCoreDensitySpline</a>(</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      std::string filename,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keywordtype">double</span>      truncationTol    = 1E-10,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keywordtype">bool</span>        consider0thEntry = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>  };</div>
+</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONCOREDENSITYSPLINE_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_spline_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_spline_8h.html">AtomCenteredSphericalFunctionSpline.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_core_density_spline_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionCoreDensitySpline.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_core_density_spline_html_a373536a0dd2d86bd51f56a1cdc8eccba"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html#a373536a0dd2d86bd51f56a1cdc8eccba">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline::AtomCenteredSphericalFunctionCoreDensitySpline</a></div><div class="ttdeci">AtomCenteredSphericalFunctionCoreDensitySpline(std::string filename, double truncationTol=1E-10, bool consider0thEntry=true)</div><div class="ttdoc">Creates splines for radial-core Density from file by applying suitable BC on spline and determining t...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSpline.h:41</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="afile_readers_8h_html"><div class="ttname"><a href="file_readers_8h.html">fileReaders.h</a></div><div class="ttdoc">Contains commonly used I/O file utils functions.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+</table>
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+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionGaussian.h File Reference</div></div>
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+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_base_8h_source.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</code><br />
+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_gaussian_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+</table>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
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+<div class="header">
+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionGaussian.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_gaussian_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONGAUSSIAN_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONGAUSSIAN_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{</div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">   32</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">AtomCenteredSphericalFunctionGaussian</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#af2bf10390ff5f2ab9f22d639acada402">   36</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#af2bf10390ff5f2ab9f22d639acada402">AtomCenteredSphericalFunctionGaussian</a>(<span class="keywordtype">double</span>       RcParameter,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>                                          <span class="keywordtype">double</span>       RmaxParameter,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>                                          <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lParameter);</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ad2e49e21ca2d62f36e342c882a9581e7">   41</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ad2e49e21ca2d62f36e342c882a9581e7">getRadialValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5c831d74e7aaafebb3a101c62daff62">   44</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5c831d74e7aaafebb3a101c62daff62">getQuantumNumbern</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#a1af26024c1a0aa01425b8dcf32404cb1">   47</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#a1af26024c1a0aa01425b8dcf32404cb1">getrMinVal</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5bdf42dcd93117309887ad3157246fe">   50</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5bdf42dcd93117309887ad3157246fe">getDerivativeValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#aa0ef9eb00904bb57b113511ff43ba772">   53</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#aa0ef9eb00904bb57b113511ff43ba772">d_rMinVal</a>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ae9b7017b2ef3f3cd1b35e3bda5acdfbf">   54</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ae9b7017b2ef3f3cd1b35e3bda5acdfbf">d_NormalizationConstant</a>;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#a4162ce0d3aad6749d500a1d35a3c772e">   55</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#a4162ce0d3aad6749d500a1d35a3c772e">d_Rc</a>;</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>  };</div>
+</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONGAUSSIAN_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_base_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:28</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_gaussian_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionGaussian.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_gaussian_html_a1af26024c1a0aa01425b8dcf32404cb1"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#a1af26024c1a0aa01425b8dcf32404cb1">dftfe::AtomCenteredSphericalFunctionGaussian::getrMinVal</a></div><div class="ttdeci">double getrMinVal() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_gaussian_html_a4162ce0d3aad6749d500a1d35a3c772e"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#a4162ce0d3aad6749d500a1d35a3c772e">dftfe::AtomCenteredSphericalFunctionGaussian::d_Rc</a></div><div class="ttdeci">double d_Rc</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionGaussian.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_gaussian_html_aa0ef9eb00904bb57b113511ff43ba772"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#aa0ef9eb00904bb57b113511ff43ba772">dftfe::AtomCenteredSphericalFunctionGaussian::d_rMinVal</a></div><div class="ttdeci">double d_rMinVal</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionGaussian.h:53</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_gaussian_html_ac5bdf42dcd93117309887ad3157246fe"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5bdf42dcd93117309887ad3157246fe">dftfe::AtomCenteredSphericalFunctionGaussian::getDerivativeValue</a></div><div class="ttdeci">std::vector&lt; double &gt; getDerivativeValue(double r) const override</div><div class="ttdoc">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_gaussian_html_ac5c831d74e7aaafebb3a101c62daff62"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5c831d74e7aaafebb3a101c62daff62">dftfe::AtomCenteredSphericalFunctionGaussian::getQuantumNumbern</a></div><div class="ttdeci">unsigned int getQuantumNumbern() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_gaussian_html_ad2e49e21ca2d62f36e342c882a9581e7"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ad2e49e21ca2d62f36e342c882a9581e7">dftfe::AtomCenteredSphericalFunctionGaussian::getRadialValue</a></div><div class="ttdeci">double getRadialValue(double r) const override</div><div class="ttdoc">Computes the Radial Value of the Function at distance r.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_gaussian_html_ae9b7017b2ef3f3cd1b35e3bda5acdfbf"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ae9b7017b2ef3f3cd1b35e3bda5acdfbf">dftfe::AtomCenteredSphericalFunctionGaussian::d_NormalizationConstant</a></div><div class="ttdeci">double d_NormalizationConstant</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionGaussian.h:54</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_gaussian_html_af2bf10390ff5f2ab9f22d639acada402"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#af2bf10390ff5f2ab9f22d639acada402">dftfe::AtomCenteredSphericalFunctionGaussian::AtomCenteredSphericalFunctionGaussian</a></div><div class="ttdeci">AtomCenteredSphericalFunctionGaussian(double RcParameter, double RmaxParameter, unsigned int lParameter)</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_spline_8h_source.html">AtomCenteredSphericalFunctionSpline.h</a>&quot;</code><br />
+<code>#include &quot;string&quot;</code><br />
+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;array&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;sstream&gt;</code><br />
+<code>#include &lt;<a class="el" href="file_readers_8h_source.html">fileReaders.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;interpolation.h&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_local_potential_spline_8h_source.html">Go to the source code of this file.</a></p>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionLocalPotentialSpline.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_local_potential_spline_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONLOCALPOTENTIALSPLINE_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONLOCALPOTENTIALSPLINE_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_spline_8h.html">AtomCenteredSphericalFunctionSpline.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;string&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;array&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;sstream&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;<a class="code" href="file_readers_8h.html">fileReaders.h</a>&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;interpolation.h&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>{</div>
+<div class="foldopen" id="foldopen00039" data-start="{" data-end="};">
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html">   39</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html">AtomCenteredSphericalFunctionLocalPotentialSpline</a></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">AtomCenteredSphericalFunctionSpline</a></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>  {</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @brief Creates splines for radial-Local Potential from file by applying suitable BC on spline and determining the cutOff Radius</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param[in] filename the location of file containing the data</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param[in] atomAttribute the atomic number</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * @param[in] truncationTol the minimum function value afterwhich the</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * function is truncated.</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * @param[in]  maxAllowedTail Maximum distance before the function is</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * evaluated as Z/r</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html#a33cb3d06e7e929fe7fae5a07fd35e2ae">   52</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html#a33cb3d06e7e929fe7fae5a07fd35e2ae">AtomCenteredSphericalFunctionLocalPotentialSpline</a>(</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      std::string filename,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keywordtype">double</span>      atomAttribute,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keywordtype">double</span>      truncationTol  = 1E-10,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="keywordtype">double</span>      maxAllowedTail = 8.0001);</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>  };</div>
+</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONLOCALPOTENTIALSPLINE_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_spline_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_spline_8h.html">AtomCenteredSphericalFunctionSpline.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_local_potential_spline_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html">dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionLocalPotentialSpline.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_local_potential_spline_html_a33cb3d06e7e929fe7fae5a07fd35e2ae"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html#a33cb3d06e7e929fe7fae5a07fd35e2ae">dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline::AtomCenteredSphericalFunctionLocalPotentialSpline</a></div><div class="ttdeci">AtomCenteredSphericalFunctionLocalPotentialSpline(std::string filename, double atomAttribute, double truncationTol=1E-10, double maxAllowedTail=8.0001)</div><div class="ttdoc">Creates splines for radial-Local Potential from file by applying suitable BC on spline and determinin...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSpline.h:41</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="afile_readers_8h_html"><div class="ttname"><a href="file_readers_8h.html">fileReaders.h</a></div><div class="ttdoc">Contains commonly used I/O file utils functions.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_spline_8h_source.html">AtomCenteredSphericalFunctionSpline.h</a>&quot;</code><br />
+<code>#include &quot;string&quot;</code><br />
+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;array&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;sstream&gt;</code><br />
+<code>#include &lt;<a class="el" href="file_readers_8h_source.html">fileReaders.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;interpolation.h&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_projector_spline_8h_source.html">Go to the source code of this file.</a></p>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionProjectorSpline.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_projector_spline_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONPROJECTORSPLINE_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONPROJECTORSPLINE_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_spline_8h.html">AtomCenteredSphericalFunctionSpline.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;string&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;array&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;sstream&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;<a class="code" href="file_readers_8h.html">fileReaders.h</a>&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;interpolation.h&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>{</div>
+<div class="foldopen" id="foldopen00039" data-start="{" data-end="};">
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html">   39</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html">AtomCenteredSphericalFunctionProjectorSpline</a></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">AtomCenteredSphericalFunctionSpline</a></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>  {</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @brief Creates splines for radial-Local Potential from file by applying suitable BC on spline and determining the cutOff Radius</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param[in] filename the location of file containing the data</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param[in] l quantumNumber-l</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * @param[in] radialPower  mulitply the data with pow(r,radialPower)</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * @param[in] colIndex the column Number where the function data is present</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * @param[in] totalColSize the total number oc columns in file</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * @param[in] truncationTol the minimum function value afterwhich the</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     * function is truncated.</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * @param[in]  consider0thEntry whether to replace the 0th fn value with the</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * 1st value in the data.</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html#ae3ec1777699a250084ddcb85d3bafbae">   55</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html#ae3ec1777699a250084ddcb85d3bafbae">AtomCenteredSphericalFunctionProjectorSpline</a>(std::string  filename,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>                                                 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> l,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>                                                 <span class="keywordtype">int</span>          radialPower,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>                                                 <span class="keywordtype">int</span>          colIndex,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>                                                 <span class="keywordtype">int</span>          totalColSize,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>                                                 <span class="keywordtype">double</span> truncationTol  = 1E-10,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>                                                 <span class="keywordtype">bool</span> consider0thEntry = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>  };</div>
+</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONPROJECTORSPLINE_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_spline_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_spline_8h.html">AtomCenteredSphericalFunctionSpline.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_projector_spline_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html">dftfe::AtomCenteredSphericalFunctionProjectorSpline</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionProjectorSpline.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_projector_spline_html_ae3ec1777699a250084ddcb85d3bafbae"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html#ae3ec1777699a250084ddcb85d3bafbae">dftfe::AtomCenteredSphericalFunctionProjectorSpline::AtomCenteredSphericalFunctionProjectorSpline</a></div><div class="ttdeci">AtomCenteredSphericalFunctionProjectorSpline(std::string filename, unsigned int l, int radialPower, int colIndex, int totalColSize, double truncationTol=1E-10, bool consider0thEntry=true)</div><div class="ttdoc">Creates splines for radial-Local Potential from file by applying suitable BC on spline and determinin...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSpline.h:41</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="afile_readers_8h_html"><div class="ttname"><a href="file_readers_8h.html">fileReaders.h</a></div><div class="ttdoc">Contains commonly used I/O file utils functions.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_base_8h_source.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</code><br />
+<code>#include &quot;boost/math/special_functions/sinc.hpp&quot;</code><br />
+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_sinc_8h_source.html">Go to the source code of this file.</a></p>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionSinc.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_sinc_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONSINC_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONSINC_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;boost/math/special_functions/sinc.hpp&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{</div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">   32</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">AtomCenteredSphericalFunctionSinc</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a64123e195517f7833a3b3b16dd7e12f9">   36</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a64123e195517f7833a3b3b16dd7e12f9">AtomCenteredSphericalFunctionSinc</a>(<span class="keywordtype">double</span>       RcParameter,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>                                      <span class="keywordtype">double</span>       RmaxParameter,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>                                      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lParameter);</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#aaae97f41c916e578ae7d71c8e77f7dc2">   41</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#aaae97f41c916e578ae7d71c8e77f7dc2">getRadialValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#ac5fa6bb15c6a27eee070355cb578c1c8">   44</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#ac5fa6bb15c6a27eee070355cb578c1c8">getQuantumNumbern</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a0ac165aea58013c0043863529850f3d8">   47</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a0ac165aea58013c0043863529850f3d8">getrMinVal</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a50207210a59eef866d1a09c82501b28a">   50</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a50207210a59eef866d1a09c82501b28a">getDerivativeValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#ae787a12a284f2516369ae4ce23242c5c">   53</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#ae787a12a284f2516369ae4ce23242c5c">d_rMinVal</a>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a6e30fb733607296c2ac6d851b3a04265">   54</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a6e30fb733607296c2ac6d851b3a04265">d_NormalizationConstant</a>;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a184e560b7a316f8b519e5deedf5bd0c7">   55</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a184e560b7a316f8b519e5deedf5bd0c7">d_Rc</a>;</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>  };</div>
+</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONSINC_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_base_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:28</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_sinc_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSinc.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_sinc_html_a0ac165aea58013c0043863529850f3d8"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a0ac165aea58013c0043863529850f3d8">dftfe::AtomCenteredSphericalFunctionSinc::getrMinVal</a></div><div class="ttdeci">double getrMinVal() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_sinc_html_a184e560b7a316f8b519e5deedf5bd0c7"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a184e560b7a316f8b519e5deedf5bd0c7">dftfe::AtomCenteredSphericalFunctionSinc::d_Rc</a></div><div class="ttdeci">double d_Rc</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSinc.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_sinc_html_a50207210a59eef866d1a09c82501b28a"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a50207210a59eef866d1a09c82501b28a">dftfe::AtomCenteredSphericalFunctionSinc::getDerivativeValue</a></div><div class="ttdeci">std::vector&lt; double &gt; getDerivativeValue(double r) const override</div><div class="ttdoc">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_sinc_html_a64123e195517f7833a3b3b16dd7e12f9"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a64123e195517f7833a3b3b16dd7e12f9">dftfe::AtomCenteredSphericalFunctionSinc::AtomCenteredSphericalFunctionSinc</a></div><div class="ttdeci">AtomCenteredSphericalFunctionSinc(double RcParameter, double RmaxParameter, unsigned int lParameter)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_sinc_html_a6e30fb733607296c2ac6d851b3a04265"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a6e30fb733607296c2ac6d851b3a04265">dftfe::AtomCenteredSphericalFunctionSinc::d_NormalizationConstant</a></div><div class="ttdeci">double d_NormalizationConstant</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSinc.h:54</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_sinc_html_aaae97f41c916e578ae7d71c8e77f7dc2"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#aaae97f41c916e578ae7d71c8e77f7dc2">dftfe::AtomCenteredSphericalFunctionSinc::getRadialValue</a></div><div class="ttdeci">double getRadialValue(double r) const override</div><div class="ttdoc">Computes the Radial Value of the Function at distance r.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_sinc_html_ac5fa6bb15c6a27eee070355cb578c1c8"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#ac5fa6bb15c6a27eee070355cb578c1c8">dftfe::AtomCenteredSphericalFunctionSinc::getQuantumNumbern</a></div><div class="ttdeci">unsigned int getQuantumNumbern() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_sinc_html_ae787a12a284f2516369ae4ce23242c5c"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#ae787a12a284f2516369ae4ce23242c5c">dftfe::AtomCenteredSphericalFunctionSinc::d_rMinVal</a></div><div class="ttdeci">double d_rMinVal</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSinc.h:53</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   </div>
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionSpline.h File Reference</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_base_8h_source.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</code><br />
+<code>#include &quot;string&quot;</code><br />
+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;array&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;sstream&gt;</code><br />
+<code>#include &lt;<a class="el" href="file_readers_8h_source.html">fileReaders.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;interpolation.h&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_spline_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionSpline.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_spline_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONSPLINE_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONSPLINE_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;string&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;array&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;sstream&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;<a class="code" href="file_readers_8h.html">fileReaders.h</a>&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;interpolation.h&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>{</div>
+<div class="foldopen" id="foldopen00039" data-start="{" data-end="};">
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">   39</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">AtomCenteredSphericalFunctionSpline</a></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>  {</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">   44</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">   47</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">   50</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">getrMinVal</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>  <span class="keyword">protected</span>:</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">   53</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">d_rMin</a>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">   55</a></span>    alglib::spline1dinterpolant <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">d_radialSplineObject</a>;</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>  };</div>
+</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONSPLINE_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_base_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:28</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSpline.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html_a51c6ceba09faf571b76194cec6b824a2"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">dftfe::AtomCenteredSphericalFunctionSpline::getRadialValue</a></div><div class="ttdeci">double getRadialValue(double r) const override</div><div class="ttdoc">Computes the Radial Value of the Function at distance r.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html_a7673d220d1e2b8ac5e75159158f6c607"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">dftfe::AtomCenteredSphericalFunctionSpline::getDerivativeValue</a></div><div class="ttdeci">std::vector&lt; double &gt; getDerivativeValue(double r) const override</div><div class="ttdoc">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html_a9a5c598613f9d34f3c42562a077c4b33"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">dftfe::AtomCenteredSphericalFunctionSpline::getrMinVal</a></div><div class="ttdeci">double getrMinVal() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html_ac222c8e8d0e0c7ea949a7de2b3909ceb"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">dftfe::AtomCenteredSphericalFunctionSpline::d_radialSplineObject</a></div><div class="ttdeci">alglib::spline1dinterpolant d_radialSplineObject</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSpline.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html_ac4b25cbf2dc4f7ef2ab578b484953897"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">dftfe::AtomCenteredSphericalFunctionSpline::d_rMin</a></div><div class="ttdeci">double d_rMin</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSpline.h:53</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="afile_readers_8h_html"><div class="ttname"><a href="file_readers_8h.html">fileReaders.h</a></div><div class="ttdoc">Contains commonly used I/O file utils functions.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_spline_8h_source.html">AtomCenteredSphericalFunctionSpline.h</a>&quot;</code><br />
+<code>#include &quot;string&quot;</code><br />
+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;array&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;sstream&gt;</code><br />
+<code>#include &lt;<a class="el" href="file_readers_8h_source.html">fileReaders.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;interpolation.h&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_valence_density_spline_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
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+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html">dftfe::AtomCenteredSphericalFunctionValenceDensitySpline</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionValenceDensitySpline.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_valence_density_spline_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONVALENCEDENSITYSPLINE_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONVALENCEDENSITYSPLINE_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_spline_8h.html">AtomCenteredSphericalFunctionSpline.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;string&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;array&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;sstream&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;<a class="code" href="file_readers_8h.html">fileReaders.h</a>&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;interpolation.h&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>{</div>
+<div class="foldopen" id="foldopen00039" data-start="{" data-end="};">
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html">   39</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html">AtomCenteredSphericalFunctionValenceDensitySpline</a></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">AtomCenteredSphericalFunctionSpline</a></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>  {</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @brief Creates splines for radial-Valence Density from file by applying suitable BC on spline and determining the cutOff Radius</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param[in] filename the location of file containing the data</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param[in] truncationTol the minimum function value afterwhich the</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * function is truncated.</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * @param[in]  consider0thEntry whether to replace the 0th fn value with the</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * 1st value in the data.</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html#a105e14f3121d48910e50439a50b9f0d1">   51</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html#a105e14f3121d48910e50439a50b9f0d1">AtomCenteredSphericalFunctionValenceDensitySpline</a>(</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      std::string filename,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keywordtype">double</span>      truncationTol    = 1E-10,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keywordtype">bool</span>        consider0thEntry = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>  };</div>
+</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONVALENCEDENSITYSPLINE_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_spline_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_spline_8h.html">AtomCenteredSphericalFunctionSpline.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_spline_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionSpline.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_valence_density_spline_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html">dftfe::AtomCenteredSphericalFunctionValenceDensitySpline</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionValenceDensitySpline.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_valence_density_spline_html_a105e14f3121d48910e50439a50b9f0d1"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html#a105e14f3121d48910e50439a50b9f0d1">dftfe::AtomCenteredSphericalFunctionValenceDensitySpline::AtomCenteredSphericalFunctionValenceDensitySpline</a></div><div class="ttdeci">AtomCenteredSphericalFunctionValenceDensitySpline(std::string filename, double truncationTol=1E-10, bool consider0thEntry=true)</div><div class="ttdoc">Creates splines for radial-Valence Density from file by applying suitable BC on spline and determinin...</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="afile_readers_8h_html"><div class="ttname"><a href="file_readers_8h.html">fileReaders.h</a></div><div class="ttdoc">Contains commonly used I/O file utils functions.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tr>
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionZOverR.h File Reference</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_base_8h_source.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</code><br />
+<code>#include &quot;string&quot;</code><br />
+<code>#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;array&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+</div>
+<p><a href="_atom_centered_spherical_function_z_over_r_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">dftfe::AtomCenteredSphericalFunctionZOverR</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">AtomCenteredSphericalFunctionZOverR.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_centered_spherical_function_z_over_r_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONZOVERR_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONZOVERR_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;string&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;boost/math/quadrature/gauss_kronrod.hpp&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;array&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span> </div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span> </div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>{</div>
+<div class="foldopen" id="foldopen00035" data-start="{" data-end="};">
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">   35</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">AtomCenteredSphericalFunctionZOverR</a></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  {</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ae2e6fec8ccd97352d456cd0a4e8a5272">   39</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ae2e6fec8ccd97352d456cd0a4e8a5272">AtomCenteredSphericalFunctionOneOverR</a>(<span class="keywordtype">double</span>       Z,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>                                          <span class="keywordtype">double</span>       Rtail,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>                                          <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> l);</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ac11de97fc708939047499e413f681501">   46</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ac11de97fc708939047499e413f681501">getRadialValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span> </div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#a808107dbab0531ae86f12e8c853279c6">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#a808107dbab0531ae86f12e8c853279c6">getDerivativeValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#af1c164f4c22a2ad36d44ea4884f1ca10">   52</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#af1c164f4c22a2ad36d44ea4884f1ca10">getrMinVal</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#a76030f4fdd136c8fa0725887072a0012">   55</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#a76030f4fdd136c8fa0725887072a0012">d_rMin</a>;</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ad6e9fe2d6630fbc3ac8c4c27ee5acb4e">   56</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ad6e9fe2d6630fbc3ac8c4c27ee5acb4e">d_Zval</a>;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>  };</div>
+</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMCENTEREDSPHERICALFUNCTIONZOVERR_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_base_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:28</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_z_over_r_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">dftfe::AtomCenteredSphericalFunctionZOverR</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionZOverR.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_z_over_r_html_a76030f4fdd136c8fa0725887072a0012"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#a76030f4fdd136c8fa0725887072a0012">dftfe::AtomCenteredSphericalFunctionZOverR::d_rMin</a></div><div class="ttdeci">double d_rMin</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionZOverR.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_z_over_r_html_a808107dbab0531ae86f12e8c853279c6"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#a808107dbab0531ae86f12e8c853279c6">dftfe::AtomCenteredSphericalFunctionZOverR::getDerivativeValue</a></div><div class="ttdeci">std::vector&lt; double &gt; getDerivativeValue(double r) const override</div><div class="ttdoc">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_z_over_r_html_ac11de97fc708939047499e413f681501"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ac11de97fc708939047499e413f681501">dftfe::AtomCenteredSphericalFunctionZOverR::getRadialValue</a></div><div class="ttdeci">double getRadialValue(double r) const override</div><div class="ttdoc">Computes the Radial Value of the Function at distance r.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_z_over_r_html_ad6e9fe2d6630fbc3ac8c4c27ee5acb4e"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ad6e9fe2d6630fbc3ac8c4c27ee5acb4e">dftfe::AtomCenteredSphericalFunctionZOverR::d_Zval</a></div><div class="ttdeci">double d_Zval</div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionZOverR.h:56</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_z_over_r_html_ae2e6fec8ccd97352d456cd0a4e8a5272"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ae2e6fec8ccd97352d456cd0a4e8a5272">dftfe::AtomCenteredSphericalFunctionZOverR::AtomCenteredSphericalFunctionOneOverR</a></div><div class="ttdeci">AtomCenteredSphericalFunctionOneOverR(double Z, double Rtail, unsigned int l)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_z_over_r_html_af1c164f4c22a2ad36d44ea4884f1ca10"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#af1c164f4c22a2ad36d44ea4884f1ca10">dftfe::AtomCenteredSphericalFunctionZOverR::getrMinVal</a></div><div class="ttdeci">double getrMinVal() const</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+<a href="#nested-classes">Classes</a> &#124;
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+  <div class="headertitle"><div class="title">AtomPseudoWavefunctions.h File Reference</div></div>
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+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="_atom_centered_spherical_function_base_8h_source.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</code><br />
+<code>#include &quot;string&quot;</code><br />
+<code>#include &lt;boost/math/special_functions/spherical_harmonic.hpp&gt;</code><br />
+<code>#include &lt;boost/math/special_functions/laguerre.hpp&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;array&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;sstream&gt;</code><br />
+<code>#include &lt;functional&gt;</code><br />
+<code>#include &lt;<a class="el" href="file_readers_8h_source.html">fileReaders.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;interpolation.h&gt;</code><br />
+<code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;deal.II/grid/tria.h&gt;</code><br />
+</div>
+<p><a href="_atom_pseudo_wavefunctions_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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diff --git a/_atom_pseudo_wavefunctions_8h_source.html b/_atom_pseudo_wavefunctions_8h_source.html
new file mode 100644
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+++ b/_atom_pseudo_wavefunctions_8h_source.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
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+<div class="header">
+  <div class="headertitle"><div class="title">AtomPseudoWavefunctions.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atom_pseudo_wavefunctions_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMPSEUDOWAVEFUNCTIONS_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMPSEUDOWAVEFUNCTIONS_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;string&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;boost/math/special_functions/spherical_harmonic.hpp&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;boost/math/special_functions/laguerre.hpp&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;array&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;sstream&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="preprocessor">#include &lt;functional&gt;</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="preprocessor">#include &lt;<a class="code" href="file_readers_8h.html">fileReaders.h</a>&gt;</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="preprocessor">#include &lt;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&gt;</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="preprocessor">#include &lt;interpolation.h&gt;</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="preprocessor">#include &lt;deal.II/grid/tria.h&gt;</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>{</div>
+<div class="foldopen" id="foldopen00045" data-start="{" data-end="};">
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">   45</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">AtomPseudoWavefunctions</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>  {</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#ac25f8f36e022c138dc0853bde42de731">   48</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#ac25f8f36e022c138dc0853bde42de731">AtomPseudoWavefunctions</a>(std::string  filename,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>                            <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>                            <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> l);</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#af90de2553f63b35f26fe85cf4d995330">   53</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#af90de2553f63b35f26fe85cf4d995330">getRadialValue</a>(<span class="keywordtype">double</span> r) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a9991c3f263f7ac2e549ae64b1bcdfa0c">   56</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a9991c3f263f7ac2e549ae64b1bcdfa0c">getQuantumNumbern</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a789676ddf3ac735027a0e706e563c3c7">   59</a></span>    <a class="code hl_function" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a789676ddf3ac735027a0e706e563c3c7">getrMinVal</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a3d6a9c9e64b92fafd42f99f88e4c50fb">   62</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a3d6a9c9e64b92fafd42f99f88e4c50fb">d_nQuantumNumber</a>;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#aabd3f022a6ad08305c9f247cb06c3156">   63</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#aabd3f022a6ad08305c9f247cb06c3156">d_lQuantumNumber</a>;</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a68230b10dc7972710ae08c634e6c5ac2">   64</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a68230b10dc7972710ae08c634e6c5ac2">d_rMin</a>;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a59231822cd8d8e1e3c18aec9cd4f5bbb">   66</a></span>    alglib::spline1dinterpolant <a class="code hl_variable" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a59231822cd8d8e1e3c18aec9cd4f5bbb">d_radialSplineObject</a>;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>  };</div>
+</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMPSEUDOWAVEFUNCTIONS_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_base_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_base_8h.html">AtomCenteredSphericalFunctionBase.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_centered_spherical_function_base_html"><div class="ttname"><a href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></div><div class="ttdef"><b>Definition</b> AtomCenteredSphericalFunctionBase.h:28</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_pseudo_wavefunctions_html"><div class="ttname"><a href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></div><div class="ttdef"><b>Definition</b> AtomPseudoWavefunctions.h:46</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_pseudo_wavefunctions_html_a3d6a9c9e64b92fafd42f99f88e4c50fb"><div class="ttname"><a href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a3d6a9c9e64b92fafd42f99f88e4c50fb">dftfe::AtomPseudoWavefunctions::d_nQuantumNumber</a></div><div class="ttdeci">unsigned int d_nQuantumNumber</div><div class="ttdef"><b>Definition</b> AtomPseudoWavefunctions.h:62</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_pseudo_wavefunctions_html_a59231822cd8d8e1e3c18aec9cd4f5bbb"><div class="ttname"><a href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a59231822cd8d8e1e3c18aec9cd4f5bbb">dftfe::AtomPseudoWavefunctions::d_radialSplineObject</a></div><div class="ttdeci">alglib::spline1dinterpolant d_radialSplineObject</div><div class="ttdef"><b>Definition</b> AtomPseudoWavefunctions.h:66</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_pseudo_wavefunctions_html_a68230b10dc7972710ae08c634e6c5ac2"><div class="ttname"><a href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a68230b10dc7972710ae08c634e6c5ac2">dftfe::AtomPseudoWavefunctions::d_rMin</a></div><div class="ttdeci">double d_rMin</div><div class="ttdef"><b>Definition</b> AtomPseudoWavefunctions.h:64</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_pseudo_wavefunctions_html_a789676ddf3ac735027a0e706e563c3c7"><div class="ttname"><a href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a789676ddf3ac735027a0e706e563c3c7">dftfe::AtomPseudoWavefunctions::getrMinVal</a></div><div class="ttdeci">double getrMinVal() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_pseudo_wavefunctions_html_a9991c3f263f7ac2e549ae64b1bcdfa0c"><div class="ttname"><a href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a9991c3f263f7ac2e549ae64b1bcdfa0c">dftfe::AtomPseudoWavefunctions::getQuantumNumbern</a></div><div class="ttdeci">unsigned int getQuantumNumbern() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_pseudo_wavefunctions_html_aabd3f022a6ad08305c9f247cb06c3156"><div class="ttname"><a href="classdftfe_1_1_atom_pseudo_wavefunctions.html#aabd3f022a6ad08305c9f247cb06c3156">dftfe::AtomPseudoWavefunctions::d_lQuantumNumber</a></div><div class="ttdeci">unsigned int d_lQuantumNumber</div><div class="ttdef"><b>Definition</b> AtomPseudoWavefunctions.h:63</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_pseudo_wavefunctions_html_ac25f8f36e022c138dc0853bde42de731"><div class="ttname"><a href="classdftfe_1_1_atom_pseudo_wavefunctions.html#ac25f8f36e022c138dc0853bde42de731">dftfe::AtomPseudoWavefunctions::AtomPseudoWavefunctions</a></div><div class="ttdeci">AtomPseudoWavefunctions(std::string filename, unsigned int n, unsigned int l)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atom_pseudo_wavefunctions_html_af90de2553f63b35f26fe85cf4d995330"><div class="ttname"><a href="classdftfe_1_1_atom_pseudo_wavefunctions.html#af90de2553f63b35f26fe85cf4d995330">dftfe::AtomPseudoWavefunctions::getRadialValue</a></div><div class="ttdeci">double getRadialValue(double r) const override</div><div class="ttdoc">Computes the Radial Value of the Function at distance r.</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="afile_readers_8h_html"><div class="ttname"><a href="file_readers_8h.html">fileReaders.h</a></div><div class="ttdoc">Contains commonly used I/O file utils functions.</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/_atomic_centered_non_local_operator_8h.html b/_atomic_centered_non_local_operator_8h.html
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">AtomicCenteredNonLocalOperator.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="_multi_vector_8h_source.html">MultiVector.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_atom_centered_spherical_function_container_8h_source.html">AtomCenteredSphericalFunctionContainer.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="spherical_harmonic_utils_8h_source.html">sphericalHarmonicUtils.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code><br />
+<code>#include &lt;memory&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="pseudo_utils_8h_source.html">pseudoUtils.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="vector_utilities_8h_source.html">vectorUtilities.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_m_p_i_pattern_p2_p_8h_source.html">MPIPatternP2P.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_device_type_config_8h_source.html">DeviceTypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+<code>#include &lt;<a class="el" href="linear_algebra_operations_8h_source.html">linearAlgebraOperations.h</a>&gt;</code><br />
+<code>#include &quot;../src/atom/AtomicCenteredNonLocalOperator.t.cc&quot;</code><br />
+</div>
+<p><a href="_atomic_centered_non_local_operator_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
+Enumerations</h2></td></tr>
+<tr class="memitem:a45fd2d39284f0103960f3dd8b7e6bb9f" id="r_a45fd2d39284f0103960f3dd8b7e6bb9f"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">dftfe::CouplingStructure</a> { <a class="el" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9faa0e17e2709a0404ae3d7de03b8ea9093">dftfe::diagonal</a>
+, <a class="el" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9fa0eccef1fe0100f85b12e6eabe08eaff6">dftfe::dense</a>
+, <a class="el" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9fa47647a2acac5f8d4315bd358f9a7ea75">dftfe::blockDiagonal</a>
+ }</td></tr>
+<tr class="memdesc:a45fd2d39284f0103960f3dd8b7e6bb9f"><td class="mdescLeft">&#160;</td><td class="mdescRight">Enum class that lists used in the non-local Operator.  <a href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">More...</a><br /></td></tr>
+<tr class="separator:a45fd2d39284f0103960f3dd8b7e6bb9f"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+  <div class="headertitle"><div class="title">AtomicCenteredNonLocalOperator.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atomic_centered_non_local_operator_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Kartick Ramakrishnan, Vishal Subramanian, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ATOMICCENTEREDNONLOCALOPERATOR_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ATOMICCENTEREDNONLOCALOPERATOR_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="_multi_vector_8h.html">MultiVector.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="_atom_centered_spherical_function_container_8h.html">AtomCenteredSphericalFunctionContainer.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="spherical_harmonic_utils_8h.html">sphericalHarmonicUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;memory&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &quot;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;<a class="code" href="pseudo_utils_8h.html">pseudoUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;<a class="code" href="vector_utilities_8h.html">vectorUtilities.h</a>&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;<a class="code" href="_m_p_i_pattern_p2_p_8h.html">MPIPatternP2P.h</a>&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="preprocessor">#include &lt;<a class="code" href="_multi_vector_8h.html">MultiVector.h</a>&gt;</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="preprocessor">#include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">#include &lt;<a class="code" href="linear_algebra_operations_8h.html">linearAlgebraOperations.h</a>&gt;</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">   * @brief Enum class that lists</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">   * used in the non-local Operator</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00047" data-start="{" data-end="};">
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">   47</a></span>  <span class="keyword">enum class</span> <a class="code hl_enumeration" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">CouplingStructure</a></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>  {</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9faa0e17e2709a0404ae3d7de03b8ea9093">diagonal</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9fa0eccef1fe0100f85b12e6eabe08eaff6">dense</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9fa47647a2acac5f8d4315bd358f9a7ea75">blockDiagonal</a></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>  };</div>
+</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType, dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00057" data-start="{" data-end="};">
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html">   57</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_atomic_centered_non_local_operator.html">AtomicCenteredNonLocalOperator</a></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>  {</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a99d27e7123147c740707647893a5e7a5">   60</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a99d27e7123147c740707647893a5e7a5">AtomicCenteredNonLocalOperator</a>(</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>        BLASWrapperPtr,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      std::shared_ptr&lt;</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>        <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt;ValueType, double, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>        basisOperatorPtr,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      std::shared_ptr&lt;AtomCenteredSphericalFunctionContainer&gt;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>                      atomCenteredSphericalFunctionContainer,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      <span class="keyword">const</span> MPI_Comm &amp;mpi_comm_parent);</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment"></span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * @brief Resizes various internal data members and selects the kpoint of interest.</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * @param[in] kPointIndex specifies the k-point of interest</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7ce46b4b1fd39e63e89e7131bc7ae710">   75</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7ce46b4b1fd39e63e89e7131bc7ae710">initialiseOperatorActionOnX</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> kPointIndex);<span class="comment"></span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     * @brief initialises the multivector object, waveFunctionBlockSize and resizes various internal data members.</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     * @param[in] waveFunctionBlockSize sets the wavefunction block size for the</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     * action of the nonlocal operator.</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     * @param[out] sphericalFunctionKetTimesVectorParFlattened, the multivector</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * that is initialised based on blocksize and partitioner.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afa3e39974ad698d3eb2dab9890744940">   84</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afa3e39974ad698d3eb2dab9890744940">initialiseFlattenedDataStructure</a>(</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> waveFunctionBlockSize,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueType, memorySpace&gt;</a></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>        &amp;sphericalFunctionKetTimesVectorParFlattened);<span class="comment"></span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     * @brief calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * @param[in] updateSparsity flag on whether the sparstiy patten was</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     * updated, hence the partitioner is updated.</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * @param[in] kPointWeights std::vector&lt;double&gt; of size number of kPoints</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     * @param[out] kPointCoordinates std::vector&lt;double&gt; of kPoint coordinates</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     * @param[in] basisOperationsPtr HOST FEBasisOperations shared_ptr required</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     * to indetify the element ids and quad points</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * @param[in] quadratureIndex quadrature index for sampling the spherical</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     * function. Quadrature Index is used to reinit basisOperationsPtr</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aeb5a9096d8ffca7811dd078b542a05c8">  100</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aeb5a9096d8ffca7811dd078b542a05c8">intitialisePartitionerKPointsAndComputeCMatrixEntries</a>(</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                 updateSparsity,</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;kPointWeights,</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;kPointCoordinates,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>      std::shared_ptr&lt;</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>          FEBasisOperations&lt;ValueType, double, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>                         basisOperationsPtr,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>      const unsigned int quadratureIndex);</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    <span class="comment">// for device specific initialise</span><span class="comment"></span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * @brief</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     * @param[in] totalAtomsInCurrentProcessor number of atoms in current</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * processor based on compact support</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     * @param[out] totalNonLocalElements number of nonLocal elements in current</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * processor</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     * @param[out] numberCellsForEachAtom number of cells associated which each</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     * atom in the current processor. vecot of size totalAtomsInCurrentProcessor</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     * @param[out] numberCellsAccumNonLocalAtoms number of cells accumulated</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * till iatom in current processor. vector of size</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     * totalAtomsInCurrentProcessor</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    initialiseCellWaveFunctionPointers(</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>        &amp;cellWaveFunctionMatrix);</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>    freeDeviceVectors();</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    <span class="comment">// Getter functions</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>    <span class="comment">// Returns the vector that takes in nonlocalElementIndex and returns the</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>    <span class="comment">// cellID</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>    <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa6dbeab0ff3b0813d630ac8d8868671d">  136</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa6dbeab0ff3b0813d630ac8d8868671d">getNonlocalElementToCellIdVector</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>    <span class="comment">// Returns the number of atoms in current processor</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a85225288ce9c0c27ece5ac9f9c936b88">  139</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a85225288ce9c0c27ece5ac9f9c936b88">getTotalAtomInCurrentProcessor</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span> </div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;dftfe::global_size_type, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a37819b2af29cd711245075471543bfae">  142</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a37819b2af29cd711245075471543bfae">getFlattenedNonLocalCellDofIndexToProcessDofIndexMap</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span> </div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a53d6e0d3a5dc54c2b33df787f79878a5">  145</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a53d6e0d3a5dc54c2b33df787f79878a5">getTotalNonLocalElementsInCurrentProcessor</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span> </div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a5b0a3b6c488de3d4034f40800e05e9ab">  148</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a5b0a3b6c488de3d4034f40800e05e9ab">getTotalNonLocalEntriesCurrentProcessor</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span> </div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a761bbbe738c725db2a12f32174d75f01">  151</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a761bbbe738c725db2a12f32174d75f01">getMaxSingleAtomEntries</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span> </div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa7d5113d2b676c3b8a35675e7fd52377">  154</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa7d5113d2b676c3b8a35675e7fd52377">atomSupportInElement</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> iElem) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span> </div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a10004e7f4c59c343e30c3c91443e3fef">  157</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a10004e7f4c59c343e30c3c91443e3fef">getGlobalDofAtomIdSphericalFnPair</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> atomId,</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>                                      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> alpha) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a70dcd73bd9afb0ae902eaaa6c3ce3e23">  161</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a70dcd73bd9afb0ae902eaaa6c3ce3e23">getLocalIdOfDistributedVec</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> globalId) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span> </div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>    std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#abb6330c167135fd110694be7bfd56fd3">  164</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#abb6330c167135fd110694be7bfd56fd3">getNonLocalElemIdToLocalElemIdMap</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span> </div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>    std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3ca152279542abc052ea9dc9d111d3b3">  167</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3ca152279542abc052ea9dc9d111d3b3">getAtomWiseNumberCellsInCompactSupport</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span> </div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>    std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a73690822ed01e25794e375699f4b8cc9">  170</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a73690822ed01e25794e375699f4b8cc9">getAtomWiseNumberCellsAccumulated</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>    <span class="keyword">const</span> std::vector&lt;ValueType&gt; &amp;</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a84f83b46caca0bfb80f788191bbcd54e">  173</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a84f83b46caca0bfb80f788191bbcd54e">getAtomCenteredKpointIndexedSphericalFnQuadValues</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span> </div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>    <span class="keyword">const</span> std::vector&lt;ValueType&gt; &amp;</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a2f1d0336492e5eaa5918feeff5f275fb">  176</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a2f1d0336492e5eaa5918feeff5f275fb">getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span> </div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>    <span class="keyword">const</span> std::map&lt;unsigned int, std::vector&lt;unsigned int&gt;&gt; &amp;</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a83d4a00e59959fa2b2e849eeae684e02">  179</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a83d4a00e59959fa2b2e849eeae684e02">getCellIdToAtomIdsLocalCompactSupportMap</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span> </div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>    <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a829a5d022586e9c3d03bacb1e6b8b62e">  182</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a829a5d022586e9c3d03bacb1e6b8b62e">getNonTrivialSphericalFnsPerCell</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span> </div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>    <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a42a63f86e880d795acff1173cd248693">  185</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a42a63f86e880d795acff1173cd248693">getNonTrivialSphericalFnsCellStartIndex</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span> </div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a698e1189ab6b233dda83087473de645d">  188</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a698e1189ab6b233dda83087473de645d">getTotalNonTrivialSphericalFnsOverAllCells</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span> </div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>    <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aadd594648d8829bc1b9dc45676ab40cd">  191</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aadd594648d8829bc1b9dc45676ab40cd">getNonTrivialAllCellsSphericalFnAlphaToElemIdMap</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span> </div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>    <span class="keyword">const</span> std::map&lt;unsigned int, std::vector&lt;unsigned int&gt;&gt; &amp;</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a028998f189c8c3c59f80c7a310e9a27b">  194</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a028998f189c8c3c59f80c7a310e9a27b">getAtomIdToNonTrivialSphericalFnCellStartIndex</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span> </div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>    <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a78887f0a45b28315ecab16988bee3bec">  197</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a78887f0a45b28315ecab16988bee3bec">getSphericalFnTimesVectorFlattenedVectorLocalIds</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span> </div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span> </div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>    <span class="comment">// Calls for both device and host</span><span class="comment"></span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">     * @brief compute sht action of coupling matrix on sphericalFunctionKetTimesVectorParFlattened.</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">     * @param[in] couplingtype structure of coupling matrix</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">     * @param[in] couplingMatrix entires of the coupling matrix V in</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">     * CVCconjtrans</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">     * @param[out] sphericalFunctionKetTimesVectorParFlattened multivector to</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">     * store results of CconjtransX which is initiliased using</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">     * initialiseFlattenedVector call. The results are stored in</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">     * sphericalFunctionKetTimesVectorParFlattened or internal data member based</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">     * on flagCopyResultsToMatrix.</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">     * @param[in] flagCopyResultsToMatrix flag to confirm whether to scal the</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">     * multivector sphericalFunctionKetTimesVectorParFlattened or store results</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">     * in internal data member.</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9f19d62d13a0a006da7d6cfd33edbb07">  216</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9f19d62d13a0a006da7d6cfd33edbb07">applyVOnCconjtransX</a>(</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>      <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">CouplingStructure</a>                                    couplingtype,</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, memorySpace&gt;</a> &amp;couplingMatrix,</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueType, memorySpace&gt;</a></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>        &amp;        sphericalFunctionKetTimesVectorParFlattened,</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> flagCopyResultsToMatrix = <span class="keyword">true</span>);<span class="comment"></span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">     * @brief copies the results from internal member to sphericalFunctionKetTimesVectorParFlattened, on which ghost values are called.</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">     * crucial operation for completion of the full CconjtranX on all cells</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">     * @param[in] sphericalFunctionKetTimesVectorParFlattened multivector to</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">     * store results of CconjtransX which is initiliased using</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">     * initialiseFlattenedVector call</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">     * @param[in] skip1 flag for compute-communication overlap in ChFSI on GPUs</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment">     * @param[in] skip2 flag for compute-communication overlap in ChFSI on GPUs</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8b735c24d3d0c32f4ec903d374fc7c41">  232</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8b735c24d3d0c32f4ec903d374fc7c41">applyAllReduceOnCconjtransX</a>(</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueType, memorySpace&gt;</a></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>        &amp;        sphericalFunctionKetTimesVectorParFlattened,</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> skipComm = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment"></span> </div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment">     * @brief computes the results of CconjtransX on the cells of interst specied by cellRange</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment">     * @param[in] X inpute cell level vector</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">     * @param[in] cellRange start and end element id in list of nonlocal</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment">     * elements</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a128b581e50cb3d8c0d676494f20148e7">  244</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a128b581e50cb3d8c0d676494f20148e7">applyCconjtransOnX</a>(<span class="keyword">const</span> ValueType *                           X,</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>                       <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; cellRange);</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment"></span> </div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="comment">     * @brief completes the VCconjX on nodal vector src. The src vector must have all ghost nodes and contraint nodes updated.</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="comment">     * @param[in] src input nodal vector on which operator acts on.</span></div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment">     * @param[in] kPointIndex kPoint of interst for current operation</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">     * @param[in] couplingtype structure of coupling matrix</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">     * @param[in] couplingMatrix entires of the coupling matrix V in</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">     * CVCconjtrans</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">     * @param[out] sphericalFunctionKetTimesVectorParFlattened multivector to</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">     * store results of CconjtransX which is initiliased using</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment">     * initialiseFlattenedVector call</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af2d45da243c92a979c321e14d8c0068a">  259</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af2d45da243c92a979c321e14d8c0068a">applyVCconjtransOnX</a>(</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueType, memorySpace&gt;</a> &amp;src,</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                         kPointIndex,</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>      <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">CouplingStructure</a>                                    couplingtype,</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, memorySpace&gt;</a> &amp;couplingMatrix,</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueType, memorySpace&gt;</a></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>        &amp;        sphericalFunctionKetTimesVectorParFlattened,</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> flagScaleInternalMatrix = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment"></span> </div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">     * @brief completes the action of CVCconjtranspose on nodal vector src. The src vector must have all ghost nodes and contraint nodes updated.</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment">     * @param[in] src input nodal vector on which operator acts on.</span></div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span><span class="comment">     * @param[in] kPointIndex kPoint of interst for current operation</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment">     * @param[in] couplingtype structure of coupling matrix</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">     * @param[in] couplingMatrix entires of the coupling matrix V in</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment">     * CVCconjtrans</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">     * @param[in] sphericalFunctionKetTimesVectorParFlattened multivector to</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment">     * store results of CconjtransX which is initiliased using</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">     * initialiseFlattenedVector call</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment">     * @param[out] dst output nodal vector where the results of the operator is</span></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment">     * copied into.</span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3fc8c55e25cf56a9488af87fc4d01456">  282</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3fc8c55e25cf56a9488af87fc4d01456">applyCVCconjtransOnX</a>(</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueType, memorySpace&gt;</a> &amp;src,</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                         kPointIndex,</div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span>      <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">CouplingStructure</a>                                    couplingtype,</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, memorySpace&gt;</a> &amp;couplingMatrix,</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueType, memorySpace&gt;</a></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>        &amp;sphericalFunctionKetTimesVectorParFlattened,</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueType, memorySpace&gt;</a> &amp;dst);<span class="comment"></span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">     * @brief adds the result of CVCtX onto Xout for both CPU and GPU calls</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">     * @param[out] Xout memoryStorage object of size</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">     * cells*numberOfNodex*BlockSize. Typical case holds the results of H_{loc}X</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span><span class="comment">     * @param[in] cellRange start and end element id in list of nonlocal</span></div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment">     * elements</span></div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a593657a354eea1110e2c70ccec119341">  298</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a593657a354eea1110e2c70ccec119341">applyCOnVCconjtransX</a>(ValueType *                                 Xout,</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>                         <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; cellRange);</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span> </div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span> </div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>  <span class="keyword">protected</span>:</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a278e8342a3c761eb4e9116a3c6a99738">  303</a></span>    <span class="keywordtype">bool</span>                <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a278e8342a3c761eb4e9116a3c6a99738">d_AllReduceCompleted</a>;</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a22986f4db5a676baefc06e6f007a3971">  304</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a22986f4db5a676baefc06e6f007a3971">d_kPointWeights</a>;</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#adb4685a852ee35b327c389b2d9dad935">  305</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#adb4685a852ee35b327c389b2d9dad935">d_kPointCoordinates</a>;</div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span>    std::shared_ptr&lt;dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a915eb13ca7a7ef016f936ff135891b02">  307</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a915eb13ca7a7ef016f936ff135891b02">d_BLASWrapperPtr</a>;</div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>    std::shared_ptr&lt;AtomCenteredSphericalFunctionContainer&gt;</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9d782b57137af2402904db39adb9d2b0">  309</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9d782b57137af2402904db39adb9d2b0">d_atomCenteredSphericalFunctionContainer</a>;</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P&lt;dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab03822f62ed593e51cfd551063df80e7">  312</a></span>                              <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab03822f62ed593e51cfd551063df80e7">d_mpiPatternP2P</a>;</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aadf6e2a9a0dea26611bda11646eb8dbd">  313</a></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aadf6e2a9a0dea26611bda11646eb8dbd">d_numberCellsForEachAtom</a>;</div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span> </div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>      <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt;ValueType, double, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9712c7481d93a9adf4b4d75330c64d0c">  317</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9712c7481d93a9adf4b4d75330c64d0c">d_basisOperatorPtr</a>;</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span> </div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span> </div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span>    <span class="comment">// Required by force.cc</span></div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a04defe344a33a9609c9027905ff4608d">  321</a></span>    std::vector&lt;ValueType&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a04defe344a33a9609c9027905ff4608d">d_atomCenteredKpointIndexedSphericalFnQuadValues</a>;</div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>    <span class="comment">// Required for stress compute</span></div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>    std::vector&lt;ValueType&gt;</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af9a209e110e6e49652b1e4fafb6df666">  324</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af9a209e110e6e49652b1e4fafb6df666">d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues</a>;</div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="comment"></span> </div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span><span class="comment">    /// map from cell number to set of non local atom ids (local numbering)</span></div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span><span class="comment"></span>    std::map&lt;unsigned int, std::vector&lt;unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa8cee6f43e556441d6e52350ed203735">  328</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa8cee6f43e556441d6e52350ed203735">d_cellIdToAtomIdsLocalCompactSupportMap</a>;</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment"></span> </div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment">    /// vector of size num physical cells</span></div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8ea5c5653b918ca0818b8fa322056c16">  331</a></span><span class="comment"></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8ea5c5653b918ca0818b8fa322056c16">d_nonTrivialSphericalFnPerCell</a>;</div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment"></span> </div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment">    /// vector of size num physical cell with starting index for each cell for</span></div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment">    /// the above array</span></div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a466936c9114ebb35714af2bd88eeb1a3">  335</a></span><span class="comment"></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a466936c9114ebb35714af2bd88eeb1a3">d_nonTrivialSphericalFnsCellStartIndex</a>;</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span> </div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afc99d31f53b841276418d8e0f7bea7e1">  337</a></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afc99d31f53b841276418d8e0f7bea7e1">d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap</a>;</div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment"></span> </div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span><span class="comment">    /// map from local nonlocal atomid to vector over cells</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="comment"></span>    std::map&lt;unsigned int, std::vector&lt;unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8da2c3d38d823d2f16dd4eea903876b0">  341</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8da2c3d38d823d2f16dd4eea903876b0">d_atomIdToNonTrivialSphericalFnCellStartIndex</a>;</div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span> </div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a15f7e443bcdcc817bd72f0785ccf8e9a">  343</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a15f7e443bcdcc817bd72f0785ccf8e9a">d_sumNonTrivialSphericalFnOverAllCells</a>;</div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span> </div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab30d3775b3968d0f861dff5f034beb64">  345</a></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab30d3775b3968d0f861dff5f034beb64">d_sphericalFnTimesVectorFlattenedVectorLocalIds</a>;</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span> </div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>    <span class="comment">// The above set of variables are needed in force class</span></div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span> </div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span><span class="preprocessor">#ifdef USE_COMPLEX</span></div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span>    std::vector&lt;distributedCPUVec&lt;std::complex&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a773044a338178e79eb492162b901157d">d_SphericalFunctionKetTimesVectorPar</a>;</div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span> </div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span><span class="preprocessor">#else</span></div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a773044a338178e79eb492162b901157d">  354</a></span>    std::vector&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a773044a338178e79eb492162b901157d">d_SphericalFunctionKetTimesVectorPar</a>;</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span> </div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span>    std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>&gt;</div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a404f8b561d9661029eda4b3f6913a157">  358</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a404f8b561d9661029eda4b3f6913a157">d_sphericalFunctionIdsNumberingMapCurrentProcess</a>;</div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span> </div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span> </div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a18f5c354739c0e139e2f8d31b07eb0be">  361</a></span>    dealii::IndexSet <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a18f5c354739c0e139e2f8d31b07eb0be">d_locallyOwnedAtomCenteredFnIdsCurrentProcess</a>;</div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afb26fae76f9f5059ac3ad616e1aa6c71">  362</a></span>    dealii::IndexSet <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afb26fae76f9f5059ac3ad616e1aa6c71">d_ghostAtomCenteredFnIdsCurrentProcess</a>;</div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span>    std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>&gt;</div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a77cc8f09887959a5c36f3817625a5c93">  364</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a77cc8f09887959a5c36f3817625a5c93">d_AtomCenteredFnIdsNumberingMapCurrentProcess</a>;</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span>    std::vector&lt;std::vector&lt;</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>      std::vector&lt;dftfe::utils::MemoryStorage&lt;ValueType, memorySpace&gt;&gt;&gt;&gt;</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aab01fde145b89e0407d32b42829b615b">  367</a></span>                               <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aab01fde145b89e0407d32b42829b615b">d_CMatrixEntries</a>;</div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab6dc947a12a94a21ea520f416843abe9">  368</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab6dc947a12a94a21ea520f416843abe9">pcout</a>;</div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a41a54d52aa7b420ecb2f00c8514f18ff">  369</a></span>    <span class="keyword">const</span> MPI_Comm             <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a41a54d52aa7b420ecb2f00c8514f18ff">d_mpi_communicator</a>;</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a821f6c423cbcde997a6178d43283cafa">  370</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a821f6c423cbcde997a6178d43283cafa">d_this_mpi_process</a>;</div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a494d366619dbfdff8d6b2b74296c3ba7">  371</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a494d366619dbfdff8d6b2b74296c3ba7">d_n_mpi_processes</a>;</div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aef76186855b8984ff8cc211c9e9e30e0">  372</a></span>    dealii::IndexSet           <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aef76186855b8984ff8cc211c9e9e30e0">d_locallyOwnedSphericalFunctionIdsCurrentProcess</a>;</div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a62d14c069ebed2e922f2059247719caf">  373</a></span>    dealii::IndexSet           <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a62d14c069ebed2e922f2059247719caf">d_ghostSphericalFunctionIdsCurrentProcess</a>;</div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span> </div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a29a2312504da253bbebe2aa0ac2423b3">  375</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a29a2312504da253bbebe2aa0ac2423b3">d_totalAtomsInCurrentProc</a>; <span class="comment">// number of atoms of interst with</span></div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>                                            <span class="comment">// compact in current processor</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a192483a9a5c9f4130fe51d56d71dc79d">  378</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a192483a9a5c9f4130fe51d56d71dc79d">d_totalNonlocalElems</a>; <span class="comment">// number of nonlocal FE celss having nonlocal</span></div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span>                            <span class="comment">// contribution in current processor</span></div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac572dabc9768a3f30787d8bd31471241">  380</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac572dabc9768a3f30787d8bd31471241">d_totalNonLocalEntries</a>; <span class="comment">// Total number of nonlocal components</span></div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab9099ad236e119002f8d3d05420abbef">  382</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab9099ad236e119002f8d3d05420abbef">d_maxSingleAtomContribution</a>; <span class="comment">// maximum number of nonlocal indexes across</span></div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>                                   <span class="comment">// all atoms of interset</span></div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac55773c544949ec6d80f464fde445c93">  384</a></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac55773c544949ec6d80f464fde445c93">d_numberCellsAccumNonLocalAtoms</a>;</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ade8e032c6f30378c31bc6787a0360892">  385</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ade8e032c6f30378c31bc6787a0360892">d_numberNodesPerElement</a>; <span class="comment">// Access from BasisOperator WHile</span></div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span>                                          <span class="comment">// filling CMatrixEntries</span></div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac2ca9ba0fa578a7fa8487b1b7d60ba64">  387</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac2ca9ba0fa578a7fa8487b1b7d60ba64">d_locallyOwnedCells</a>;</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a6d30940456111448106fe12010aca73a">  388</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a6d30940456111448106fe12010aca73a">d_numberWaveFunctions</a>;</div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a5e76be5e6a79e26b9da9e2e2c5b2e4cd">  389</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a5e76be5e6a79e26b9da9e2e2c5b2e4cd">d_kPointIndex</a>;</div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aaeb4042ecf72f7be111c61008304ddca">  390</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aaeb4042ecf72f7be111c61008304ddca">d_isMallocCalled</a> = <span class="keyword">false</span>;</div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span>    <span class="comment">// Host CMatrix Entries are stored here</span></div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a634e7ab2583865c1e76a0277c448da07">  392</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;ValueType&gt;&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a634e7ab2583865c1e76a0277c448da07">d_CMatrixEntriesConjugate</a>,</div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7065da4c487f144a148bbe68be024c9c">  393</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7065da4c487f144a148bbe68be024c9c">d_CMatrixEntriesTranspose</a>;</div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span> </div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span><span class="comment">     * @brief stores the d_kpointWeights, d_kpointCoordinates. Other data members regarding are computed from container data object</span></div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span><span class="comment">     * @param[in] kPointWeights std::vector&lt;double&gt; of size number of kPoints</span></div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span><span class="comment">     * @param[out] kPointCoordinates std::vector&lt;double&gt; of kPoint coordinates</span></div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a0356889f92f29412388eb11dc2588df9">  402</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a0356889f92f29412388eb11dc2588df9">initKpoints</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;kPointWeights,</div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span>                <span class="keyword">const</span> std::vector&lt;double&gt; &amp;kPointCoordinates);<span class="comment"></span></div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span><span class="comment">     * @brief creates the partitioner for the distributed vector based on sparsity patten from sphericalFn container.</span></div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span><span class="comment">     * @param[in] basisOperationsPtr HOST FEBasisOperations shared_ptr required</span></div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span><span class="comment">     * to indetify the element ids and quad points.</span></div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa07c86020e01273f15525639d5dc55e6">  410</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa07c86020e01273f15525639d5dc55e6">initialisePartitioner</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span><span class="comment">     * @brief computes the entries in C matrix for CPUs and GPUs. On GPUs the entries are copied to a flattened vector on device memory.</span></div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span><span class="comment">     * Further on GPUs, various maps are created crucial for accessing and</span></div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span><span class="comment">     * padding entries in Cmatrix flattened device.</span></div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span><span class="comment">     * @param[in] basisOperationsPtr HOST FEBasisOperations shared_ptr required</span></div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span><span class="comment">     * to indetify the element ids and quad points</span></div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span><span class="comment">     * @param[in] quadratureIndex quadrature index for sampling the spherical</span></div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span><span class="comment">     * function. Quadrature Index is used to reinit basisOperationsPtr</span></div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7d0a8b8dc53a13c91990cb8702797b5c">  421</a></span>    <a class="code hl_function" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7d0a8b8dc53a13c91990cb8702797b5c">computeCMatrixEntries</a>(</div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span>      std::shared_ptr&lt;</div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>          FEBasisOperations&lt;ValueType, double, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span>                         basisOperationsPtr,</div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span>      const unsigned int quadratureIndex);</div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span> </div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span>    std::map&lt;</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>      <span class="keywordtype">unsigned</span> int,</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a17bc3e42a96b77aa6c333990ba8fce52">  431</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a17bc3e42a96b77aa6c333990ba8fce52">d_sphericalFnTimesWavefunMatrix</a>;</div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span>    std::vector&lt;dftfe::global_size_type&gt;</div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac923bdf319d7ccad31f79b727be78a35">  433</a></span>      <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac923bdf319d7ccad31f79b727be78a35">d_flattenedNonLocalCellDofIndexToProcessDofIndexVector</a>;</div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;dftfe::global_size_type, memorySpace&gt;</a></div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a496e1ec27c6d20a7f311da1553db9fe6">  435</a></span>                              <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a496e1ec27c6d20a7f311da1553db9fe6">d_flattenedNonLocalCellDofIndexToProcessDofIndexMap</a>;</div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno"><a class="line" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa5a8f8c7a651ff3455c2ac3187ef1918">  436</a></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa5a8f8c7a651ff3455c2ac3187ef1918">d_nonlocalElemIdToCellIdVector</a>;</div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span>                d_sphericalFnTimesWavefunctionMatrix;</div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span>    ValueType **hostPointerCDagger, **hostPointerCDaggeOutTemp,</div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span>      **hostWfcPointers;</div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span>    ValueType * d_wfcStartPointer;</div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span>    ValueType **devicePointerCDagger, **devicePointerCDaggerOutTemp,</div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span>      **deviceWfcPointers;</div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span>    std::vector&lt;unsigned int&gt; d_nonlocalElemIdToLocalElemIdMap;</div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span> </div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span>    <span class="comment">// Data structures moved from KSOperatorDevice</span></div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span>    std::vector&lt;ValueType&gt; d_cellHamiltonianMatrixNonLocalFlattenedConjugate;</div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno">  450</span>                           d_cellHamiltonianMatrixNonLocalFlattenedConjugateDevice;</div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span>    std::vector&lt;ValueType&gt; d_cellHamiltonianMatrixNonLocalFlattenedTranspose;</div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span>      d_cellHamiltonianMatrixNonLocalFlattenedTransposeDevice;</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span>      d_cellHamMatrixTimesWaveMatrixNonLocalDevice;</div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span>      d_sphericalFnTimesVectorAllCellsDevice;</div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span> </div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span> </div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span>    std::vector&lt;ValueType&gt; d_sphericalFnTimesVectorAllCellsReduction;</div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span>      d_sphericalFnTimesVectorAllCellsReductionDevice;</div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span> </div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span>    std::vector&lt;unsigned int&gt; d_sphericalFnIdsParallelNumberingMap;</div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;unsigned int, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span>                     d_sphericalFnIdsParallelNumberingMapDevice;</div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span>    std::vector&lt;int&gt; d_indexMapFromPaddedNonLocalVecToParallelNonLocalVec;</div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno">  468</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;int, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span>                              d_indexMapFromPaddedNonLocalVecToParallelNonLocalVecDevice;</div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span>    std::vector&lt;unsigned int&gt; d_cellNodeIdMapNonLocalToLocal;</div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span> </div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;unsigned int, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>      d_cellNodeIdMapNonLocalToLocalDevice;</div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span>  };</div>
+</div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span> </div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span> </div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span> </div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno">  480</span><span class="preprocessor">#include &quot;../src/atom/AtomicCenteredNonLocalOperator.t.cc&quot;</span></div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span> </div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMICCENTEREDNONLOCALOPERATOR_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_container_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_container_8h.html">AtomCenteredSphericalFunctionContainer.h</a></div></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="a_m_p_i_pattern_p2_p_8h_html"><div class="ttname"><a href="_m_p_i_pattern_p2_p_8h.html">MPIPatternP2P.h</a></div></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_multi_vector_8h_html"><div class="ttname"><a href="_multi_vector_8h.html">MultiVector.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a></div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:58</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a028998f189c8c3c59f80c7a310e9a27b"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a028998f189c8c3c59f80c7a310e9a27b">dftfe::AtomicCenteredNonLocalOperator::getAtomIdToNonTrivialSphericalFnCellStartIndex</a></div><div class="ttdeci">const std::map&lt; unsigned int, std::vector&lt; unsigned int &gt; &gt; &amp; getAtomIdToNonTrivialSphericalFnCellStartIndex() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a0356889f92f29412388eb11dc2588df9"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a0356889f92f29412388eb11dc2588df9">dftfe::AtomicCenteredNonLocalOperator::initKpoints</a></div><div class="ttdeci">void initKpoints(const std::vector&lt; double &gt; &amp;kPointWeights, const std::vector&lt; double &gt; &amp;kPointCoordinates)</div><div class="ttdoc">stores the d_kpointWeights, d_kpointCoordinates. Other data members regarding are computed from conta...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a04defe344a33a9609c9027905ff4608d"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a04defe344a33a9609c9027905ff4608d">dftfe::AtomicCenteredNonLocalOperator::d_atomCenteredKpointIndexedSphericalFnQuadValues</a></div><div class="ttdeci">std::vector&lt; ValueType &gt; d_atomCenteredKpointIndexedSphericalFnQuadValues</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:321</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a10004e7f4c59c343e30c3c91443e3fef"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a10004e7f4c59c343e30c3c91443e3fef">dftfe::AtomicCenteredNonLocalOperator::getGlobalDofAtomIdSphericalFnPair</a></div><div class="ttdeci">unsigned int getGlobalDofAtomIdSphericalFnPair(const unsigned int atomId, const unsigned int alpha) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a128b581e50cb3d8c0d676494f20148e7"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a128b581e50cb3d8c0d676494f20148e7">dftfe::AtomicCenteredNonLocalOperator::applyCconjtransOnX</a></div><div class="ttdeci">void applyCconjtransOnX(const ValueType *X, const std::pair&lt; unsigned int, unsigned int &gt; cellRange)</div><div class="ttdoc">computes the results of CconjtransX on the cells of interst specied by cellRange</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a15f7e443bcdcc817bd72f0785ccf8e9a"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a15f7e443bcdcc817bd72f0785ccf8e9a">dftfe::AtomicCenteredNonLocalOperator::d_sumNonTrivialSphericalFnOverAllCells</a></div><div class="ttdeci">unsigned int d_sumNonTrivialSphericalFnOverAllCells</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:343</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a17bc3e42a96b77aa6c333990ba8fce52"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a17bc3e42a96b77aa6c333990ba8fce52">dftfe::AtomicCenteredNonLocalOperator::d_sphericalFnTimesWavefunMatrix</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueType, dftfe::utils::MemorySpace::HOST &gt; &gt; d_sphericalFnTimesWavefunMatrix</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:431</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a18f5c354739c0e139e2f8d31b07eb0be"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a18f5c354739c0e139e2f8d31b07eb0be">dftfe::AtomicCenteredNonLocalOperator::d_locallyOwnedAtomCenteredFnIdsCurrentProcess</a></div><div class="ttdeci">dealii::IndexSet d_locallyOwnedAtomCenteredFnIdsCurrentProcess</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:361</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a192483a9a5c9f4130fe51d56d71dc79d"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a192483a9a5c9f4130fe51d56d71dc79d">dftfe::AtomicCenteredNonLocalOperator::d_totalNonlocalElems</a></div><div class="ttdeci">unsigned int d_totalNonlocalElems</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:378</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a22986f4db5a676baefc06e6f007a3971"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a22986f4db5a676baefc06e6f007a3971">dftfe::AtomicCenteredNonLocalOperator::d_kPointWeights</a></div><div class="ttdeci">std::vector&lt; double &gt; d_kPointWeights</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:304</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a278e8342a3c761eb4e9116a3c6a99738"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a278e8342a3c761eb4e9116a3c6a99738">dftfe::AtomicCenteredNonLocalOperator::d_AllReduceCompleted</a></div><div class="ttdeci">bool d_AllReduceCompleted</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:303</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a29a2312504da253bbebe2aa0ac2423b3"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a29a2312504da253bbebe2aa0ac2423b3">dftfe::AtomicCenteredNonLocalOperator::d_totalAtomsInCurrentProc</a></div><div class="ttdeci">unsigned int d_totalAtomsInCurrentProc</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:375</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a2f1d0336492e5eaa5918feeff5f275fb"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a2f1d0336492e5eaa5918feeff5f275fb">dftfe::AtomicCenteredNonLocalOperator::getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues</a></div><div class="ttdeci">const std::vector&lt; ValueType &gt; &amp; getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a37819b2af29cd711245075471543bfae"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a37819b2af29cd711245075471543bfae">dftfe::AtomicCenteredNonLocalOperator::getFlattenedNonLocalCellDofIndexToProcessDofIndexMap</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; dftfe::global_size_type, memorySpace &gt; &amp; getFlattenedNonLocalCellDofIndexToProcessDofIndexMap() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a3ca152279542abc052ea9dc9d111d3b3"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3ca152279542abc052ea9dc9d111d3b3">dftfe::AtomicCenteredNonLocalOperator::getAtomWiseNumberCellsInCompactSupport</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; &amp; getAtomWiseNumberCellsInCompactSupport() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a3fc8c55e25cf56a9488af87fc4d01456"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3fc8c55e25cf56a9488af87fc4d01456">dftfe::AtomicCenteredNonLocalOperator::applyCVCconjtransOnX</a></div><div class="ttdeci">void applyCVCconjtransOnX(const dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;src, const unsigned int kPointIndex, const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; &amp;couplingMatrix, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;dst)</div><div class="ttdoc">completes the action of CVCconjtranspose on nodal vector src. The src vector must have all ghost node...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a404f8b561d9661029eda4b3f6913a157"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a404f8b561d9661029eda4b3f6913a157">dftfe::AtomicCenteredNonLocalOperator::d_sphericalFunctionIdsNumberingMapCurrentProcess</a></div><div class="ttdeci">std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, unsigned int &gt; d_sphericalFunctionIdsNumberingMapCurrentProcess</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:358</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a41a54d52aa7b420ecb2f00c8514f18ff"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a41a54d52aa7b420ecb2f00c8514f18ff">dftfe::AtomicCenteredNonLocalOperator::d_mpi_communicator</a></div><div class="ttdeci">const MPI_Comm d_mpi_communicator</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:369</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a42a63f86e880d795acff1173cd248693"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a42a63f86e880d795acff1173cd248693">dftfe::AtomicCenteredNonLocalOperator::getNonTrivialSphericalFnsCellStartIndex</a></div><div class="ttdeci">const std::vector&lt; unsigned int &gt; &amp; getNonTrivialSphericalFnsCellStartIndex() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a466936c9114ebb35714af2bd88eeb1a3"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a466936c9114ebb35714af2bd88eeb1a3">dftfe::AtomicCenteredNonLocalOperator::d_nonTrivialSphericalFnsCellStartIndex</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_nonTrivialSphericalFnsCellStartIndex</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:335</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a494d366619dbfdff8d6b2b74296c3ba7"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a494d366619dbfdff8d6b2b74296c3ba7">dftfe::AtomicCenteredNonLocalOperator::d_n_mpi_processes</a></div><div class="ttdeci">const unsigned int d_n_mpi_processes</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:371</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a496e1ec27c6d20a7f311da1553db9fe6"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a496e1ec27c6d20a7f311da1553db9fe6">dftfe::AtomicCenteredNonLocalOperator::d_flattenedNonLocalCellDofIndexToProcessDofIndexMap</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; dftfe::global_size_type, memorySpace &gt; d_flattenedNonLocalCellDofIndexToProcessDofIndexMap</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:435</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a53d6e0d3a5dc54c2b33df787f79878a5"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a53d6e0d3a5dc54c2b33df787f79878a5">dftfe::AtomicCenteredNonLocalOperator::getTotalNonLocalElementsInCurrentProcessor</a></div><div class="ttdeci">unsigned int getTotalNonLocalElementsInCurrentProcessor() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a593657a354eea1110e2c70ccec119341"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a593657a354eea1110e2c70ccec119341">dftfe::AtomicCenteredNonLocalOperator::applyCOnVCconjtransX</a></div><div class="ttdeci">void applyCOnVCconjtransX(ValueType *Xout, const std::pair&lt; unsigned int, unsigned int &gt; cellRange)</div><div class="ttdoc">adds the result of CVCtX onto Xout for both CPU and GPU calls</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a5b0a3b6c488de3d4034f40800e05e9ab"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a5b0a3b6c488de3d4034f40800e05e9ab">dftfe::AtomicCenteredNonLocalOperator::getTotalNonLocalEntriesCurrentProcessor</a></div><div class="ttdeci">unsigned int getTotalNonLocalEntriesCurrentProcessor() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a5e76be5e6a79e26b9da9e2e2c5b2e4cd"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a5e76be5e6a79e26b9da9e2e2c5b2e4cd">dftfe::AtomicCenteredNonLocalOperator::d_kPointIndex</a></div><div class="ttdeci">unsigned int d_kPointIndex</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:389</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a62d14c069ebed2e922f2059247719caf"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a62d14c069ebed2e922f2059247719caf">dftfe::AtomicCenteredNonLocalOperator::d_ghostSphericalFunctionIdsCurrentProcess</a></div><div class="ttdeci">dealii::IndexSet d_ghostSphericalFunctionIdsCurrentProcess</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:373</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a634e7ab2583865c1e76a0277c448da07"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a634e7ab2583865c1e76a0277c448da07">dftfe::AtomicCenteredNonLocalOperator::d_CMatrixEntriesConjugate</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; ValueType &gt; &gt; &gt; d_CMatrixEntriesConjugate</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:392</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a698e1189ab6b233dda83087473de645d"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a698e1189ab6b233dda83087473de645d">dftfe::AtomicCenteredNonLocalOperator::getTotalNonTrivialSphericalFnsOverAllCells</a></div><div class="ttdeci">const unsigned int getTotalNonTrivialSphericalFnsOverAllCells() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a6d30940456111448106fe12010aca73a"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a6d30940456111448106fe12010aca73a">dftfe::AtomicCenteredNonLocalOperator::d_numberWaveFunctions</a></div><div class="ttdeci">unsigned int d_numberWaveFunctions</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:388</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a7065da4c487f144a148bbe68be024c9c"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7065da4c487f144a148bbe68be024c9c">dftfe::AtomicCenteredNonLocalOperator::d_CMatrixEntriesTranspose</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; ValueType &gt; &gt; &gt; d_CMatrixEntriesTranspose</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:393</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a70dcd73bd9afb0ae902eaaa6c3ce3e23"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a70dcd73bd9afb0ae902eaaa6c3ce3e23">dftfe::AtomicCenteredNonLocalOperator::getLocalIdOfDistributedVec</a></div><div class="ttdeci">unsigned int getLocalIdOfDistributedVec(const unsigned int globalId) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a73690822ed01e25794e375699f4b8cc9"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a73690822ed01e25794e375699f4b8cc9">dftfe::AtomicCenteredNonLocalOperator::getAtomWiseNumberCellsAccumulated</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; &amp; getAtomWiseNumberCellsAccumulated() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a761bbbe738c725db2a12f32174d75f01"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a761bbbe738c725db2a12f32174d75f01">dftfe::AtomicCenteredNonLocalOperator::getMaxSingleAtomEntries</a></div><div class="ttdeci">unsigned int getMaxSingleAtomEntries() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a773044a338178e79eb492162b901157d"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a773044a338178e79eb492162b901157d">dftfe::AtomicCenteredNonLocalOperator::d_SphericalFunctionKetTimesVectorPar</a></div><div class="ttdeci">std::vector&lt; distributedCPUVec&lt; double &gt; &gt; d_SphericalFunctionKetTimesVectorPar</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:354</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a77cc8f09887959a5c36f3817625a5c93"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a77cc8f09887959a5c36f3817625a5c93">dftfe::AtomicCenteredNonLocalOperator::d_AtomCenteredFnIdsNumberingMapCurrentProcess</a></div><div class="ttdeci">std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, unsigned int &gt; d_AtomCenteredFnIdsNumberingMapCurrentProcess</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:364</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a78887f0a45b28315ecab16988bee3bec"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a78887f0a45b28315ecab16988bee3bec">dftfe::AtomicCenteredNonLocalOperator::getSphericalFnTimesVectorFlattenedVectorLocalIds</a></div><div class="ttdeci">const std::vector&lt; unsigned int &gt; &amp; getSphericalFnTimesVectorFlattenedVectorLocalIds() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a7ce46b4b1fd39e63e89e7131bc7ae710"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7ce46b4b1fd39e63e89e7131bc7ae710">dftfe::AtomicCenteredNonLocalOperator::initialiseOperatorActionOnX</a></div><div class="ttdeci">void initialiseOperatorActionOnX(unsigned int kPointIndex)</div><div class="ttdoc">Resizes various internal data members and selects the kpoint of interest.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a7d0a8b8dc53a13c91990cb8702797b5c"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7d0a8b8dc53a13c91990cb8702797b5c">dftfe::AtomicCenteredNonLocalOperator::computeCMatrixEntries</a></div><div class="ttdeci">void computeCMatrixEntries(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; basisOperationsPtr, const unsigned int quadratureIndex)</div><div class="ttdoc">computes the entries in C matrix for CPUs and GPUs. On GPUs the entries are copied to a flattened vec...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a821f6c423cbcde997a6178d43283cafa"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a821f6c423cbcde997a6178d43283cafa">dftfe::AtomicCenteredNonLocalOperator::d_this_mpi_process</a></div><div class="ttdeci">const unsigned int d_this_mpi_process</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:370</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a829a5d022586e9c3d03bacb1e6b8b62e"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a829a5d022586e9c3d03bacb1e6b8b62e">dftfe::AtomicCenteredNonLocalOperator::getNonTrivialSphericalFnsPerCell</a></div><div class="ttdeci">const std::vector&lt; unsigned int &gt; &amp; getNonTrivialSphericalFnsPerCell() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a83d4a00e59959fa2b2e849eeae684e02"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a83d4a00e59959fa2b2e849eeae684e02">dftfe::AtomicCenteredNonLocalOperator::getCellIdToAtomIdsLocalCompactSupportMap</a></div><div class="ttdeci">const std::map&lt; unsigned int, std::vector&lt; unsigned int &gt; &gt; &amp; getCellIdToAtomIdsLocalCompactSupportMap() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a84f83b46caca0bfb80f788191bbcd54e"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a84f83b46caca0bfb80f788191bbcd54e">dftfe::AtomicCenteredNonLocalOperator::getAtomCenteredKpointIndexedSphericalFnQuadValues</a></div><div class="ttdeci">const std::vector&lt; ValueType &gt; &amp; getAtomCenteredKpointIndexedSphericalFnQuadValues() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a85225288ce9c0c27ece5ac9f9c936b88"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a85225288ce9c0c27ece5ac9f9c936b88">dftfe::AtomicCenteredNonLocalOperator::getTotalAtomInCurrentProcessor</a></div><div class="ttdeci">unsigned int getTotalAtomInCurrentProcessor() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a8b735c24d3d0c32f4ec903d374fc7c41"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8b735c24d3d0c32f4ec903d374fc7c41">dftfe::AtomicCenteredNonLocalOperator::applyAllReduceOnCconjtransX</a></div><div class="ttdeci">void applyAllReduceOnCconjtransX(dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened, const bool skipComm=false)</div><div class="ttdoc">copies the results from internal member to sphericalFunctionKetTimesVectorParFlattened,...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a8da2c3d38d823d2f16dd4eea903876b0"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8da2c3d38d823d2f16dd4eea903876b0">dftfe::AtomicCenteredNonLocalOperator::d_atomIdToNonTrivialSphericalFnCellStartIndex</a></div><div class="ttdeci">std::map&lt; unsigned int, std::vector&lt; unsigned int &gt; &gt; d_atomIdToNonTrivialSphericalFnCellStartIndex</div><div class="ttdoc">map from local nonlocal atomid to vector over cells</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:341</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a8ea5c5653b918ca0818b8fa322056c16"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8ea5c5653b918ca0818b8fa322056c16">dftfe::AtomicCenteredNonLocalOperator::d_nonTrivialSphericalFnPerCell</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_nonTrivialSphericalFnPerCell</div><div class="ttdoc">vector of size num physical cells</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:331</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a915eb13ca7a7ef016f936ff135891b02"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a915eb13ca7a7ef016f936ff135891b02">dftfe::AtomicCenteredNonLocalOperator::d_BLASWrapperPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; d_BLASWrapperPtr</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:307</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a9712c7481d93a9adf4b4d75330c64d0c"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9712c7481d93a9adf4b4d75330c64d0c">dftfe::AtomicCenteredNonLocalOperator::d_basisOperatorPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, memorySpace &gt; &gt; d_basisOperatorPtr</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:317</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a99d27e7123147c740707647893a5e7a5"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a99d27e7123147c740707647893a5e7a5">dftfe::AtomicCenteredNonLocalOperator::AtomicCenteredNonLocalOperator</a></div><div class="ttdeci">AtomicCenteredNonLocalOperator(std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; BLASWrapperPtr, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, memorySpace &gt; &gt; basisOperatorPtr, std::shared_ptr&lt; AtomCenteredSphericalFunctionContainer &gt; atomCenteredSphericalFunctionContainer, const MPI_Comm &amp;mpi_comm_parent)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a9d782b57137af2402904db39adb9d2b0"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9d782b57137af2402904db39adb9d2b0">dftfe::AtomicCenteredNonLocalOperator::d_atomCenteredSphericalFunctionContainer</a></div><div class="ttdeci">std::shared_ptr&lt; AtomCenteredSphericalFunctionContainer &gt; d_atomCenteredSphericalFunctionContainer</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:309</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_a9f19d62d13a0a006da7d6cfd33edbb07"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9f19d62d13a0a006da7d6cfd33edbb07">dftfe::AtomicCenteredNonLocalOperator::applyVOnCconjtransX</a></div><div class="ttdeci">void applyVOnCconjtransX(const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; &amp;couplingMatrix, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened, const bool flagCopyResultsToMatrix=true)</div><div class="ttdoc">compute sht action of coupling matrix on sphericalFunctionKetTimesVectorParFlattened.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aa07c86020e01273f15525639d5dc55e6"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa07c86020e01273f15525639d5dc55e6">dftfe::AtomicCenteredNonLocalOperator::initialisePartitioner</a></div><div class="ttdeci">void initialisePartitioner()</div><div class="ttdoc">creates the partitioner for the distributed vector based on sparsity patten from sphericalFn containe...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aa5a8f8c7a651ff3455c2ac3187ef1918"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa5a8f8c7a651ff3455c2ac3187ef1918">dftfe::AtomicCenteredNonLocalOperator::d_nonlocalElemIdToCellIdVector</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_nonlocalElemIdToCellIdVector</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:436</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aa6dbeab0ff3b0813d630ac8d8868671d"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa6dbeab0ff3b0813d630ac8d8868671d">dftfe::AtomicCenteredNonLocalOperator::getNonlocalElementToCellIdVector</a></div><div class="ttdeci">const std::vector&lt; unsigned int &gt; &amp; getNonlocalElementToCellIdVector() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aa7d5113d2b676c3b8a35675e7fd52377"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa7d5113d2b676c3b8a35675e7fd52377">dftfe::AtomicCenteredNonLocalOperator::atomSupportInElement</a></div><div class="ttdeci">bool atomSupportInElement(unsigned int iElem) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aa8cee6f43e556441d6e52350ed203735"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa8cee6f43e556441d6e52350ed203735">dftfe::AtomicCenteredNonLocalOperator::d_cellIdToAtomIdsLocalCompactSupportMap</a></div><div class="ttdeci">std::map&lt; unsigned int, std::vector&lt; unsigned int &gt; &gt; d_cellIdToAtomIdsLocalCompactSupportMap</div><div class="ttdoc">map from cell number to set of non local atom ids (local numbering)</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:328</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aab01fde145b89e0407d32b42829b615b"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aab01fde145b89e0407d32b42829b615b">dftfe::AtomicCenteredNonLocalOperator::d_CMatrixEntries</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; &gt; &gt; &gt; d_CMatrixEntries</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:367</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aadd594648d8829bc1b9dc45676ab40cd"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aadd594648d8829bc1b9dc45676ab40cd">dftfe::AtomicCenteredNonLocalOperator::getNonTrivialAllCellsSphericalFnAlphaToElemIdMap</a></div><div class="ttdeci">const std::vector&lt; unsigned int &gt; &amp; getNonTrivialAllCellsSphericalFnAlphaToElemIdMap() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aadf6e2a9a0dea26611bda11646eb8dbd"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aadf6e2a9a0dea26611bda11646eb8dbd">dftfe::AtomicCenteredNonLocalOperator::d_numberCellsForEachAtom</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_numberCellsForEachAtom</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:313</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aaeb4042ecf72f7be111c61008304ddca"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aaeb4042ecf72f7be111c61008304ddca">dftfe::AtomicCenteredNonLocalOperator::d_isMallocCalled</a></div><div class="ttdeci">bool d_isMallocCalled</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:390</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_ab03822f62ed593e51cfd551063df80e7"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab03822f62ed593e51cfd551063df80e7">dftfe::AtomicCenteredNonLocalOperator::d_mpiPatternP2P</a></div><div class="ttdeci">std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; dftfe::utils::MemorySpace::HOST &gt; &gt; d_mpiPatternP2P</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:312</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_ab30d3775b3968d0f861dff5f034beb64"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab30d3775b3968d0f861dff5f034beb64">dftfe::AtomicCenteredNonLocalOperator::d_sphericalFnTimesVectorFlattenedVectorLocalIds</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_sphericalFnTimesVectorFlattenedVectorLocalIds</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:345</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_ab6dc947a12a94a21ea520f416843abe9"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab6dc947a12a94a21ea520f416843abe9">dftfe::AtomicCenteredNonLocalOperator::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:368</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_ab9099ad236e119002f8d3d05420abbef"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab9099ad236e119002f8d3d05420abbef">dftfe::AtomicCenteredNonLocalOperator::d_maxSingleAtomContribution</a></div><div class="ttdeci">unsigned int d_maxSingleAtomContribution</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:382</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_abb6330c167135fd110694be7bfd56fd3"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#abb6330c167135fd110694be7bfd56fd3">dftfe::AtomicCenteredNonLocalOperator::getNonLocalElemIdToLocalElemIdMap</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; &amp; getNonLocalElemIdToLocalElemIdMap() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_ac2ca9ba0fa578a7fa8487b1b7d60ba64"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac2ca9ba0fa578a7fa8487b1b7d60ba64">dftfe::AtomicCenteredNonLocalOperator::d_locallyOwnedCells</a></div><div class="ttdeci">unsigned int d_locallyOwnedCells</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:387</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_ac55773c544949ec6d80f464fde445c93"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac55773c544949ec6d80f464fde445c93">dftfe::AtomicCenteredNonLocalOperator::d_numberCellsAccumNonLocalAtoms</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_numberCellsAccumNonLocalAtoms</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:384</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_ac572dabc9768a3f30787d8bd31471241"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac572dabc9768a3f30787d8bd31471241">dftfe::AtomicCenteredNonLocalOperator::d_totalNonLocalEntries</a></div><div class="ttdeci">unsigned int d_totalNonLocalEntries</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:380</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_ac923bdf319d7ccad31f79b727be78a35"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac923bdf319d7ccad31f79b727be78a35">dftfe::AtomicCenteredNonLocalOperator::d_flattenedNonLocalCellDofIndexToProcessDofIndexVector</a></div><div class="ttdeci">std::vector&lt; dftfe::global_size_type &gt; d_flattenedNonLocalCellDofIndexToProcessDofIndexVector</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:433</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_adb4685a852ee35b327c389b2d9dad935"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#adb4685a852ee35b327c389b2d9dad935">dftfe::AtomicCenteredNonLocalOperator::d_kPointCoordinates</a></div><div class="ttdeci">std::vector&lt; double &gt; d_kPointCoordinates</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:305</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_ade8e032c6f30378c31bc6787a0360892"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#ade8e032c6f30378c31bc6787a0360892">dftfe::AtomicCenteredNonLocalOperator::d_numberNodesPerElement</a></div><div class="ttdeci">unsigned int d_numberNodesPerElement</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:385</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aeb5a9096d8ffca7811dd078b542a05c8"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aeb5a9096d8ffca7811dd078b542a05c8">dftfe::AtomicCenteredNonLocalOperator::intitialisePartitionerKPointsAndComputeCMatrixEntries</a></div><div class="ttdeci">void intitialisePartitionerKPointsAndComputeCMatrixEntries(const bool updateSparsity, const std::vector&lt; double &gt; &amp;kPointWeights, const std::vector&lt; double &gt; &amp;kPointCoordinates, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; basisOperationsPtr, const unsigned int quadratureIndex)</div><div class="ttdoc">calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_aef76186855b8984ff8cc211c9e9e30e0"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#aef76186855b8984ff8cc211c9e9e30e0">dftfe::AtomicCenteredNonLocalOperator::d_locallyOwnedSphericalFunctionIdsCurrentProcess</a></div><div class="ttdeci">dealii::IndexSet d_locallyOwnedSphericalFunctionIdsCurrentProcess</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:372</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_af2d45da243c92a979c321e14d8c0068a"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#af2d45da243c92a979c321e14d8c0068a">dftfe::AtomicCenteredNonLocalOperator::applyVCconjtransOnX</a></div><div class="ttdeci">void applyVCconjtransOnX(const dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;src, const unsigned int kPointIndex, const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; &amp;couplingMatrix, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened, const bool flagScaleInternalMatrix=false)</div><div class="ttdoc">completes the VCconjX on nodal vector src. The src vector must have all ghost nodes and contraint nod...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_af9a209e110e6e49652b1e4fafb6df666"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#af9a209e110e6e49652b1e4fafb6df666">dftfe::AtomicCenteredNonLocalOperator::d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues</a></div><div class="ttdeci">std::vector&lt; ValueType &gt; d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:324</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_afa3e39974ad698d3eb2dab9890744940"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#afa3e39974ad698d3eb2dab9890744940">dftfe::AtomicCenteredNonLocalOperator::initialiseFlattenedDataStructure</a></div><div class="ttdeci">void initialiseFlattenedDataStructure(unsigned int waveFunctionBlockSize, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened)</div><div class="ttdoc">initialises the multivector object, waveFunctionBlockSize and resizes various internal data members.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_afb26fae76f9f5059ac3ad616e1aa6c71"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#afb26fae76f9f5059ac3ad616e1aa6c71">dftfe::AtomicCenteredNonLocalOperator::d_ghostAtomCenteredFnIdsCurrentProcess</a></div><div class="ttdeci">dealii::IndexSet d_ghostAtomCenteredFnIdsCurrentProcess</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:362</div></div>
+<div class="ttc" id="aclassdftfe_1_1_atomic_centered_non_local_operator_html_afc99d31f53b841276418d8e0f7bea7e1"><div class="ttname"><a href="classdftfe_1_1_atomic_centered_non_local_operator.html#afc99d31f53b841276418d8e0f7bea7e1">dftfe::AtomicCenteredNonLocalOperator::d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap</div><div class="ttdef"><b>Definition</b> AtomicCenteredNonLocalOperator.h:337</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a></div><div class="ttdoc">An class template to encapsulate a MultiVector. A MultiVector is a collection of  vectors belonging t...</div><div class="ttdef"><b>Definition</b> MultiVector.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a></div><div class="ttdoc">A class template to store the communication pattern (i.e., which entries/nodes to receive from which ...</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:57</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+  <div class="headertitle"><div class="title">AtomicCenteredNonLocalOperatorKernelsDevice.h File Reference</div></div>
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+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="device_kernels_generic_8h_source.html">deviceKernelsGeneric.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_device_a_p_i_calls_8h_source.html">DeviceAPICalls.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_device_data_type_overloads_8h_source.html">DeviceDataTypeOverloads.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_device_type_config_8h_source.html">DeviceTypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_device_kernel_launcher_constants_8h_source.html">DeviceKernelLauncherConstants.h</a>&gt;</code><br />
+</div>
+<p><a href="_atomic_centered_non_local_operator_kernels_device_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device" id="r_namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html">dftfe::AtomicCenteredNonLocalOperatorKernelsDevice</a></td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a3fca39e2db42311bf90e5364ea7ddce3" id="r_a3fca39e2db42311bf90e5364ea7ddce3"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:a3fca39e2db42311bf90e5364ea7ddce3"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a3fca39e2db42311bf90e5364ea7ddce3">dftfe::AtomicCenteredNonLocalOperatorKernelsDevice::copyFromParallelNonLocalVecToAllCellsVec</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numWfcs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numNonLocalCells</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxSingleAtomPseudoWfc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sphericalFnTimesWfcParallelVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sphericalFnTimesWfcAllCellsVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">indexMapPaddedToParallelVec</a>)</td></tr>
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+<tr class="separator:a7838441a85f29f713acf91123c2df2a7"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a85eae2829aa518965850d0c29c9f7dbd"><td class="memSeparator" colspan="2">&#160;</td></tr>
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diff --git a/_atomic_centered_non_local_operator_kernels_device_8h_source.html b/_atomic_centered_non_local_operator_kernels_device_8h_source.html
new file mode 100644
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+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">AtomicCenteredNonLocalOperatorKernelsDevice.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_atomic_centered_non_local_operator_kernels_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author Kartick Ramakrishnan</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef DFTFE_ATOMICCENTEREDNONLOCALOPERATORDEVICEKERNELS_H</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define DFTFE_ATOMICCENTEREDNONLOCALOPERATORDEVICEKERNELS_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="device_kernels_generic_8h.html">deviceKernelsGeneric.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="_device_a_p_i_calls_8h.html">DeviceAPICalls.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="_device_data_type_overloads_8h.html">DeviceDataTypeOverloads.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_device_kernel_launcher_constants_8h.html">DeviceKernelLauncherConstants.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span> </div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>{</div>
+<div class="foldopen" id="foldopen00030" data-start="{" data-end="}">
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html">   30</a></span>  <span class="keyword">namespace </span>AtomicCenteredNonLocalOperatorKernelsDevice</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  {</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a3fca39e2db42311bf90e5364ea7ddce3">   34</a></span>    <a class="code hl_function" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a3fca39e2db42311bf90e5364ea7ddce3">copyFromParallelNonLocalVecToAllCellsVec</a>(</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numWfcs,</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numNonLocalCells,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> maxSingleAtomPseudoWfc,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      <span class="keyword">const</span> ValueType *  sphericalFnTimesWfcParallelVec,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      ValueType *        sphericalFnTimesWfcAllCellsVec,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>      <span class="keyword">const</span> <span class="keywordtype">int</span> *        indexMapPaddedToParallelVec);</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a7838441a85f29f713acf91123c2df2a7">   45</a></span>    <a class="code hl_function" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a7838441a85f29f713acf91123c2df2a7">copyToDealiiParallelNonLocalVec</a>(</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>  numWfcs,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>  totalEntries,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      <span class="keyword">const</span> ValueType *   sphericalFnTimesWfcParallelVec,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      ValueType *         sphericalFnTimesWfcDealiiParallelVec,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *indexMapDealiiParallelNumbering);</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a85eae2829aa518965850d0c29c9f7dbd">   53</a></span>    <a class="code hl_function" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a85eae2829aa518965850d0c29c9f7dbd">addNonLocalContribution</a>(</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numberCellsForAtom,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numberNodesPerElement,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numberWfc,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numberCellsTraversed,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;ValueType,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>        &amp;        nonLocalContribution,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      ValueType *TotalContribution,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>        &amp;cellNodeIdMapNonLocalToLocal);</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>  } <span class="comment">// namespace AtomicCenteredNonLocalOperatorKernelsDevice</span></div>
+</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_ATOMICCENTEREDNONLOCALOPERATORDEVICEKERNELS_H</span></div>
+<div class="ttc" id="a_device_a_p_i_calls_8h_html"><div class="ttname"><a href="_device_a_p_i_calls_8h.html">DeviceAPICalls.h</a></div></div>
+<div class="ttc" id="a_device_data_type_overloads_8h_html"><div class="ttname"><a href="_device_data_type_overloads_8h.html">DeviceDataTypeOverloads.h</a></div></div>
+<div class="ttc" id="a_device_kernel_launcher_constants_8h_html"><div class="ttname"><a href="_device_kernel_launcher_constants_8h.html">DeviceKernelLauncherConstants.h</a></div></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="adevice_kernels_generic_8h_html"><div class="ttname"><a href="device_kernels_generic_8h.html">deviceKernelsGeneric.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device_html_a3fca39e2db42311bf90e5364ea7ddce3"><div class="ttname"><a href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a3fca39e2db42311bf90e5364ea7ddce3">dftfe::AtomicCenteredNonLocalOperatorKernelsDevice::copyFromParallelNonLocalVecToAllCellsVec</a></div><div class="ttdeci">void copyFromParallelNonLocalVecToAllCellsVec(const unsigned int numWfcs, const unsigned int numNonLocalCells, const unsigned int maxSingleAtomPseudoWfc, const ValueType *sphericalFnTimesWfcParallelVec, ValueType *sphericalFnTimesWfcAllCellsVec, const int *indexMapPaddedToParallelVec)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device_html_a7838441a85f29f713acf91123c2df2a7"><div class="ttname"><a href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a7838441a85f29f713acf91123c2df2a7">dftfe::AtomicCenteredNonLocalOperatorKernelsDevice::copyToDealiiParallelNonLocalVec</a></div><div class="ttdeci">void copyToDealiiParallelNonLocalVec(const unsigned int numWfcs, const unsigned int totalEntries, const ValueType *sphericalFnTimesWfcParallelVec, ValueType *sphericalFnTimesWfcDealiiParallelVec, const unsigned int *indexMapDealiiParallelNumbering)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device_html_a85eae2829aa518965850d0c29c9f7dbd"><div class="ttname"><a href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a85eae2829aa518965850d0c29c9f7dbd">dftfe::AtomicCenteredNonLocalOperatorKernelsDevice::addNonLocalContribution</a></div><div class="ttdeci">void addNonLocalContribution(const unsigned int numberCellsForAtom, const unsigned int numberNodesPerElement, const unsigned int numberWfc, const unsigned int numberCellsTraversed, const dftfe::utils::MemoryStorage&lt; ValueType, dftfe::utils::MemorySpace::DEVICE &gt; &amp;nonLocalContribution, ValueType *TotalContribution, const dftfe::utils::MemoryStorage&lt; unsigned int, dftfe::utils::MemorySpace::DEVICE &gt; &amp;cellNodeIdMapNonLocalToLocal)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="non_linear_solver_8h_source.html">nonLinearSolver.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="linear_algebra_operations_8h_source.html">linearAlgebraOperations.h</a>&quot;</code><br />
+</div>
+<p><a href="_b_f_g_s_non_linear_solver_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Class implementing a modified BFGS optimization scheme.  <a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#details">More...</a><br /></td></tr>
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+<a href="_b_f_g_s_non_linear_solver_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef BFGSNonLinearSolver_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define BFGSNonLinearSolver_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="non_linear_solver_8h.html">nonLinearSolver.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="linear_algebra_operations_8h.html">linearAlgebraOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @brief Class implementing a modified BFGS optimization scheme</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @author Nikhil Kodali</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00031" data-start="{" data-end="};">
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">   31</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">BFGSNonLinearSolver</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     * @param usePreconditioner Boolean parameter specifying whether or not to use the preconditioner.</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @param useRFOStep Boolean parameter specifying whether or not the RFO step is used.</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * @param maxNumberIterations Maximum number of iterations.</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     * @param debugLevel Debug output level:</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     *                   0 - no debug output</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     *                   1 - limited debug output</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     *                   2 - all debug output.</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @param mpi_comm_parent The mpi communicator used.</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param trustRadius_maximum Maximum trust region radius.</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param trustRadius_initial Initial trust region radius.</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * @param trustRadius_minimum mimimum trust region radius (will reset BFGS).</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a7c779acbcd088400feb144b0f19f57c4">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a7c779acbcd088400feb144b0f19f57c4">BFGSNonLinearSolver</a>(</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>         usePreconditioner,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>         useRFOStep,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> maxNumberIterations,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> debugLevel,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> MPI_Comm &amp;   mpi_comm_parent,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>       trustRadius_maximum                        = 0.5,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>       trustRadius_initial                        = 0.02,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>       trustRadius_minimum                        = 1.0e-4,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>         isCurvatureOnlyLineSearchStoppingCondition = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment"></span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * @brief Destructor.</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0af0dce1ac0530187951b34d40dbe939">   63</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0af0dce1ac0530187951b34d40dbe939">~BFGSNonLinearSolver</a>();</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment"></span> </div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     * @brief Solve non-linear problem using a modified BFGS method.</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * @param problem[in] nonlinearSolverProblem object.</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * @param checkpointFileName[in] if string is non-empty, creates checkpoint file</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * named checkpointFileName for every nonlinear iteration. If restart is set</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * to true, checkpointFileName must match the name of the checkpoint file.</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * Empty string will throw an error.</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * @param restart[in] boolean specifying whether this is a restart solve using the checkpoint file</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     * specified by checkpointFileName.</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * @return Return value indicating success or failure.</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <a class="code hl_enumeration" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">nonLinearSolver::ReturnValueType</a></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a4834be342d730c5536c1c60c4b457bf4">   78</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a4834be342d730c5536c1c60c4b457bf4">solve</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;problem,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>          <span class="keyword">const</span> std::string       checkpointFileName = <span class="stringliteral">&quot;&quot;</span>,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>              restart            = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span> </div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment"></span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     * @brief Create checkpoint file for current state of the BFGS solver.</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d8501e5df74bcb6c921272fcb3b1936">   88</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d8501e5df74bcb6c921272fcb3b1936">save</a>(<span class="keyword">const</span> std::string &amp;checkpointFileName);</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * @brief initialize hessian, either preconditioner or identity matrix.</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a992f4a89d42c6b7f74ecf820fc1b335b">   95</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a992f4a89d42c6b7f74ecf820fc1b335b">initializeHessian</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;problem);</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment"></span> </div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * @brief Update Hessian according to damped BFGS rule: Procedure 18.2 of Nocedal and Wright.</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ab93ec934e140490c13187f971e9ccab6">  101</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ab93ec934e140490c13187f971e9ccab6">updateHessian</a>();</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment"></span> </div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     * @brief Scale hessian according to eqn 6.20 of Nocedal and Wright.</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0ee49a85038fccb65c54130e438e41e9">  107</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0ee49a85038fccb65c54130e438e41e9">scaleHessian</a>();</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment"></span> </div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * @brief Check if the step satifies the Strong Wolfe conditons.</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0afeac45ca2c95573eb520c506b9bc2c">  113</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0afeac45ca2c95573eb520c506b9bc2c">checkWolfe</a>();</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment"></span> </div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * @brief Compute step using the Rational Function Method.</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af138aa8db7da640b332f4b431714118b">  119</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af138aa8db7da640b332f4b431714118b">computeRFOStep</a>();</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment"></span> </div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     * @brief Compute the Quasi-Newton Step.</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a55dbb50629e2baef41ccbbe8da63622a">  125</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a55dbb50629e2baef41ccbbe8da63622a">computeNewtonStep</a>();</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment"></span> </div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     * @brief Compute the final update step using the trust radius and whether or not the previous step was accepted.</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a8eabd0433a0564f247ebe3e7e60ed89c">  131</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a8eabd0433a0564f247ebe3e7e60ed89c">computeStep</a>();</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment"></span> </div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">     * @brief Estimate the trust radius for the next step based on the previous step and check for trust radius max/min conditons and reset BFGS if needed.</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae933250fa74d21f28232979c2b8b748a">  137</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae933250fa74d21f28232979c2b8b748a">computeTrustRadius</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;problem);</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span> </div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment"></span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">     * @brief Update solution x -&gt; x + step.</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">     * @param step update step vector.</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">     * @param problem nonlinearSolverProblem object.</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">     * @return bool true if valid update and false if increment bound exceeded</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a315d10d82309b48b1ad0ac3511bb42c7">  150</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a315d10d82309b48b1ad0ac3511bb42c7">updateSolution</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;step,</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>                   <a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;   problem);</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span> </div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment"></span> </div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">     * @brief Load BFGS solver state from checkpoint file.</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a65a35df9a0a6ccaa03497ae646fa5e19">  159</a></span>    <a class="code hl_function" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a65a35df9a0a6ccaa03497ae646fa5e19">load</a>(<span class="keyword">const</span> std::string &amp;checkpointFileName);</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment"></span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">    /// storage for the value and gradient of the nonlinear problem in the</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">    /// current bfgs step.</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af0f57d0bce993e73c58b7c64093f1ead">  163</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af0f57d0bce993e73c58b7c64093f1ead">d_gradient</a>, <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a591d021f5606e050c1aab9f143a06970">d_value</a>;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment"></span> </div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">    /// storage for the value and gradient of the nonlinear problem evaluated at</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">    /// the end of the current bfgs step.</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a1529cb9e6a96a3572368d143c5a72ff4">  167</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a1529cb9e6a96a3572368d143c5a72ff4">d_gradientNew</a>, <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a26b184b182121b13cb655f76efc600d1">d_valueNew</a>;</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment"></span> </div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">    /// storage for the step taken in last BFGS step, step computed in the</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">    /// corrent BFGS step and the update vector computed in the current bfgs</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">    /// step.</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af3e9b228c6028e2be412be12150fde33">  172</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af3e9b228c6028e2be412be12150fde33">d_deltaX</a>, <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a2cb93d0137febe53615507d88ea40a12">d_deltaXNew</a>, <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#abd02dcf8f9c244557ecc0e4e139d9275">d_updateVector</a>;</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment"></span> </div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">    /// storage for number of unknowns to be solved for in the nonlinear</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">    /// problem.</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a71ab9d52b4d07a23014cf4963ed3cb81">  176</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a71ab9d52b4d07a23014cf4963ed3cb81">d_numberUnknowns</a>;</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment"></span> </div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">    /// storage for current bfgs iteration count</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a718c3bd54ee6c725299a3e9bf3dc9cf6">  179</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a718c3bd54ee6c725299a3e9bf3dc9cf6">d_iter</a>;</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment"></span> </div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">    /// storage for the S matrix in RFO framework, initialized to starting.</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">    /// Hessian Guess</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae7e15436c1eaa4b2d5e0bb72812db131">  183</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae7e15436c1eaa4b2d5e0bb72812db131">d_Srfo</a>;</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment"></span> </div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">    /// storage for the hessian in current bfgs step.</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aeb1227cca7dfda527559169a7b8a11dc">  186</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aeb1227cca7dfda527559169a7b8a11dc">d_hessian</a>;</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment"></span> </div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">    /// storage for inf norm of the update step.</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aea8f48d819f7bb57069c3cff8f4e995b">  189</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aea8f48d819f7bb57069c3cff8f4e995b">d_normDeltaXnew</a>;</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment"></span> </div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">    /// storage for trust region parameters.</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a39e9ad460b95bb2357b41ced1097b9ae">  192</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a39e9ad460b95bb2357b41ced1097b9ae">d_trustRadiusInitial</a>, <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d4b07e11ddb5ec583c070b3394fccf5">d_trustRadiusMax</a>, <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ab077ed027febe65d5d625459d8b486bf">d_trustRadiusMin</a>,</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6984823aa35e215c58071ebbbeb9c878">  193</a></span>      <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6984823aa35e215c58071ebbbeb9c878">d_trustRadius</a>;</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment"></span> </div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">    /// boolean parameter for step accepteance and Wolfe conditions.</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a34b5489b80104b592b88e03c3ebee208">  196</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a34b5489b80104b592b88e03c3ebee208">d_stepAccepted</a>, <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0eb06ce8e6964c797e0a04b619c485a7">d_wolfeCurvature</a>, <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ac5e70b73f891f409f87c4b82b5181bb5">d_wolfeSufficientDec</a>,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ad525080ddd90f2c9b3b5c5ba30b61b54">  197</a></span>      <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ad525080ddd90f2c9b3b5c5ba30b61b54">d_wolfeSatisfied</a>;</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment"></span> </div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">    /// flag to check if hessian is scaled.</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae8b2eabdf6b4c3de9e676cd0dc8d5563">  202</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae8b2eabdf6b4c3de9e676cd0dc8d5563">d_hessianScaled</a>;</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span> </div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af45e762c2c0ba0d2f9f949e4dd16e933">  205</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af45e762c2c0ba0d2f9f949e4dd16e933">d_isCurvatureOnlyLineSearchStoppingCondition</a>;</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment"></span> </div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">    /// Flag to store the reset state, 0 if step is accepted, 1 if reset occured</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">    /// and no steps are accepted, 2 if two resets occur without step being</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">    /// accepted (failure of BFGS).</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ac47fa73a5e7b24cabecaaa33d327856b">  210</a></span><span class="comment"></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ac47fa73a5e7b24cabecaaa33d327856b">d_isReset</a>;</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span> </div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ad2b85b3a228b9e25ff81b130cd15c97a">  212</a></span>    <span class="keywordtype">bool</span>       <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ad2b85b3a228b9e25ff81b130cd15c97a">d_useSingleAtomSolutionsInitialGuess</a>;</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6776d5c0f5552fcdedbf524cf45d467b">  213</a></span>    <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0c9a7a916905ef1504b1483103f44ab3">d_useRFOStep</a>, <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6776d5c0f5552fcdedbf524cf45d467b">d_usePreconditioner</a>;</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span> </div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>    <span class="comment">// parallel objects</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aedb63f983848dd29a876511efbfb6eaf">  216</a></span>    MPI_Comm                   <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aedb63f983848dd29a876511efbfb6eaf">mpi_communicator</a>;</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno"><a class="line" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a06c53bd709044e5e36745ead8eb2cf6d">  217</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a06c53bd709044e5e36745ead8eb2cf6d">pcout</a>;</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>  };</div>
+</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span> </div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="preprocessor">#endif </span><span class="comment">// BFGSNonLinearSolver_h</span></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></div><div class="ttdoc">Class implementing a modified BFGS optimization scheme.</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:32</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a06c53bd709044e5e36745ead8eb2cf6d"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a06c53bd709044e5e36745ead8eb2cf6d">dftfe::BFGSNonLinearSolver::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:217</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a0af0dce1ac0530187951b34d40dbe939"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0af0dce1ac0530187951b34d40dbe939">dftfe::BFGSNonLinearSolver::~BFGSNonLinearSolver</a></div><div class="ttdeci">~BFGSNonLinearSolver()</div><div class="ttdoc">Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a0afeac45ca2c95573eb520c506b9bc2c"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0afeac45ca2c95573eb520c506b9bc2c">dftfe::BFGSNonLinearSolver::checkWolfe</a></div><div class="ttdeci">void checkWolfe()</div><div class="ttdoc">Check if the step satifies the Strong Wolfe conditons.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a0c9a7a916905ef1504b1483103f44ab3"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0c9a7a916905ef1504b1483103f44ab3">dftfe::BFGSNonLinearSolver::d_useRFOStep</a></div><div class="ttdeci">const bool d_useRFOStep</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:213</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a0eb06ce8e6964c797e0a04b619c485a7"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0eb06ce8e6964c797e0a04b619c485a7">dftfe::BFGSNonLinearSolver::d_wolfeCurvature</a></div><div class="ttdeci">bool d_wolfeCurvature</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:196</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a0ee49a85038fccb65c54130e438e41e9"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0ee49a85038fccb65c54130e438e41e9">dftfe::BFGSNonLinearSolver::scaleHessian</a></div><div class="ttdeci">void scaleHessian()</div><div class="ttdoc">Scale hessian according to eqn 6.20 of Nocedal and Wright.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a1529cb9e6a96a3572368d143c5a72ff4"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a1529cb9e6a96a3572368d143c5a72ff4">dftfe::BFGSNonLinearSolver::d_gradientNew</a></div><div class="ttdeci">std::vector&lt; double &gt; d_gradientNew</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:167</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a26b184b182121b13cb655f76efc600d1"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a26b184b182121b13cb655f76efc600d1">dftfe::BFGSNonLinearSolver::d_valueNew</a></div><div class="ttdeci">std::vector&lt; double &gt; d_valueNew</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:167</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a2cb93d0137febe53615507d88ea40a12"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a2cb93d0137febe53615507d88ea40a12">dftfe::BFGSNonLinearSolver::d_deltaXNew</a></div><div class="ttdeci">std::vector&lt; double &gt; d_deltaXNew</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:172</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a315d10d82309b48b1ad0ac3511bb42c7"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a315d10d82309b48b1ad0ac3511bb42c7">dftfe::BFGSNonLinearSolver::updateSolution</a></div><div class="ttdeci">bool updateSolution(const std::vector&lt; double &gt; &amp;step, nonlinearSolverProblem &amp;problem)</div><div class="ttdoc">Update solution x -&gt; x + step.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a34b5489b80104b592b88e03c3ebee208"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a34b5489b80104b592b88e03c3ebee208">dftfe::BFGSNonLinearSolver::d_stepAccepted</a></div><div class="ttdeci">bool d_stepAccepted</div><div class="ttdoc">boolean parameter for step accepteance and Wolfe conditions.</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:196</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a39e9ad460b95bb2357b41ced1097b9ae"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a39e9ad460b95bb2357b41ced1097b9ae">dftfe::BFGSNonLinearSolver::d_trustRadiusInitial</a></div><div class="ttdeci">double d_trustRadiusInitial</div><div class="ttdoc">storage for trust region parameters.</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:192</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a4834be342d730c5536c1c60c4b457bf4"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a4834be342d730c5536c1c60c4b457bf4">dftfe::BFGSNonLinearSolver::solve</a></div><div class="ttdeci">nonLinearSolver::ReturnValueType solve(nonlinearSolverProblem &amp;problem, const std::string checkpointFileName=&quot;&quot;, const bool restart=false)</div><div class="ttdoc">Solve non-linear problem using a modified BFGS method.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a55dbb50629e2baef41ccbbe8da63622a"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a55dbb50629e2baef41ccbbe8da63622a">dftfe::BFGSNonLinearSolver::computeNewtonStep</a></div><div class="ttdeci">void computeNewtonStep()</div><div class="ttdoc">Compute the Quasi-Newton Step.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a591d021f5606e050c1aab9f143a06970"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a591d021f5606e050c1aab9f143a06970">dftfe::BFGSNonLinearSolver::d_value</a></div><div class="ttdeci">std::vector&lt; double &gt; d_value</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a65a35df9a0a6ccaa03497ae646fa5e19"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a65a35df9a0a6ccaa03497ae646fa5e19">dftfe::BFGSNonLinearSolver::load</a></div><div class="ttdeci">void load(const std::string &amp;checkpointFileName)</div><div class="ttdoc">Load BFGS solver state from checkpoint file.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a6776d5c0f5552fcdedbf524cf45d467b"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6776d5c0f5552fcdedbf524cf45d467b">dftfe::BFGSNonLinearSolver::d_usePreconditioner</a></div><div class="ttdeci">const bool d_usePreconditioner</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:213</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a6984823aa35e215c58071ebbbeb9c878"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6984823aa35e215c58071ebbbeb9c878">dftfe::BFGSNonLinearSolver::d_trustRadius</a></div><div class="ttdeci">double d_trustRadius</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:193</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a6d4b07e11ddb5ec583c070b3394fccf5"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d4b07e11ddb5ec583c070b3394fccf5">dftfe::BFGSNonLinearSolver::d_trustRadiusMax</a></div><div class="ttdeci">double d_trustRadiusMax</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:192</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a6d8501e5df74bcb6c921272fcb3b1936"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d8501e5df74bcb6c921272fcb3b1936">dftfe::BFGSNonLinearSolver::save</a></div><div class="ttdeci">void save(const std::string &amp;checkpointFileName)</div><div class="ttdoc">Create checkpoint file for current state of the BFGS solver.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a718c3bd54ee6c725299a3e9bf3dc9cf6"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a718c3bd54ee6c725299a3e9bf3dc9cf6">dftfe::BFGSNonLinearSolver::d_iter</a></div><div class="ttdeci">unsigned int d_iter</div><div class="ttdoc">storage for current bfgs iteration count</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:179</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a71ab9d52b4d07a23014cf4963ed3cb81"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a71ab9d52b4d07a23014cf4963ed3cb81">dftfe::BFGSNonLinearSolver::d_numberUnknowns</a></div><div class="ttdeci">unsigned int d_numberUnknowns</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:176</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a7c779acbcd088400feb144b0f19f57c4"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a7c779acbcd088400feb144b0f19f57c4">dftfe::BFGSNonLinearSolver::BFGSNonLinearSolver</a></div><div class="ttdeci">BFGSNonLinearSolver(const bool usePreconditioner, const bool useRFOStep, const unsigned int maxNumberIterations, const unsigned int debugLevel, const MPI_Comm &amp;mpi_comm_parent, const double trustRadius_maximum=0.5, const double trustRadius_initial=0.02, const double trustRadius_minimum=1.0e-4, const bool isCurvatureOnlyLineSearchStoppingCondition=false)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a8eabd0433a0564f247ebe3e7e60ed89c"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a8eabd0433a0564f247ebe3e7e60ed89c">dftfe::BFGSNonLinearSolver::computeStep</a></div><div class="ttdeci">void computeStep()</div><div class="ttdoc">Compute the final update step using the trust radius and whether or not the previous step was accepte...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_a992f4a89d42c6b7f74ecf820fc1b335b"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a992f4a89d42c6b7f74ecf820fc1b335b">dftfe::BFGSNonLinearSolver::initializeHessian</a></div><div class="ttdeci">void initializeHessian(nonlinearSolverProblem &amp;problem)</div><div class="ttdoc">initialize hessian, either preconditioner or identity matrix.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_ab077ed027febe65d5d625459d8b486bf"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ab077ed027febe65d5d625459d8b486bf">dftfe::BFGSNonLinearSolver::d_trustRadiusMin</a></div><div class="ttdeci">double d_trustRadiusMin</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:192</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_ab93ec934e140490c13187f971e9ccab6"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ab93ec934e140490c13187f971e9ccab6">dftfe::BFGSNonLinearSolver::updateHessian</a></div><div class="ttdeci">void updateHessian()</div><div class="ttdoc">Update Hessian according to damped BFGS rule: Procedure 18.2 of Nocedal and Wright.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_abd02dcf8f9c244557ecc0e4e139d9275"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#abd02dcf8f9c244557ecc0e4e139d9275">dftfe::BFGSNonLinearSolver::d_updateVector</a></div><div class="ttdeci">std::vector&lt; double &gt; d_updateVector</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:172</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_ac47fa73a5e7b24cabecaaa33d327856b"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ac47fa73a5e7b24cabecaaa33d327856b">dftfe::BFGSNonLinearSolver::d_isReset</a></div><div class="ttdeci">int d_isReset</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:210</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_ac5e70b73f891f409f87c4b82b5181bb5"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ac5e70b73f891f409f87c4b82b5181bb5">dftfe::BFGSNonLinearSolver::d_wolfeSufficientDec</a></div><div class="ttdeci">bool d_wolfeSufficientDec</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:196</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_ad2b85b3a228b9e25ff81b130cd15c97a"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ad2b85b3a228b9e25ff81b130cd15c97a">dftfe::BFGSNonLinearSolver::d_useSingleAtomSolutionsInitialGuess</a></div><div class="ttdeci">bool d_useSingleAtomSolutionsInitialGuess</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:212</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_ad525080ddd90f2c9b3b5c5ba30b61b54"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ad525080ddd90f2c9b3b5c5ba30b61b54">dftfe::BFGSNonLinearSolver::d_wolfeSatisfied</a></div><div class="ttdeci">bool d_wolfeSatisfied</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:197</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_ae7e15436c1eaa4b2d5e0bb72812db131"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae7e15436c1eaa4b2d5e0bb72812db131">dftfe::BFGSNonLinearSolver::d_Srfo</a></div><div class="ttdeci">std::vector&lt; double &gt; d_Srfo</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:183</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_ae8b2eabdf6b4c3de9e676cd0dc8d5563"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae8b2eabdf6b4c3de9e676cd0dc8d5563">dftfe::BFGSNonLinearSolver::d_hessianScaled</a></div><div class="ttdeci">bool d_hessianScaled</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:202</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_ae933250fa74d21f28232979c2b8b748a"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae933250fa74d21f28232979c2b8b748a">dftfe::BFGSNonLinearSolver::computeTrustRadius</a></div><div class="ttdeci">void computeTrustRadius(nonlinearSolverProblem &amp;problem)</div><div class="ttdoc">Estimate the trust radius for the next step based on the previous step and check for trust radius max...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_aea8f48d819f7bb57069c3cff8f4e995b"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aea8f48d819f7bb57069c3cff8f4e995b">dftfe::BFGSNonLinearSolver::d_normDeltaXnew</a></div><div class="ttdeci">double d_normDeltaXnew</div><div class="ttdoc">storage for inf norm of the update step.</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:189</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_aeb1227cca7dfda527559169a7b8a11dc"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aeb1227cca7dfda527559169a7b8a11dc">dftfe::BFGSNonLinearSolver::d_hessian</a></div><div class="ttdeci">std::vector&lt; double &gt; d_hessian</div><div class="ttdoc">storage for the hessian in current bfgs step.</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:186</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_aedb63f983848dd29a876511efbfb6eaf"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aedb63f983848dd29a876511efbfb6eaf">dftfe::BFGSNonLinearSolver::mpi_communicator</a></div><div class="ttdeci">MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:216</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_af0f57d0bce993e73c58b7c64093f1ead"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af0f57d0bce993e73c58b7c64093f1ead">dftfe::BFGSNonLinearSolver::d_gradient</a></div><div class="ttdeci">std::vector&lt; double &gt; d_gradient</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_af138aa8db7da640b332f4b431714118b"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af138aa8db7da640b332f4b431714118b">dftfe::BFGSNonLinearSolver::computeRFOStep</a></div><div class="ttdeci">void computeRFOStep()</div><div class="ttdoc">Compute step using the Rational Function Method.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_af3e9b228c6028e2be412be12150fde33"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af3e9b228c6028e2be412be12150fde33">dftfe::BFGSNonLinearSolver::d_deltaX</a></div><div class="ttdeci">std::vector&lt; double &gt; d_deltaX</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:172</div></div>
+<div class="ttc" id="aclassdftfe_1_1_b_f_g_s_non_linear_solver_html_af45e762c2c0ba0d2f9f949e4dd16e933"><div class="ttname"><a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af45e762c2c0ba0d2f9f949e4dd16e933">dftfe::BFGSNonLinearSolver::d_isCurvatureOnlyLineSearchStoppingCondition</a></div><div class="ttdeci">bool d_isCurvatureOnlyLineSearchStoppingCondition</div><div class="ttdef"><b>Definition</b> BFGSNonLinearSolver.h:205</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></div><div class="ttdoc">Base class for non-linear algebraic solver.</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae0e20e973c1797bd9ea9d06fb2aff9e7"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">dftfe::nonLinearSolver::ReturnValueType</a></div><div class="ttdeci">ReturnValueType</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></div><div class="ttdoc">Abstract class for solver functions.</div><div class="ttdef"><b>Definition</b> nonlinearSolverProblem.h:30</div></div>
+<div class="ttc" id="alinear_algebra_operations_8h_html"><div class="ttname"><a href="linear_algebra_operations_8h.html">linearAlgebraOperations.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anon_linear_solver_8h_html"><div class="ttname"><a href="non_linear_solver_8h.html">nonLinearSolver.h</a></div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="dftfe_data_types_8h_source.html">dftfeDataTypes.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &lt;complex&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_device_type_config_8h_source.html">DeviceTypeConfig.h</a>&gt;</code><br />
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+<a href="_b_l_a_s_wrapper_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
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+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef BLASWrapper_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define BLASWrapper_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="dftfe_data_types_8h.html">dftfeDataTypes.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;complex&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;cmath&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span> </div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>{</div>
+<div class="foldopen" id="foldopen00031" data-start="{" data-end="}">
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra.html">   31</a></span>  <span class="keyword">namespace </span>linearAlgebra</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keyword">template</span> &lt;dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">   34</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">BLASWrapper</a>;</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="foldopen" id="foldopen00037" data-start="{" data-end="};">
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">   37</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">BLASWrapper</a>&lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">utils::MemorySpace::HOST</a>&gt;</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#abc0b5c6e2945e72a5f1d8cc8b6e5023d">   40</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#abc0b5c6e2945e72a5f1d8cc8b6e5023d">BLASWrapper</a>();</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>      <span class="comment">// Real-Single Precision GEMM</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aaaa5d342f964de874f7d8d141ec78717">   43</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aaaa5d342f964de874f7d8d141ec78717">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>            <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      alpha,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      A,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      B,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      beta,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>            <span class="keywordtype">float</span> *            C,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="comment">// Complex-Single Precision GEMM</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a45ca0c2171da0e267cac7dc809169942">   58</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a45ca0c2171da0e267cac7dc809169942">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                 transA,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>            <span class="keyword">const</span> <span class="keywordtype">char</span>                 transB,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         m,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         k,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         lda,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *B,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldb,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>            std::complex&lt;float&gt; *      C,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldc) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="comment">// Real-double precison GEMM</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a14c01d7bffb6d5700fbd0efea98a1ee8">   74</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a14c01d7bffb6d5700fbd0efea98a1ee8">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>            <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     A,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     B,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>            <span class="keywordtype">double</span> *           C,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      <span class="comment">// Complex-double precision GEMM</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad88c2fa3b749605b354c4a2658e963af">   91</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad88c2fa3b749605b354c4a2658e963af">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                  transA,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>            <span class="keyword">const</span> <span class="keywordtype">char</span>                  transB,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          m,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          k,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          lda,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *B,</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldb,</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>            std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldc) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a08ed9136db6617eb2ebb287e09d58867">  106</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a08ed9136db6617eb2ebb287e09d58867">xgemv</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     A,</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>            <span class="keywordtype">double</span> *           y,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span> </div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a0281a84fc6dad783fa4ce5ac6e5dfaa6">  119</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a0281a84fc6dad783fa4ce5ac6e5dfaa6">xgemv</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      alpha,</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      A,</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      x,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      beta,</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>            <span class="keywordtype">float</span> *            y,</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a15cd5b9284040b42a822b21597fcc3c4">  132</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a15cd5b9284040b42a822b21597fcc3c4">xgemv</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                  transA,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          m,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          lda,</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incx,</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>            std::complex&lt;double&gt; *      y,</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span> </div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae4c13162872db4d012699930a9022683">  145</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae4c13162872db4d012699930a9022683">xgemv</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                 transA,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         m,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         lda,</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *x,</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         incx,</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>            std::complex&lt;float&gt; *      y,</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span> </div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#af4f37ff18fda1200acacd53caa5ac709">  160</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#af4f37ff18fda1200acacd53caa5ac709">xscal</a>(ValueType1 *           x,</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>            <span class="keyword">const</span> ValueType2       alpha,</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>            <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> n) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span> </div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>      <span class="comment">// Real-Float scaling of Real-vector</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span> </div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span> </div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>      <span class="comment">// Real double Norm2</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#acd9ed1f7d17862914b249e9305bc61c9">  169</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#acd9ed1f7d17862914b249e9305bc61c9">xnrm2</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>            <span class="keyword">const</span> MPI_Comm &amp;   mpi_communicator,</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>            <span class="keywordtype">double</span> *           result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span> </div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span> </div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>      <span class="comment">// Comples double Norm2</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a1a273a27eebfc9d757b24b173cb93214">  178</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a1a273a27eebfc9d757b24b173cb93214">xnrm2</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incx,</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>            <span class="keyword">const</span> MPI_Comm &amp;            mpi_communicator,</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>            <span class="keywordtype">double</span> *                    result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>      <span class="comment">// Real dot product</span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aa8da547405625bda32add79f9ec7c0f9">  185</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aa8da547405625bda32add79f9ec7c0f9">xdot</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     X,</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCX,</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     Y,</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCY,</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>           <span class="keywordtype">double</span> *           result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>      <span class="comment">// Real dot proeuct with all Reduce call</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a3e18b8b504dc3aac3ab66b5f70648d7c">  193</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a3e18b8b504dc3aac3ab66b5f70648d7c">xdot</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     X,</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCX,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     Y,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCY,</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>           <span class="keyword">const</span> MPI_Comm &amp;   mpi_communicator,</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>           <span class="keywordtype">double</span> *           result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span> </div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>      <span class="comment">// Complex dot product</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a5412caefd4823e7bf8d8fedf1b9e40ea">  203</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a5412caefd4823e7bf8d8fedf1b9e40ea">xdot</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          N,</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *X,</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          INCX,</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *Y,</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          INCY,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>           std::complex&lt;double&gt; *      result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span> </div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>      <span class="comment">// Complex dot proeuct with all Reduce call</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a0f4db4a3e9c01364b6e09e5b2a108480">  212</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a0f4db4a3e9c01364b6e09e5b2a108480">xdot</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          N,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *X,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          INCX,</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *Y,</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          INCY,</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>           <span class="keyword">const</span> MPI_Comm &amp;            mpi_communicator,</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>           std::complex&lt;double&gt; *      result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span> </div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span> </div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>      <span class="comment">// Real double Ax+y</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aaa04524c2ad4501b3986c17737bc6852">  223</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aaa04524c2ad4501b3986c17737bc6852">xaxpy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>            <span class="keywordtype">double</span> *           y,</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span> </div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>      <span class="comment">// Complex double Ax+y</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a15812023a16467b0dba46d0e1af75377">  232</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a15812023a16467b0dba46d0e1af75377">xaxpy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incx,</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>            std::complex&lt;double&gt; *      y,</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span> </div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>      <span class="comment">// Real copy of double data</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a32133d48e20a6be740e93816cc5c7a26">  241</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a32133d48e20a6be740e93816cc5c7a26">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>            <span class="keywordtype">double</span> *           y,</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span> </div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>      <span class="comment">// Complex double copy of data</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a65635da5382de6307612acb1e8776a33">  249</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a65635da5382de6307612acb1e8776a33">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incx,</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span>            std::complex&lt;double&gt; *      y,</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span> </div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>      <span class="comment">// Real copy of float data</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aee9c0d4bb0d7bc7ab2c814a63a7f3dcf">  257</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aee9c0d4bb0d7bc7ab2c814a63a7f3dcf">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      x,</div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>            <span class="keywordtype">float</span> *            y,</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span> </div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>      <span class="comment">// Complex float copy of data</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a7f58797ff65e87c032e63a60bee1a7eb">  265</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a7f58797ff65e87c032e63a60bee1a7eb">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *x,</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         incx,</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>            std::complex&lt;float&gt; *      y,</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span> </div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>      <span class="comment">// Real double symmetric matrix-vector product</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aae25438bd34c0b4a6291721b603d3297">  273</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aae25438bd34c0b4a6291721b603d3297">xsymv</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         UPLO,</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     A,</div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     X,</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCX,</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>            <span class="keywordtype">double</span> *           C,</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCY) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span> </div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a77e2597e311f16648370478009e2bfd6">  285</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a77e2597e311f16648370478009e2bfd6">xgemmBatched</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span>                   <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span>                   <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span>                   <span class="keyword">const</span> <span class="keywordtype">double</span> *     A[],</div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span>                   <span class="keyword">const</span> <span class="keywordtype">double</span> *     B[],</div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span>                   <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>                   <span class="keywordtype">double</span> *           C[],</div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc,</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>                   <span class="keyword">const</span> <span class="keywordtype">int</span>          batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span> </div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ac52a2d8a0ebe05b612433aa25af4e3ef">  301</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ac52a2d8a0ebe05b612433aa25af4e3ef">xgemmBatched</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                  transA,</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>                   <span class="keyword">const</span> <span class="keywordtype">char</span>                  transB,</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          m,</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          k,</div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span>                   <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span>                   <span class="keyword">const</span> std::complex&lt;double&gt; *A[],</div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          lda,</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>                   <span class="keyword">const</span> std::complex&lt;double&gt; *B[],</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldb,</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span>                   <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span>                   std::complex&lt;double&gt; *      C[],</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldc,</div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>                   <span class="keyword">const</span> <span class="keywordtype">int</span>                   batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span> </div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span> </div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae5c8331067dd669013be2bb600f4ccd4">  318</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae5c8331067dd669013be2bb600f4ccd4">xgemmBatched</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span>                   <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>                   <span class="keyword">const</span> <span class="keywordtype">float</span> *      alpha,</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>                   <span class="keyword">const</span> <span class="keywordtype">float</span> *      A[],</div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>                   <span class="keyword">const</span> <span class="keywordtype">float</span> *      B[],</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span>                   <span class="keyword">const</span> <span class="keywordtype">float</span> *      beta,</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span>                   <span class="keywordtype">float</span> *            C[],</div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc,</div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span>                   <span class="keyword">const</span> <span class="keywordtype">int</span>          batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span> </div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a6eb406a2db22241ce98f7d026a40996a">  334</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a6eb406a2db22241ce98f7d026a40996a">xgemmBatched</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                 transA,</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span>                   <span class="keyword">const</span> <span class="keywordtype">char</span>                 transB,</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         m,</div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         k,</div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span>                   <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span>                   <span class="keyword">const</span> std::complex&lt;float&gt; *A[],</div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         lda,</div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span>                   <span class="keyword">const</span> std::complex&lt;float&gt; *B[],</div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldb,</div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span>                   <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span>                   std::complex&lt;float&gt; *      C[],</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldc,</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>                   <span class="keyword">const</span> <span class="keywordtype">int</span>                  batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span> </div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span> </div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a28ab57e0bccafc4fcfab2c08a3755c85">  351</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a28ab57e0bccafc4fcfab2c08a3755c85">xgemmStridedBatched</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span>                          <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> *     A,</div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideA,</div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> *     B,</div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideB,</div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span>                          <span class="keywordtype">double</span> *           C,</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc,</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideC,</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span>                          <span class="keyword">const</span> <span class="keywordtype">int</span>          batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span> </div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a44b7839a93d68dc27dd1ccfe3b0dca0e">  370</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a44b7839a93d68dc27dd1ccfe3b0dca0e">xgemmStridedBatched</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                  transA,</div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span>                          <span class="keyword">const</span> <span class="keywordtype">char</span>                  transB,</div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          m,</div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          k,</div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span>                          <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>                          <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          lda,</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>               strideA,</div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span>                          <span class="keyword">const</span> std::complex&lt;double&gt; *B,</div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldb,</div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>               strideB,</div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>                          <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>                          std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldc,</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>               strideC,</div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span>                          <span class="keyword">const</span> <span class="keywordtype">int</span>                   batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span> </div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a7c3d815ef554733ff006d8cc0109c9b8">  389</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a7c3d815ef554733ff006d8cc0109c9b8">xgemmStridedBatched</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                 transA,</div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span>                          <span class="keyword">const</span> <span class="keywordtype">char</span>                 transB,</div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         m,</div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         k,</div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span>                          <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span>                          <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         lda,</div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>              strideA,</div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span>                          <span class="keyword">const</span> std::complex&lt;float&gt; *B,</div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldb,</div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>              strideB,</div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span>                          <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span>                          std::complex&lt;float&gt; *      C,</div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldc,</div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>              strideC,</div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span>                          <span class="keyword">const</span> <span class="keywordtype">int</span>                  batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span> </div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a51edff5dcfb7f70540e52169ef0e2642">  408</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a51edff5dcfb7f70540e52169ef0e2642">xgemmStridedBatched</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span>                          <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span>                          <span class="keyword">const</span> <span class="keywordtype">float</span> *      alpha,</div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span>                          <span class="keyword">const</span> <span class="keywordtype">float</span> *      A,</div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideA,</div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span>                          <span class="keyword">const</span> <span class="keywordtype">float</span> *      B,</div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideB,</div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span>                          <span class="keyword">const</span> <span class="keywordtype">float</span> *      beta,</div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span>                          <span class="keywordtype">float</span> *            C,</div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc,</div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideC,</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>                          <span class="keyword">const</span> <span class="keywordtype">int</span>          batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span> </div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComplex, <span class="keyword">typename</span> ValueTypeReal&gt;</div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab1a8289a2de109f862563cd7943fe18f">  428</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab1a8289a2de109f862563cd7943fe18f">copyComplexArrToRealArrs</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>  size,</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>                               <span class="keyword">const</span> ValueTypeComplex *complexArr,</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span>                               ValueTypeReal *         realArr,</div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span>                               ValueTypeReal *         imagArr);</div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span> </div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span> </div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComplex, <span class="keyword">typename</span> ValueTypeReal&gt;</div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aff4aa2f1cd6be7d5892f3ace03f29515">  436</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aff4aa2f1cd6be7d5892f3ace03f29515">copyRealArrsToComplexArr</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> size,</div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span>                               <span class="keyword">const</span> ValueTypeReal *  realArr,</div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span>                               <span class="keyword">const</span> ValueTypeReal *  imagArr,</div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span>                               ValueTypeComplex *     complexArr);</div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span> </div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aac089d7846e364a3f9b96360b5c35bf2">  443</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aac089d7846e364a3f9b96360b5c35bf2">copyValueType1ArrToValueType2Arr</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> size,</div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span>                                       <span class="keyword">const</span> ValueType1 *     valueType1Arr,</div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span>                                       ValueType2 *           valueType2Arr);</div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span> </div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span> </div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a2f053b099d89a66b57aadf216994c869">  450</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a2f053b099d89a66b57aadf216994c869">stridedCopyToBlock</a>(</div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span>        <span class="keyword">const</span> ValueType1 *             copyFromVec,</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span>        ValueType2 *                   copyToVecBlock,</div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *copyFromVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span> </div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span> </div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span> </div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad3fea279c3f93e2f5e13fe06faf8e043">  461</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad3fea279c3f93e2f5e13fe06faf8e043">stridedCopyFromBlock</a>(</div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span>        <span class="keyword">const</span> ValueType1 *             copyFromVecBlock,</div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span>        ValueType2 *                   copyToVec,</div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *copyFromVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span> </div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno">  468</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae81ecddd6a8a9df62283a11a548ab8e6">  470</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae81ecddd6a8a9df62283a11a548ab8e6">stridedCopyToBlockConstantStride</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSizeTo,</div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span>                                       <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSizeFrom,</div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span>                                       <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numBlocks,</div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>                                       <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> startingId,</div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span>                                       <span class="keyword">const</span> ValueType1 *     copyFromVec,</div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span>                                       ValueType2 *           copyToVec);</div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span> </div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span> </div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aeb37641a405cfb850658204f3706c33d">  480</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aeb37641a405cfb850658204f3706c33d">stridedCopyConstantStride</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSize,</div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> strideTo,</div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> strideFrom,</div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numBlocks,</div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> startingToId,</div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno">  485</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> startingFromId,</div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno">  486</span>                                <span class="keyword">const</span> ValueType1 *     copyFromVec,</div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span>                                ValueType2 *           copyToVec);</div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span> </div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno">  489</span> </div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno">  491</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a9714f4fec3365cf4448895d0df17ba39">  492</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a9714f4fec3365cf4448895d0df17ba39">stridedCopyFromBlockConstantStride</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSizeTo,</div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span>                                         <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSizeFrom,</div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span>                                         <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numBlocks,</div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span>                                         <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> startingId,</div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span>                                         <span class="keyword">const</span> ValueType1 *     copyFromVec,</div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span>                                         ValueType2 *           copyToVec);</div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno">  498</span> </div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a001bb5b32ff6ea27a64fa2e884a0b2c0">  501</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a001bb5b32ff6ea27a64fa2e884a0b2c0">axpby</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno">  502</span>            <span class="keyword">const</span> ValueType2   alpha,</div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno">  503</span>            <span class="keyword">const</span> ValueType1 * x,</div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno">  504</span>            <span class="keyword">const</span> ValueType2   beta,</div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno">  505</span>            ValueType1 *       y) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno">  506</span> </div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aabb2fbf74b5650f72728675b8335e7ac">  509</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aabb2fbf74b5650f72728675b8335e7ac">axpyStridedBlockAtomicAdd</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> contiguousBlockSize,</div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numContiguousBlocks,</div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span>                                <span class="keyword">const</span> ValueType *      addFromVec,</div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno">  512</span>                                ValueType *            addToVec,</div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a></div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno">  514</span>                                  *addToVecStartingContiguousBlockIds) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span> </div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a8b1efa28fd5d35be4337bc9b400a93e2">  518</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a8b1efa28fd5d35be4337bc9b400a93e2">axpyStridedBlockAtomicAdd</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> contiguousBlockSize,</div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numContiguousBlocks,</div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno">  520</span>                                <span class="keyword">const</span> ValueType1       a,</div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno">  521</span>                                <span class="keyword">const</span> ValueType1 *     s,</div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span>                                <span class="keyword">const</span> ValueType2 *     addFromVec,</div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span>                                ValueType2 *           addToVec,</div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a></div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span>                                  *addToVecStartingContiguousBlockIds) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno">  526</span> </div>
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno">  527</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00528" name="l00528"></a><span class="lineno">  528</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00529" name="l00529"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a470fcd5d521b497846e7add1803c25d2">  529</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a470fcd5d521b497846e7add1803c25d2">stridedBlockScale</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> contiguousBlockSize,</div>
+<div class="line"><a id="l00530" name="l00530"></a><span class="lineno">  530</span>                        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numContiguousBlocks,</div>
+<div class="line"><a id="l00531" name="l00531"></a><span class="lineno">  531</span>                        <span class="keyword">const</span> ValueType1       a,</div>
+<div class="line"><a id="l00532" name="l00532"></a><span class="lineno">  532</span>                        <span class="keyword">const</span> ValueType1 *     s,</div>
+<div class="line"><a id="l00533" name="l00533"></a><span class="lineno">  533</span>                        ValueType2 *           x);</div>
+<div class="line"><a id="l00534" name="l00534"></a><span class="lineno">  534</span> </div>
+<div class="line"><a id="l00535" name="l00535"></a><span class="lineno">  535</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00536" name="l00536"></a><span class="lineno">  536</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00537" name="l00537"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab2af86eb85f5738fd3648f4b577f3a3f">  537</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab2af86eb85f5738fd3648f4b577f3a3f">stridedBlockScaleCopy</a>(</div>
+<div class="line"><a id="l00538" name="l00538"></a><span class="lineno">  538</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l00539" name="l00539"></a><span class="lineno">  539</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l00540" name="l00540"></a><span class="lineno">  540</span>        <span class="keyword">const</span> ValueType1               a,</div>
+<div class="line"><a id="l00541" name="l00541"></a><span class="lineno">  541</span>        <span class="keyword">const</span> ValueType1 *             s,</div>
+<div class="line"><a id="l00542" name="l00542"></a><span class="lineno">  542</span>        <span class="keyword">const</span> ValueType2 *             copyFromVec,</div>
+<div class="line"><a id="l00543" name="l00543"></a><span class="lineno">  543</span>        ValueType2 *                   copyToVecBlock,</div>
+<div class="line"><a id="l00544" name="l00544"></a><span class="lineno">  544</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *copyFromVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l00545" name="l00545"></a><span class="lineno">  545</span> </div>
+<div class="line"><a id="l00546" name="l00546"></a><span class="lineno">  546</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00547" name="l00547"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a5b52d14c34a928dc597f25ee92cb4f42">  547</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a5b52d14c34a928dc597f25ee92cb4f42">add</a>(<span class="keywordtype">double</span> *               y,</div>
+<div class="line"><a id="l00548" name="l00548"></a><span class="lineno">  548</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *         x,</div>
+<div class="line"><a id="l00549" name="l00549"></a><span class="lineno">  549</span>          <span class="keyword">const</span> <span class="keywordtype">double</span>           alpha,</div>
+<div class="line"><a id="l00550" name="l00550"></a><span class="lineno">  550</span>          <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> size);</div>
+<div class="line"><a id="l00551" name="l00551"></a><span class="lineno">  551</span> </div>
+<div class="line"><a id="l00552" name="l00552"></a><span class="lineno">  552</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00553" name="l00553"></a><span class="lineno">  553</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00554" name="l00554"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aec239aa3014c3d36113e399632af8d13">  554</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aec239aa3014c3d36113e399632af8d13">sadd</a>(ValueType *            y,</div>
+<div class="line"><a id="l00555" name="l00555"></a><span class="lineno">  555</span>           ValueType *            x,</div>
+<div class="line"><a id="l00556" name="l00556"></a><span class="lineno">  556</span>           <span class="keyword">const</span> ValueType        beta,</div>
+<div class="line"><a id="l00557" name="l00557"></a><span class="lineno">  557</span>           <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> size);</div>
+<div class="line"><a id="l00558" name="l00558"></a><span class="lineno">  558</span> </div>
+<div class="line"><a id="l00559" name="l00559"></a><span class="lineno">  559</span>    <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00560" name="l00560"></a><span class="lineno">  560</span>    };</div>
+</div>
+<div class="line"><a id="l00561" name="l00561"></a><span class="lineno">  561</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00562" name="l00562"></a><span class="lineno">  562</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="line"><a id="l00563" name="l00563"></a><span class="lineno">  563</span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">BLASWrapper</a>&lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00564" name="l00564"></a><span class="lineno">  564</span>    {</div>
+<div class="line"><a id="l00565" name="l00565"></a><span class="lineno">  565</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00566" name="l00566"></a><span class="lineno">  566</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">BLASWrapper</a>();</div>
+<div class="line"><a id="l00567" name="l00567"></a><span class="lineno">  567</span>      <span class="comment">// Real-Single Precision GEMM</span></div>
+<div class="line"><a id="l00568" name="l00568"></a><span class="lineno">  568</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00569" name="l00569"></a><span class="lineno">  569</span>      <a class="code hl_function" href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00570" name="l00570"></a><span class="lineno">  570</span>            <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00571" name="l00571"></a><span class="lineno">  571</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00572" name="l00572"></a><span class="lineno">  572</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00573" name="l00573"></a><span class="lineno">  573</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00574" name="l00574"></a><span class="lineno">  574</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      alpha,</div>
+<div class="line"><a id="l00575" name="l00575"></a><span class="lineno">  575</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      A,</div>
+<div class="line"><a id="l00576" name="l00576"></a><span class="lineno">  576</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00577" name="l00577"></a><span class="lineno">  577</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      B,</div>
+<div class="line"><a id="l00578" name="l00578"></a><span class="lineno">  578</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00579" name="l00579"></a><span class="lineno">  579</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      beta,</div>
+<div class="line"><a id="l00580" name="l00580"></a><span class="lineno">  580</span>            <span class="keywordtype">float</span> *            C,</div>
+<div class="line"><a id="l00581" name="l00581"></a><span class="lineno">  581</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00582" name="l00582"></a><span class="lineno">  582</span>      <span class="comment">// Complex-Single Precision GEMM</span></div>
+<div class="line"><a id="l00583" name="l00583"></a><span class="lineno">  583</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00584" name="l00584"></a><span class="lineno">  584</span>      <a class="code hl_function" href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                 transA,</div>
+<div class="line"><a id="l00585" name="l00585"></a><span class="lineno">  585</span>            <span class="keyword">const</span> <span class="keywordtype">char</span>                 transB,</div>
+<div class="line"><a id="l00586" name="l00586"></a><span class="lineno">  586</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         m,</div>
+<div class="line"><a id="l00587" name="l00587"></a><span class="lineno">  587</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00588" name="l00588"></a><span class="lineno">  588</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         k,</div>
+<div class="line"><a id="l00589" name="l00589"></a><span class="lineno">  589</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00590" name="l00590"></a><span class="lineno">  590</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00591" name="l00591"></a><span class="lineno">  591</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         lda,</div>
+<div class="line"><a id="l00592" name="l00592"></a><span class="lineno">  592</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *B,</div>
+<div class="line"><a id="l00593" name="l00593"></a><span class="lineno">  593</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldb,</div>
+<div class="line"><a id="l00594" name="l00594"></a><span class="lineno">  594</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00595" name="l00595"></a><span class="lineno">  595</span>            std::complex&lt;float&gt; *      C,</div>
+<div class="line"><a id="l00596" name="l00596"></a><span class="lineno">  596</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldc) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00597" name="l00597"></a><span class="lineno">  597</span> </div>
+<div class="line"><a id="l00598" name="l00598"></a><span class="lineno">  598</span>      <span class="comment">// Real-double precison GEMM</span></div>
+<div class="line"><a id="l00599" name="l00599"></a><span class="lineno">  599</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00600" name="l00600"></a><span class="lineno">  600</span>      <a class="code hl_function" href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00601" name="l00601"></a><span class="lineno">  601</span>            <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00602" name="l00602"></a><span class="lineno">  602</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00603" name="l00603"></a><span class="lineno">  603</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00604" name="l00604"></a><span class="lineno">  604</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00605" name="l00605"></a><span class="lineno">  605</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00606" name="l00606"></a><span class="lineno">  606</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     A,</div>
+<div class="line"><a id="l00607" name="l00607"></a><span class="lineno">  607</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00608" name="l00608"></a><span class="lineno">  608</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     B,</div>
+<div class="line"><a id="l00609" name="l00609"></a><span class="lineno">  609</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00610" name="l00610"></a><span class="lineno">  610</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00611" name="l00611"></a><span class="lineno">  611</span>            <span class="keywordtype">double</span> *           C,</div>
+<div class="line"><a id="l00612" name="l00612"></a><span class="lineno">  612</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00613" name="l00613"></a><span class="lineno">  613</span> </div>
+<div class="line"><a id="l00614" name="l00614"></a><span class="lineno">  614</span> </div>
+<div class="line"><a id="l00615" name="l00615"></a><span class="lineno">  615</span>      <span class="comment">// Complex-double precision GEMM</span></div>
+<div class="line"><a id="l00616" name="l00616"></a><span class="lineno">  616</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00617" name="l00617"></a><span class="lineno">  617</span>      <a class="code hl_function" href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>                  transA,</div>
+<div class="line"><a id="l00618" name="l00618"></a><span class="lineno">  618</span>            <span class="keyword">const</span> <span class="keywordtype">char</span>                  transB,</div>
+<div class="line"><a id="l00619" name="l00619"></a><span class="lineno">  619</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          m,</div>
+<div class="line"><a id="l00620" name="l00620"></a><span class="lineno">  620</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00621" name="l00621"></a><span class="lineno">  621</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          k,</div>
+<div class="line"><a id="l00622" name="l00622"></a><span class="lineno">  622</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00623" name="l00623"></a><span class="lineno">  623</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00624" name="l00624"></a><span class="lineno">  624</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          lda,</div>
+<div class="line"><a id="l00625" name="l00625"></a><span class="lineno">  625</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *B,</div>
+<div class="line"><a id="l00626" name="l00626"></a><span class="lineno">  626</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldb,</div>
+<div class="line"><a id="l00627" name="l00627"></a><span class="lineno">  627</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00628" name="l00628"></a><span class="lineno">  628</span>            std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00629" name="l00629"></a><span class="lineno">  629</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldc) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00630" name="l00630"></a><span class="lineno">  630</span> </div>
+<div class="line"><a id="l00631" name="l00631"></a><span class="lineno">  631</span> </div>
+<div class="line"><a id="l00632" name="l00632"></a><span class="lineno">  632</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00633" name="l00633"></a><span class="lineno">  633</span>      xgemv(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00634" name="l00634"></a><span class="lineno">  634</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00635" name="l00635"></a><span class="lineno">  635</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00636" name="l00636"></a><span class="lineno">  636</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00637" name="l00637"></a><span class="lineno">  637</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     A,</div>
+<div class="line"><a id="l00638" name="l00638"></a><span class="lineno">  638</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00639" name="l00639"></a><span class="lineno">  639</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00640" name="l00640"></a><span class="lineno">  640</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00641" name="l00641"></a><span class="lineno">  641</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00642" name="l00642"></a><span class="lineno">  642</span>            <span class="keywordtype">double</span> *           y,</div>
+<div class="line"><a id="l00643" name="l00643"></a><span class="lineno">  643</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00644" name="l00644"></a><span class="lineno">  644</span> </div>
+<div class="line"><a id="l00645" name="l00645"></a><span class="lineno">  645</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00646" name="l00646"></a><span class="lineno">  646</span>      xgemv(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00647" name="l00647"></a><span class="lineno">  647</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00648" name="l00648"></a><span class="lineno">  648</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00649" name="l00649"></a><span class="lineno">  649</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      alpha,</div>
+<div class="line"><a id="l00650" name="l00650"></a><span class="lineno">  650</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      A,</div>
+<div class="line"><a id="l00651" name="l00651"></a><span class="lineno">  651</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00652" name="l00652"></a><span class="lineno">  652</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      x,</div>
+<div class="line"><a id="l00653" name="l00653"></a><span class="lineno">  653</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00654" name="l00654"></a><span class="lineno">  654</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      beta,</div>
+<div class="line"><a id="l00655" name="l00655"></a><span class="lineno">  655</span>            <span class="keywordtype">float</span> *            y,</div>
+<div class="line"><a id="l00656" name="l00656"></a><span class="lineno">  656</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00657" name="l00657"></a><span class="lineno">  657</span> </div>
+<div class="line"><a id="l00658" name="l00658"></a><span class="lineno">  658</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00659" name="l00659"></a><span class="lineno">  659</span>      xgemv(<span class="keyword">const</span> <span class="keywordtype">char</span>                  transA,</div>
+<div class="line"><a id="l00660" name="l00660"></a><span class="lineno">  660</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          m,</div>
+<div class="line"><a id="l00661" name="l00661"></a><span class="lineno">  661</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00662" name="l00662"></a><span class="lineno">  662</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00663" name="l00663"></a><span class="lineno">  663</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00664" name="l00664"></a><span class="lineno">  664</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          lda,</div>
+<div class="line"><a id="l00665" name="l00665"></a><span class="lineno">  665</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00666" name="l00666"></a><span class="lineno">  666</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incx,</div>
+<div class="line"><a id="l00667" name="l00667"></a><span class="lineno">  667</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00668" name="l00668"></a><span class="lineno">  668</span>            std::complex&lt;double&gt; *      y,</div>
+<div class="line"><a id="l00669" name="l00669"></a><span class="lineno">  669</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00670" name="l00670"></a><span class="lineno">  670</span> </div>
+<div class="line"><a id="l00671" name="l00671"></a><span class="lineno">  671</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00672" name="l00672"></a><span class="lineno">  672</span>      xgemv(<span class="keyword">const</span> <span class="keywordtype">char</span>                 transA,</div>
+<div class="line"><a id="l00673" name="l00673"></a><span class="lineno">  673</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         m,</div>
+<div class="line"><a id="l00674" name="l00674"></a><span class="lineno">  674</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00675" name="l00675"></a><span class="lineno">  675</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00676" name="l00676"></a><span class="lineno">  676</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00677" name="l00677"></a><span class="lineno">  677</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         lda,</div>
+<div class="line"><a id="l00678" name="l00678"></a><span class="lineno">  678</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *x,</div>
+<div class="line"><a id="l00679" name="l00679"></a><span class="lineno">  679</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         incx,</div>
+<div class="line"><a id="l00680" name="l00680"></a><span class="lineno">  680</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00681" name="l00681"></a><span class="lineno">  681</span>            std::complex&lt;float&gt; *      y,</div>
+<div class="line"><a id="l00682" name="l00682"></a><span class="lineno">  682</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00683" name="l00683"></a><span class="lineno">  683</span> </div>
+<div class="line"><a id="l00684" name="l00684"></a><span class="lineno">  684</span> </div>
+<div class="line"><a id="l00685" name="l00685"></a><span class="lineno">  685</span> </div>
+<div class="line"><a id="l00686" name="l00686"></a><span class="lineno">  686</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00687" name="l00687"></a><span class="lineno">  687</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00688" name="l00688"></a><span class="lineno">  688</span>      <a class="code hl_function" href="namespacedftfe.html#a28ef5d3da7aac5f881ec00d1a40d5614">xscal</a>(ValueType1 *           x,</div>
+<div class="line"><a id="l00689" name="l00689"></a><span class="lineno">  689</span>            <span class="keyword">const</span> ValueType2       alpha,</div>
+<div class="line"><a id="l00690" name="l00690"></a><span class="lineno">  690</span>            <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> n) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00691" name="l00691"></a><span class="lineno">  691</span> </div>
+<div class="line"><a id="l00692" name="l00692"></a><span class="lineno">  692</span> </div>
+<div class="line"><a id="l00693" name="l00693"></a><span class="lineno">  693</span> </div>
+<div class="line"><a id="l00694" name="l00694"></a><span class="lineno">  694</span>      <span class="comment">// Real double Norm2</span></div>
+<div class="line"><a id="l00695" name="l00695"></a><span class="lineno">  695</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00696" name="l00696"></a><span class="lineno">  696</span>      xnrm2(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00697" name="l00697"></a><span class="lineno">  697</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00698" name="l00698"></a><span class="lineno">  698</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00699" name="l00699"></a><span class="lineno">  699</span>            <span class="keyword">const</span> MPI_Comm &amp;   mpi_communicator,</div>
+<div class="line"><a id="l00700" name="l00700"></a><span class="lineno">  700</span>            <span class="keywordtype">double</span> *           result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00701" name="l00701"></a><span class="lineno">  701</span> </div>
+<div class="line"><a id="l00702" name="l00702"></a><span class="lineno">  702</span> </div>
+<div class="line"><a id="l00703" name="l00703"></a><span class="lineno">  703</span>      <span class="comment">// Complex double Norm2</span></div>
+<div class="line"><a id="l00704" name="l00704"></a><span class="lineno">  704</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00705" name="l00705"></a><span class="lineno">  705</span>      xnrm2(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00706" name="l00706"></a><span class="lineno">  706</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00707" name="l00707"></a><span class="lineno">  707</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incx,</div>
+<div class="line"><a id="l00708" name="l00708"></a><span class="lineno">  708</span>            <span class="keyword">const</span> MPI_Comm &amp;            mpi_communicator,</div>
+<div class="line"><a id="l00709" name="l00709"></a><span class="lineno">  709</span>            <span class="keywordtype">double</span> *                    result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00710" name="l00710"></a><span class="lineno">  710</span> </div>
+<div class="line"><a id="l00711" name="l00711"></a><span class="lineno">  711</span>      <span class="comment">// Real dot product</span></div>
+<div class="line"><a id="l00712" name="l00712"></a><span class="lineno">  712</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00713" name="l00713"></a><span class="lineno">  713</span>      xdot(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00714" name="l00714"></a><span class="lineno">  714</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     X,</div>
+<div class="line"><a id="l00715" name="l00715"></a><span class="lineno">  715</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCX,</div>
+<div class="line"><a id="l00716" name="l00716"></a><span class="lineno">  716</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     Y,</div>
+<div class="line"><a id="l00717" name="l00717"></a><span class="lineno">  717</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCY,</div>
+<div class="line"><a id="l00718" name="l00718"></a><span class="lineno">  718</span>           <span class="keywordtype">double</span> *           result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00719" name="l00719"></a><span class="lineno">  719</span> </div>
+<div class="line"><a id="l00720" name="l00720"></a><span class="lineno">  720</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00721" name="l00721"></a><span class="lineno">  721</span>      <span class="comment">// Real dot product</span></div>
+<div class="line"><a id="l00722" name="l00722"></a><span class="lineno">  722</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00723" name="l00723"></a><span class="lineno">  723</span>      xdot(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00724" name="l00724"></a><span class="lineno">  724</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     X,</div>
+<div class="line"><a id="l00725" name="l00725"></a><span class="lineno">  725</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCX,</div>
+<div class="line"><a id="l00726" name="l00726"></a><span class="lineno">  726</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     Y,</div>
+<div class="line"><a id="l00727" name="l00727"></a><span class="lineno">  727</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCY,</div>
+<div class="line"><a id="l00728" name="l00728"></a><span class="lineno">  728</span>           <span class="keyword">const</span> MPI_Comm &amp;   mpi_communicator,</div>
+<div class="line"><a id="l00729" name="l00729"></a><span class="lineno">  729</span>           <span class="keywordtype">double</span> *           result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00730" name="l00730"></a><span class="lineno">  730</span> </div>
+<div class="line"><a id="l00731" name="l00731"></a><span class="lineno">  731</span>      <span class="comment">// Complex dot product</span></div>
+<div class="line"><a id="l00732" name="l00732"></a><span class="lineno">  732</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00733" name="l00733"></a><span class="lineno">  733</span>      xdot(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          N,</div>
+<div class="line"><a id="l00734" name="l00734"></a><span class="lineno">  734</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *X,</div>
+<div class="line"><a id="l00735" name="l00735"></a><span class="lineno">  735</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          INCX,</div>
+<div class="line"><a id="l00736" name="l00736"></a><span class="lineno">  736</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *Y,</div>
+<div class="line"><a id="l00737" name="l00737"></a><span class="lineno">  737</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          INCY,</div>
+<div class="line"><a id="l00738" name="l00738"></a><span class="lineno">  738</span>           std::complex&lt;double&gt; *      result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00739" name="l00739"></a><span class="lineno">  739</span> </div>
+<div class="line"><a id="l00740" name="l00740"></a><span class="lineno">  740</span>      <span class="comment">// Complex dot product</span></div>
+<div class="line"><a id="l00741" name="l00741"></a><span class="lineno">  741</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00742" name="l00742"></a><span class="lineno">  742</span>      xdot(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          N,</div>
+<div class="line"><a id="l00743" name="l00743"></a><span class="lineno">  743</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *X,</div>
+<div class="line"><a id="l00744" name="l00744"></a><span class="lineno">  744</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          INCX,</div>
+<div class="line"><a id="l00745" name="l00745"></a><span class="lineno">  745</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *Y,</div>
+<div class="line"><a id="l00746" name="l00746"></a><span class="lineno">  746</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          INCY,</div>
+<div class="line"><a id="l00747" name="l00747"></a><span class="lineno">  747</span>           <span class="keyword">const</span> MPI_Comm &amp;            mpi_communicator,</div>
+<div class="line"><a id="l00748" name="l00748"></a><span class="lineno">  748</span>           std::complex&lt;double&gt; *      result) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00749" name="l00749"></a><span class="lineno">  749</span> </div>
+<div class="line"><a id="l00750" name="l00750"></a><span class="lineno">  750</span>      <span class="comment">// Real double Ax+y</span></div>
+<div class="line"><a id="l00751" name="l00751"></a><span class="lineno">  751</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00752" name="l00752"></a><span class="lineno">  752</span>      xaxpy(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00753" name="l00753"></a><span class="lineno">  753</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00754" name="l00754"></a><span class="lineno">  754</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00755" name="l00755"></a><span class="lineno">  755</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00756" name="l00756"></a><span class="lineno">  756</span>            <span class="keywordtype">double</span> *           y,</div>
+<div class="line"><a id="l00757" name="l00757"></a><span class="lineno">  757</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00758" name="l00758"></a><span class="lineno">  758</span> </div>
+<div class="line"><a id="l00759" name="l00759"></a><span class="lineno">  759</span>      <span class="comment">// Complex double Ax+y</span></div>
+<div class="line"><a id="l00760" name="l00760"></a><span class="lineno">  760</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00761" name="l00761"></a><span class="lineno">  761</span>      xaxpy(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00762" name="l00762"></a><span class="lineno">  762</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00763" name="l00763"></a><span class="lineno">  763</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00764" name="l00764"></a><span class="lineno">  764</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incx,</div>
+<div class="line"><a id="l00765" name="l00765"></a><span class="lineno">  765</span>            std::complex&lt;double&gt; *      y,</div>
+<div class="line"><a id="l00766" name="l00766"></a><span class="lineno">  766</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00767" name="l00767"></a><span class="lineno">  767</span> </div>
+<div class="line"><a id="l00768" name="l00768"></a><span class="lineno">  768</span>      <span class="comment">// Real copy of double data</span></div>
+<div class="line"><a id="l00769" name="l00769"></a><span class="lineno">  769</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00770" name="l00770"></a><span class="lineno">  770</span>      <a class="code hl_function" href="namespacedftfe.html#a0d322b954a8fb2c1281080253b7a82d2">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00771" name="l00771"></a><span class="lineno">  771</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00772" name="l00772"></a><span class="lineno">  772</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00773" name="l00773"></a><span class="lineno">  773</span>            <span class="keywordtype">double</span> *           y,</div>
+<div class="line"><a id="l00774" name="l00774"></a><span class="lineno">  774</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00775" name="l00775"></a><span class="lineno">  775</span> </div>
+<div class="line"><a id="l00776" name="l00776"></a><span class="lineno">  776</span>      <span class="comment">// Complex double copy of data</span></div>
+<div class="line"><a id="l00777" name="l00777"></a><span class="lineno">  777</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00778" name="l00778"></a><span class="lineno">  778</span>      <a class="code hl_function" href="namespacedftfe.html#a0d322b954a8fb2c1281080253b7a82d2">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00779" name="l00779"></a><span class="lineno">  779</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00780" name="l00780"></a><span class="lineno">  780</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incx,</div>
+<div class="line"><a id="l00781" name="l00781"></a><span class="lineno">  781</span>            std::complex&lt;double&gt; *      y,</div>
+<div class="line"><a id="l00782" name="l00782"></a><span class="lineno">  782</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00783" name="l00783"></a><span class="lineno">  783</span> </div>
+<div class="line"><a id="l00784" name="l00784"></a><span class="lineno">  784</span>      <span class="comment">// Real copy of float data</span></div>
+<div class="line"><a id="l00785" name="l00785"></a><span class="lineno">  785</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00786" name="l00786"></a><span class="lineno">  786</span>      <a class="code hl_function" href="namespacedftfe.html#a0d322b954a8fb2c1281080253b7a82d2">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00787" name="l00787"></a><span class="lineno">  787</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *      x,</div>
+<div class="line"><a id="l00788" name="l00788"></a><span class="lineno">  788</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incx,</div>
+<div class="line"><a id="l00789" name="l00789"></a><span class="lineno">  789</span>            <span class="keywordtype">float</span> *            y,</div>
+<div class="line"><a id="l00790" name="l00790"></a><span class="lineno">  790</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00791" name="l00791"></a><span class="lineno">  791</span> </div>
+<div class="line"><a id="l00792" name="l00792"></a><span class="lineno">  792</span>      <span class="comment">// Complex float copy of data</span></div>
+<div class="line"><a id="l00793" name="l00793"></a><span class="lineno">  793</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00794" name="l00794"></a><span class="lineno">  794</span>      <a class="code hl_function" href="namespacedftfe.html#a0d322b954a8fb2c1281080253b7a82d2">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00795" name="l00795"></a><span class="lineno">  795</span>            <span class="keyword">const</span> std::complex&lt;float&gt; *x,</div>
+<div class="line"><a id="l00796" name="l00796"></a><span class="lineno">  796</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         incx,</div>
+<div class="line"><a id="l00797" name="l00797"></a><span class="lineno">  797</span>            std::complex&lt;float&gt; *      y,</div>
+<div class="line"><a id="l00798" name="l00798"></a><span class="lineno">  798</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         incy) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00799" name="l00799"></a><span class="lineno">  799</span> </div>
+<div class="line"><a id="l00800" name="l00800"></a><span class="lineno">  800</span>      <span class="comment">// Real double symmetric matrix-vector product</span></div>
+<div class="line"><a id="l00801" name="l00801"></a><span class="lineno">  801</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00802" name="l00802"></a><span class="lineno">  802</span>      xsymv(<span class="keyword">const</span> <span class="keywordtype">char</span>         UPLO,</div>
+<div class="line"><a id="l00803" name="l00803"></a><span class="lineno">  803</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00804" name="l00804"></a><span class="lineno">  804</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00805" name="l00805"></a><span class="lineno">  805</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     A,</div>
+<div class="line"><a id="l00806" name="l00806"></a><span class="lineno">  806</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
+<div class="line"><a id="l00807" name="l00807"></a><span class="lineno">  807</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     X,</div>
+<div class="line"><a id="l00808" name="l00808"></a><span class="lineno">  808</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCX,</div>
+<div class="line"><a id="l00809" name="l00809"></a><span class="lineno">  809</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00810" name="l00810"></a><span class="lineno">  810</span>            <span class="keywordtype">double</span> *           C,</div>
+<div class="line"><a id="l00811" name="l00811"></a><span class="lineno">  811</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> INCY) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00812" name="l00812"></a><span class="lineno">  812</span> </div>
+<div class="line"><a id="l00813" name="l00813"></a><span class="lineno">  813</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00814" name="l00814"></a><span class="lineno">  814</span>      xgemmBatched(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00815" name="l00815"></a><span class="lineno">  815</span>                   <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00816" name="l00816"></a><span class="lineno">  816</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00817" name="l00817"></a><span class="lineno">  817</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00818" name="l00818"></a><span class="lineno">  818</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00819" name="l00819"></a><span class="lineno">  819</span>                   <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00820" name="l00820"></a><span class="lineno">  820</span>                   <span class="keyword">const</span> <span class="keywordtype">double</span> *     A[],</div>
+<div class="line"><a id="l00821" name="l00821"></a><span class="lineno">  821</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00822" name="l00822"></a><span class="lineno">  822</span>                   <span class="keyword">const</span> <span class="keywordtype">double</span> *     B[],</div>
+<div class="line"><a id="l00823" name="l00823"></a><span class="lineno">  823</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00824" name="l00824"></a><span class="lineno">  824</span>                   <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00825" name="l00825"></a><span class="lineno">  825</span>                   <span class="keywordtype">double</span> *           C[],</div>
+<div class="line"><a id="l00826" name="l00826"></a><span class="lineno">  826</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc,</div>
+<div class="line"><a id="l00827" name="l00827"></a><span class="lineno">  827</span>                   <span class="keyword">const</span> <span class="keywordtype">int</span>          batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00828" name="l00828"></a><span class="lineno">  828</span> </div>
+<div class="line"><a id="l00829" name="l00829"></a><span class="lineno">  829</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00830" name="l00830"></a><span class="lineno">  830</span>      xgemmBatched(<span class="keyword">const</span> <span class="keywordtype">char</span>                  transA,</div>
+<div class="line"><a id="l00831" name="l00831"></a><span class="lineno">  831</span>                   <span class="keyword">const</span> <span class="keywordtype">char</span>                  transB,</div>
+<div class="line"><a id="l00832" name="l00832"></a><span class="lineno">  832</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          m,</div>
+<div class="line"><a id="l00833" name="l00833"></a><span class="lineno">  833</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00834" name="l00834"></a><span class="lineno">  834</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          k,</div>
+<div class="line"><a id="l00835" name="l00835"></a><span class="lineno">  835</span>                   <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00836" name="l00836"></a><span class="lineno">  836</span>                   <span class="keyword">const</span> std::complex&lt;double&gt; *A[],</div>
+<div class="line"><a id="l00837" name="l00837"></a><span class="lineno">  837</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          lda,</div>
+<div class="line"><a id="l00838" name="l00838"></a><span class="lineno">  838</span>                   <span class="keyword">const</span> std::complex&lt;double&gt; *B[],</div>
+<div class="line"><a id="l00839" name="l00839"></a><span class="lineno">  839</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldb,</div>
+<div class="line"><a id="l00840" name="l00840"></a><span class="lineno">  840</span>                   <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00841" name="l00841"></a><span class="lineno">  841</span>                   std::complex&lt;double&gt; *      C[],</div>
+<div class="line"><a id="l00842" name="l00842"></a><span class="lineno">  842</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldc,</div>
+<div class="line"><a id="l00843" name="l00843"></a><span class="lineno">  843</span>                   <span class="keyword">const</span> <span class="keywordtype">int</span>                   batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00844" name="l00844"></a><span class="lineno">  844</span> </div>
+<div class="line"><a id="l00845" name="l00845"></a><span class="lineno">  845</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00846" name="l00846"></a><span class="lineno">  846</span>      xgemmBatched(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00847" name="l00847"></a><span class="lineno">  847</span>                   <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00848" name="l00848"></a><span class="lineno">  848</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00849" name="l00849"></a><span class="lineno">  849</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00850" name="l00850"></a><span class="lineno">  850</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00851" name="l00851"></a><span class="lineno">  851</span>                   <span class="keyword">const</span> <span class="keywordtype">float</span> *      alpha,</div>
+<div class="line"><a id="l00852" name="l00852"></a><span class="lineno">  852</span>                   <span class="keyword">const</span> <span class="keywordtype">float</span> *      A[],</div>
+<div class="line"><a id="l00853" name="l00853"></a><span class="lineno">  853</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00854" name="l00854"></a><span class="lineno">  854</span>                   <span class="keyword">const</span> <span class="keywordtype">float</span> *      B[],</div>
+<div class="line"><a id="l00855" name="l00855"></a><span class="lineno">  855</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00856" name="l00856"></a><span class="lineno">  856</span>                   <span class="keyword">const</span> <span class="keywordtype">float</span> *      beta,</div>
+<div class="line"><a id="l00857" name="l00857"></a><span class="lineno">  857</span>                   <span class="keywordtype">float</span> *            C[],</div>
+<div class="line"><a id="l00858" name="l00858"></a><span class="lineno">  858</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc,</div>
+<div class="line"><a id="l00859" name="l00859"></a><span class="lineno">  859</span>                   <span class="keyword">const</span> <span class="keywordtype">int</span>          batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00860" name="l00860"></a><span class="lineno">  860</span> </div>
+<div class="line"><a id="l00861" name="l00861"></a><span class="lineno">  861</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00862" name="l00862"></a><span class="lineno">  862</span>      xgemmBatched(<span class="keyword">const</span> <span class="keywordtype">char</span>                 transA,</div>
+<div class="line"><a id="l00863" name="l00863"></a><span class="lineno">  863</span>                   <span class="keyword">const</span> <span class="keywordtype">char</span>                 transB,</div>
+<div class="line"><a id="l00864" name="l00864"></a><span class="lineno">  864</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         m,</div>
+<div class="line"><a id="l00865" name="l00865"></a><span class="lineno">  865</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00866" name="l00866"></a><span class="lineno">  866</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         k,</div>
+<div class="line"><a id="l00867" name="l00867"></a><span class="lineno">  867</span>                   <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00868" name="l00868"></a><span class="lineno">  868</span>                   <span class="keyword">const</span> std::complex&lt;float&gt; *A[],</div>
+<div class="line"><a id="l00869" name="l00869"></a><span class="lineno">  869</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         lda,</div>
+<div class="line"><a id="l00870" name="l00870"></a><span class="lineno">  870</span>                   <span class="keyword">const</span> std::complex&lt;float&gt; *B[],</div>
+<div class="line"><a id="l00871" name="l00871"></a><span class="lineno">  871</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldb,</div>
+<div class="line"><a id="l00872" name="l00872"></a><span class="lineno">  872</span>                   <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00873" name="l00873"></a><span class="lineno">  873</span>                   std::complex&lt;float&gt; *      C[],</div>
+<div class="line"><a id="l00874" name="l00874"></a><span class="lineno">  874</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldc,</div>
+<div class="line"><a id="l00875" name="l00875"></a><span class="lineno">  875</span>                   <span class="keyword">const</span> <span class="keywordtype">int</span>                  batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00876" name="l00876"></a><span class="lineno">  876</span> </div>
+<div class="line"><a id="l00877" name="l00877"></a><span class="lineno">  877</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00878" name="l00878"></a><span class="lineno">  878</span>      xgemmStridedBatched(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00879" name="l00879"></a><span class="lineno">  879</span>                          <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00880" name="l00880"></a><span class="lineno">  880</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00881" name="l00881"></a><span class="lineno">  881</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00882" name="l00882"></a><span class="lineno">  882</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00883" name="l00883"></a><span class="lineno">  883</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00884" name="l00884"></a><span class="lineno">  884</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> *     A,</div>
+<div class="line"><a id="l00885" name="l00885"></a><span class="lineno">  885</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00886" name="l00886"></a><span class="lineno">  886</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideA,</div>
+<div class="line"><a id="l00887" name="l00887"></a><span class="lineno">  887</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> *     B,</div>
+<div class="line"><a id="l00888" name="l00888"></a><span class="lineno">  888</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00889" name="l00889"></a><span class="lineno">  889</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideB,</div>
+<div class="line"><a id="l00890" name="l00890"></a><span class="lineno">  890</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> *     beta,</div>
+<div class="line"><a id="l00891" name="l00891"></a><span class="lineno">  891</span>                          <span class="keywordtype">double</span> *           C,</div>
+<div class="line"><a id="l00892" name="l00892"></a><span class="lineno">  892</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc,</div>
+<div class="line"><a id="l00893" name="l00893"></a><span class="lineno">  893</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideC,</div>
+<div class="line"><a id="l00894" name="l00894"></a><span class="lineno">  894</span>                          <span class="keyword">const</span> <span class="keywordtype">int</span>          batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00895" name="l00895"></a><span class="lineno">  895</span> </div>
+<div class="line"><a id="l00896" name="l00896"></a><span class="lineno">  896</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00897" name="l00897"></a><span class="lineno">  897</span>      xgemmStridedBatched(<span class="keyword">const</span> <span class="keywordtype">char</span>                  transA,</div>
+<div class="line"><a id="l00898" name="l00898"></a><span class="lineno">  898</span>                          <span class="keyword">const</span> <span class="keywordtype">char</span>                  transB,</div>
+<div class="line"><a id="l00899" name="l00899"></a><span class="lineno">  899</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          m,</div>
+<div class="line"><a id="l00900" name="l00900"></a><span class="lineno">  900</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          n,</div>
+<div class="line"><a id="l00901" name="l00901"></a><span class="lineno">  901</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          k,</div>
+<div class="line"><a id="l00902" name="l00902"></a><span class="lineno">  902</span>                          <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00903" name="l00903"></a><span class="lineno">  903</span>                          <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00904" name="l00904"></a><span class="lineno">  904</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          lda,</div>
+<div class="line"><a id="l00905" name="l00905"></a><span class="lineno">  905</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>               strideA,</div>
+<div class="line"><a id="l00906" name="l00906"></a><span class="lineno">  906</span>                          <span class="keyword">const</span> std::complex&lt;double&gt; *B,</div>
+<div class="line"><a id="l00907" name="l00907"></a><span class="lineno">  907</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldb,</div>
+<div class="line"><a id="l00908" name="l00908"></a><span class="lineno">  908</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>               strideB,</div>
+<div class="line"><a id="l00909" name="l00909"></a><span class="lineno">  909</span>                          <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00910" name="l00910"></a><span class="lineno">  910</span>                          std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00911" name="l00911"></a><span class="lineno">  911</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          ldc,</div>
+<div class="line"><a id="l00912" name="l00912"></a><span class="lineno">  912</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>               strideC,</div>
+<div class="line"><a id="l00913" name="l00913"></a><span class="lineno">  913</span>                          <span class="keyword">const</span> <span class="keywordtype">int</span>                   batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00914" name="l00914"></a><span class="lineno">  914</span> </div>
+<div class="line"><a id="l00915" name="l00915"></a><span class="lineno">  915</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00916" name="l00916"></a><span class="lineno">  916</span>      xgemmStridedBatched(<span class="keyword">const</span> <span class="keywordtype">char</span>                 transA,</div>
+<div class="line"><a id="l00917" name="l00917"></a><span class="lineno">  917</span>                          <span class="keyword">const</span> <span class="keywordtype">char</span>                 transB,</div>
+<div class="line"><a id="l00918" name="l00918"></a><span class="lineno">  918</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         m,</div>
+<div class="line"><a id="l00919" name="l00919"></a><span class="lineno">  919</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n,</div>
+<div class="line"><a id="l00920" name="l00920"></a><span class="lineno">  920</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         k,</div>
+<div class="line"><a id="l00921" name="l00921"></a><span class="lineno">  921</span>                          <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00922" name="l00922"></a><span class="lineno">  922</span>                          <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00923" name="l00923"></a><span class="lineno">  923</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         lda,</div>
+<div class="line"><a id="l00924" name="l00924"></a><span class="lineno">  924</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>              strideA,</div>
+<div class="line"><a id="l00925" name="l00925"></a><span class="lineno">  925</span>                          <span class="keyword">const</span> std::complex&lt;float&gt; *B,</div>
+<div class="line"><a id="l00926" name="l00926"></a><span class="lineno">  926</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldb,</div>
+<div class="line"><a id="l00927" name="l00927"></a><span class="lineno">  927</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>              strideB,</div>
+<div class="line"><a id="l00928" name="l00928"></a><span class="lineno">  928</span>                          <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00929" name="l00929"></a><span class="lineno">  929</span>                          std::complex&lt;float&gt; *      C,</div>
+<div class="line"><a id="l00930" name="l00930"></a><span class="lineno">  930</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         ldc,</div>
+<div class="line"><a id="l00931" name="l00931"></a><span class="lineno">  931</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>              strideC,</div>
+<div class="line"><a id="l00932" name="l00932"></a><span class="lineno">  932</span>                          <span class="keyword">const</span> <span class="keywordtype">int</span>                  batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00933" name="l00933"></a><span class="lineno">  933</span> </div>
+<div class="line"><a id="l00934" name="l00934"></a><span class="lineno">  934</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00935" name="l00935"></a><span class="lineno">  935</span>      xgemmStridedBatched(<span class="keyword">const</span> <span class="keywordtype">char</span>         transA,</div>
+<div class="line"><a id="l00936" name="l00936"></a><span class="lineno">  936</span>                          <span class="keyword">const</span> <span class="keywordtype">char</span>         transB,</div>
+<div class="line"><a id="l00937" name="l00937"></a><span class="lineno">  937</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m,</div>
+<div class="line"><a id="l00938" name="l00938"></a><span class="lineno">  938</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l00939" name="l00939"></a><span class="lineno">  939</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> k,</div>
+<div class="line"><a id="l00940" name="l00940"></a><span class="lineno">  940</span>                          <span class="keyword">const</span> <span class="keywordtype">float</span> *      alpha,</div>
+<div class="line"><a id="l00941" name="l00941"></a><span class="lineno">  941</span>                          <span class="keyword">const</span> <span class="keywordtype">float</span> *      A,</div>
+<div class="line"><a id="l00942" name="l00942"></a><span class="lineno">  942</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lda,</div>
+<div class="line"><a id="l00943" name="l00943"></a><span class="lineno">  943</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideA,</div>
+<div class="line"><a id="l00944" name="l00944"></a><span class="lineno">  944</span>                          <span class="keyword">const</span> <span class="keywordtype">float</span> *      B,</div>
+<div class="line"><a id="l00945" name="l00945"></a><span class="lineno">  945</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldb,</div>
+<div class="line"><a id="l00946" name="l00946"></a><span class="lineno">  946</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideB,</div>
+<div class="line"><a id="l00947" name="l00947"></a><span class="lineno">  947</span>                          <span class="keyword">const</span> <span class="keywordtype">float</span> *      beta,</div>
+<div class="line"><a id="l00948" name="l00948"></a><span class="lineno">  948</span>                          <span class="keywordtype">float</span> *            C,</div>
+<div class="line"><a id="l00949" name="l00949"></a><span class="lineno">  949</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> ldc,</div>
+<div class="line"><a id="l00950" name="l00950"></a><span class="lineno">  950</span>                          <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>      strideC,</div>
+<div class="line"><a id="l00951" name="l00951"></a><span class="lineno">  951</span>                          <span class="keyword">const</span> <span class="keywordtype">int</span>          batchCount) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00952" name="l00952"></a><span class="lineno">  952</span> </div>
+<div class="line"><a id="l00953" name="l00953"></a><span class="lineno">  953</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComplex, <span class="keyword">typename</span> ValueTypeReal&gt;</div>
+<div class="line"><a id="l00954" name="l00954"></a><span class="lineno">  954</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00955" name="l00955"></a><span class="lineno">  955</span>      copyComplexArrToRealArrs(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>  size,</div>
+<div class="line"><a id="l00956" name="l00956"></a><span class="lineno">  956</span>                               <span class="keyword">const</span> ValueTypeComplex *complexArr,</div>
+<div class="line"><a id="l00957" name="l00957"></a><span class="lineno">  957</span>                               ValueTypeReal *         realArr,</div>
+<div class="line"><a id="l00958" name="l00958"></a><span class="lineno">  958</span>                               ValueTypeReal *         imagArr);</div>
+<div class="line"><a id="l00959" name="l00959"></a><span class="lineno">  959</span> </div>
+<div class="line"><a id="l00960" name="l00960"></a><span class="lineno">  960</span> </div>
+<div class="line"><a id="l00961" name="l00961"></a><span class="lineno">  961</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComplex, <span class="keyword">typename</span> ValueTypeReal&gt;</div>
+<div class="line"><a id="l00962" name="l00962"></a><span class="lineno">  962</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00963" name="l00963"></a><span class="lineno">  963</span>      copyRealArrsToComplexArr(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> size,</div>
+<div class="line"><a id="l00964" name="l00964"></a><span class="lineno">  964</span>                               <span class="keyword">const</span> ValueTypeReal *  realArr,</div>
+<div class="line"><a id="l00965" name="l00965"></a><span class="lineno">  965</span>                               <span class="keyword">const</span> ValueTypeReal *  imagArr,</div>
+<div class="line"><a id="l00966" name="l00966"></a><span class="lineno">  966</span>                               ValueTypeComplex *     complexArr);</div>
+<div class="line"><a id="l00967" name="l00967"></a><span class="lineno">  967</span> </div>
+<div class="line"><a id="l00968" name="l00968"></a><span class="lineno">  968</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00969" name="l00969"></a><span class="lineno">  969</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00970" name="l00970"></a><span class="lineno">  970</span>      copyValueType1ArrToValueType2Arr(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> size,</div>
+<div class="line"><a id="l00971" name="l00971"></a><span class="lineno">  971</span>                                       <span class="keyword">const</span> ValueType1 *     valueType1Arr,</div>
+<div class="line"><a id="l00972" name="l00972"></a><span class="lineno">  972</span>                                       ValueType2 *           valueType2Arr);</div>
+<div class="line"><a id="l00973" name="l00973"></a><span class="lineno">  973</span> </div>
+<div class="line"><a id="l00974" name="l00974"></a><span class="lineno">  974</span> </div>
+<div class="line"><a id="l00975" name="l00975"></a><span class="lineno">  975</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00976" name="l00976"></a><span class="lineno">  976</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00977" name="l00977"></a><span class="lineno">  977</span>      stridedCopyToBlock(</div>
+<div class="line"><a id="l00978" name="l00978"></a><span class="lineno">  978</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l00979" name="l00979"></a><span class="lineno">  979</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l00980" name="l00980"></a><span class="lineno">  980</span>        <span class="keyword">const</span> ValueType1 *             copyFromVec,</div>
+<div class="line"><a id="l00981" name="l00981"></a><span class="lineno">  981</span>        ValueType2 *                   copyToVecBlock,</div>
+<div class="line"><a id="l00982" name="l00982"></a><span class="lineno">  982</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *copyFromVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l00983" name="l00983"></a><span class="lineno">  983</span> </div>
+<div class="line"><a id="l00984" name="l00984"></a><span class="lineno">  984</span> </div>
+<div class="line"><a id="l00985" name="l00985"></a><span class="lineno">  985</span> </div>
+<div class="line"><a id="l00986" name="l00986"></a><span class="lineno">  986</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00987" name="l00987"></a><span class="lineno">  987</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00988" name="l00988"></a><span class="lineno">  988</span>      stridedCopyFromBlock(</div>
+<div class="line"><a id="l00989" name="l00989"></a><span class="lineno">  989</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l00990" name="l00990"></a><span class="lineno">  990</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l00991" name="l00991"></a><span class="lineno">  991</span>        <span class="keyword">const</span> ValueType1 *             copyFromVecBlock,</div>
+<div class="line"><a id="l00992" name="l00992"></a><span class="lineno">  992</span>        ValueType2 *                   copyToVec,</div>
+<div class="line"><a id="l00993" name="l00993"></a><span class="lineno">  993</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *copyFromVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l00994" name="l00994"></a><span class="lineno">  994</span> </div>
+<div class="line"><a id="l00995" name="l00995"></a><span class="lineno">  995</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00996" name="l00996"></a><span class="lineno">  996</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00997" name="l00997"></a><span class="lineno">  997</span>      stridedCopyToBlockConstantStride(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSizeTo,</div>
+<div class="line"><a id="l00998" name="l00998"></a><span class="lineno">  998</span>                                       <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSizeFrom,</div>
+<div class="line"><a id="l00999" name="l00999"></a><span class="lineno">  999</span>                                       <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numBlocks,</div>
+<div class="line"><a id="l01000" name="l01000"></a><span class="lineno"> 1000</span>                                       <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> startingId,</div>
+<div class="line"><a id="l01001" name="l01001"></a><span class="lineno"> 1001</span>                                       <span class="keyword">const</span> ValueType1 *     copyFromVec,</div>
+<div class="line"><a id="l01002" name="l01002"></a><span class="lineno"> 1002</span>                                       ValueType2 *           copyToVec);</div>
+<div class="line"><a id="l01003" name="l01003"></a><span class="lineno"> 1003</span> </div>
+<div class="line"><a id="l01004" name="l01004"></a><span class="lineno"> 1004</span> </div>
+<div class="line"><a id="l01005" name="l01005"></a><span class="lineno"> 1005</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l01006" name="l01006"></a><span class="lineno"> 1006</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01007" name="l01007"></a><span class="lineno"> 1007</span>      stridedCopyConstantStride(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSize,</div>
+<div class="line"><a id="l01008" name="l01008"></a><span class="lineno"> 1008</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> strideTo,</div>
+<div class="line"><a id="l01009" name="l01009"></a><span class="lineno"> 1009</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> strideFrom,</div>
+<div class="line"><a id="l01010" name="l01010"></a><span class="lineno"> 1010</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numBlocks,</div>
+<div class="line"><a id="l01011" name="l01011"></a><span class="lineno"> 1011</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> startingToId,</div>
+<div class="line"><a id="l01012" name="l01012"></a><span class="lineno"> 1012</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> startingFromId,</div>
+<div class="line"><a id="l01013" name="l01013"></a><span class="lineno"> 1013</span>                                <span class="keyword">const</span> ValueType1 *     copyFromVec,</div>
+<div class="line"><a id="l01014" name="l01014"></a><span class="lineno"> 1014</span>                                ValueType2 *           copyToVec);</div>
+<div class="line"><a id="l01015" name="l01015"></a><span class="lineno"> 1015</span> </div>
+<div class="line"><a id="l01016" name="l01016"></a><span class="lineno"> 1016</span> </div>
+<div class="line"><a id="l01017" name="l01017"></a><span class="lineno"> 1017</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l01018" name="l01018"></a><span class="lineno"> 1018</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01019" name="l01019"></a><span class="lineno"> 1019</span>      stridedCopyFromBlockConstantStride(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSizeTo,</div>
+<div class="line"><a id="l01020" name="l01020"></a><span class="lineno"> 1020</span>                                         <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> blockSizeFrom,</div>
+<div class="line"><a id="l01021" name="l01021"></a><span class="lineno"> 1021</span>                                         <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numBlocks,</div>
+<div class="line"><a id="l01022" name="l01022"></a><span class="lineno"> 1022</span>                                         <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> startingId,</div>
+<div class="line"><a id="l01023" name="l01023"></a><span class="lineno"> 1023</span>                                         <span class="keyword">const</span> ValueType1 *     copyFromVec,</div>
+<div class="line"><a id="l01024" name="l01024"></a><span class="lineno"> 1024</span>                                         ValueType2 *           copyToVec);</div>
+<div class="line"><a id="l01025" name="l01025"></a><span class="lineno"> 1025</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l01026" name="l01026"></a><span class="lineno"> 1026</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01027" name="l01027"></a><span class="lineno"> 1027</span>      axpby(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n,</div>
+<div class="line"><a id="l01028" name="l01028"></a><span class="lineno"> 1028</span>            <span class="keyword">const</span> ValueType2   alpha,</div>
+<div class="line"><a id="l01029" name="l01029"></a><span class="lineno"> 1029</span>            <span class="keyword">const</span> ValueType1 * x,</div>
+<div class="line"><a id="l01030" name="l01030"></a><span class="lineno"> 1030</span>            <span class="keyword">const</span> ValueType2   beta,</div>
+<div class="line"><a id="l01031" name="l01031"></a><span class="lineno"> 1031</span>            ValueType1 *       y) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l01032" name="l01032"></a><span class="lineno"> 1032</span> </div>
+<div class="line"><a id="l01033" name="l01033"></a><span class="lineno"> 1033</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l01034" name="l01034"></a><span class="lineno"> 1034</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01035" name="l01035"></a><span class="lineno"> 1035</span>      axpyStridedBlockAtomicAdd(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> contiguousBlockSize,</div>
+<div class="line"><a id="l01036" name="l01036"></a><span class="lineno"> 1036</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numContiguousBlocks,</div>
+<div class="line"><a id="l01037" name="l01037"></a><span class="lineno"> 1037</span>                                <span class="keyword">const</span> ValueType *      addFromVec,</div>
+<div class="line"><a id="l01038" name="l01038"></a><span class="lineno"> 1038</span>                                ValueType *            addToVec,</div>
+<div class="line"><a id="l01039" name="l01039"></a><span class="lineno"> 1039</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a></div>
+<div class="line"><a id="l01040" name="l01040"></a><span class="lineno"> 1040</span>                                  *addToVecStartingContiguousBlockIds) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l01041" name="l01041"></a><span class="lineno"> 1041</span> </div>
+<div class="line"><a id="l01042" name="l01042"></a><span class="lineno"> 1042</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l01043" name="l01043"></a><span class="lineno"> 1043</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01044" name="l01044"></a><span class="lineno"> 1044</span>      axpyStridedBlockAtomicAdd(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> contiguousBlockSize,</div>
+<div class="line"><a id="l01045" name="l01045"></a><span class="lineno"> 1045</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numContiguousBlocks,</div>
+<div class="line"><a id="l01046" name="l01046"></a><span class="lineno"> 1046</span>                                <span class="keyword">const</span> ValueType1       a,</div>
+<div class="line"><a id="l01047" name="l01047"></a><span class="lineno"> 1047</span>                                <span class="keyword">const</span> ValueType1 *     s,</div>
+<div class="line"><a id="l01048" name="l01048"></a><span class="lineno"> 1048</span>                                <span class="keyword">const</span> ValueType2 *     addFromVec,</div>
+<div class="line"><a id="l01049" name="l01049"></a><span class="lineno"> 1049</span>                                ValueType2 *           addToVec,</div>
+<div class="line"><a id="l01050" name="l01050"></a><span class="lineno"> 1050</span>                                <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a></div>
+<div class="line"><a id="l01051" name="l01051"></a><span class="lineno"> 1051</span>                                  *addToVecStartingContiguousBlockIds) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l01052" name="l01052"></a><span class="lineno"> 1052</span> </div>
+<div class="line"><a id="l01053" name="l01053"></a><span class="lineno"> 1053</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l01054" name="l01054"></a><span class="lineno"> 1054</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01055" name="l01055"></a><span class="lineno"> 1055</span>      stridedBlockScale(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> contiguousBlockSize,</div>
+<div class="line"><a id="l01056" name="l01056"></a><span class="lineno"> 1056</span>                        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> numContiguousBlocks,</div>
+<div class="line"><a id="l01057" name="l01057"></a><span class="lineno"> 1057</span>                        <span class="keyword">const</span> ValueType1       a,</div>
+<div class="line"><a id="l01058" name="l01058"></a><span class="lineno"> 1058</span>                        <span class="keyword">const</span> ValueType1 *     s,</div>
+<div class="line"><a id="l01059" name="l01059"></a><span class="lineno"> 1059</span>                        ValueType2 *           x);</div>
+<div class="line"><a id="l01060" name="l01060"></a><span class="lineno"> 1060</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l01061" name="l01061"></a><span class="lineno"> 1061</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01062" name="l01062"></a><span class="lineno"> 1062</span>      stridedBlockScaleCopy(</div>
+<div class="line"><a id="l01063" name="l01063"></a><span class="lineno"> 1063</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l01064" name="l01064"></a><span class="lineno"> 1064</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l01065" name="l01065"></a><span class="lineno"> 1065</span>        <span class="keyword">const</span> ValueType1               a,</div>
+<div class="line"><a id="l01066" name="l01066"></a><span class="lineno"> 1066</span>        <span class="keyword">const</span> ValueType1 *             s,</div>
+<div class="line"><a id="l01067" name="l01067"></a><span class="lineno"> 1067</span>        <span class="keyword">const</span> ValueType2 *             copyFromVec,</div>
+<div class="line"><a id="l01068" name="l01068"></a><span class="lineno"> 1068</span>        ValueType2 *                   copyToVecBlock,</div>
+<div class="line"><a id="l01069" name="l01069"></a><span class="lineno"> 1069</span>        <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *copyFromVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l01070" name="l01070"></a><span class="lineno"> 1070</span> </div>
+<div class="line"><a id="l01071" name="l01071"></a><span class="lineno"> 1071</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01072" name="l01072"></a><span class="lineno"> 1072</span>      add(<span class="keywordtype">double</span> *               y,</div>
+<div class="line"><a id="l01073" name="l01073"></a><span class="lineno"> 1073</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *         x,</div>
+<div class="line"><a id="l01074" name="l01074"></a><span class="lineno"> 1074</span>          <span class="keyword">const</span> <span class="keywordtype">double</span>           alpha,</div>
+<div class="line"><a id="l01075" name="l01075"></a><span class="lineno"> 1075</span>          <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> size);</div>
+<div class="line"><a id="l01076" name="l01076"></a><span class="lineno"> 1076</span> </div>
+<div class="line"><a id="l01077" name="l01077"></a><span class="lineno"> 1077</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l01078" name="l01078"></a><span class="lineno"> 1078</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01079" name="l01079"></a><span class="lineno"> 1079</span>      sadd(ValueType *            y,</div>
+<div class="line"><a id="l01080" name="l01080"></a><span class="lineno"> 1080</span>           ValueType *            x,</div>
+<div class="line"><a id="l01081" name="l01081"></a><span class="lineno"> 1081</span>           <span class="keyword">const</span> ValueType        beta,</div>
+<div class="line"><a id="l01082" name="l01082"></a><span class="lineno"> 1082</span>           <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> size);</div>
+<div class="line"><a id="l01083" name="l01083"></a><span class="lineno"> 1083</span> </div>
+<div class="line"><a id="l01084" name="l01084"></a><span class="lineno"> 1084</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a92924aae85b78ecddfe040d9748b31df">dftfe::utils::deviceBlasHandle_t</a> &amp;</div>
+<div class="line"><a id="l01085" name="l01085"></a><span class="lineno"> 1085</span>      getDeviceBlasHandle();</div>
+<div class="line"><a id="l01086" name="l01086"></a><span class="lineno"> 1086</span> </div>
+<div class="line"><a id="l01087" name="l01087"></a><span class="lineno"> 1087</span>    <span class="keyword">private</span>:</div>
+<div class="line"><a id="l01088" name="l01088"></a><span class="lineno"> 1088</span><span class="preprocessor">#  ifdef DFTFE_WITH_DEVICE_AMD</span></div>
+<div class="line"><a id="l01089" name="l01089"></a><span class="lineno"> 1089</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01090" name="l01090"></a><span class="lineno"> 1090</span>      initialize();</div>
+<div class="line"><a id="l01091" name="l01091"></a><span class="lineno"> 1091</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l01092" name="l01092"></a><span class="lineno"> 1092</span><span class="comment"></span> </div>
+<div class="line"><a id="l01093" name="l01093"></a><span class="lineno"> 1093</span><span class="comment">      /// storage for deviceblas handle</span></div>
+<div class="line"><a id="l01094" name="l01094"></a><span class="lineno"> 1094</span><span class="comment"></span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a92924aae85b78ecddfe040d9748b31df">dftfe::utils::deviceBlasHandle_t</a> d_deviceBlasHandle;</div>
+<div class="line"><a id="l01095" name="l01095"></a><span class="lineno"> 1095</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">dftfe::utils::deviceStream_t</a>     d_streamId;</div>
+<div class="line"><a id="l01096" name="l01096"></a><span class="lineno"> 1096</span> </div>
+<div class="line"><a id="l01097" name="l01097"></a><span class="lineno"> 1097</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">dftfe::utils::deviceBlasStatus_t</a></div>
+<div class="line"><a id="l01098" name="l01098"></a><span class="lineno"> 1098</span>      create();</div>
+<div class="line"><a id="l01099" name="l01099"></a><span class="lineno"> 1099</span> </div>
+<div class="line"><a id="l01100" name="l01100"></a><span class="lineno"> 1100</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">dftfe::utils::deviceBlasStatus_t</a></div>
+<div class="line"><a id="l01101" name="l01101"></a><span class="lineno"> 1101</span>      destroy();</div>
+<div class="line"><a id="l01102" name="l01102"></a><span class="lineno"> 1102</span> </div>
+<div class="line"><a id="l01103" name="l01103"></a><span class="lineno"> 1103</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">dftfe::utils::deviceBlasStatus_t</a></div>
+<div class="line"><a id="l01104" name="l01104"></a><span class="lineno"> 1104</span>      setStream(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">dftfe::utils::deviceStream_t</a> streamId);</div>
+<div class="line"><a id="l01105" name="l01105"></a><span class="lineno"> 1105</span> </div>
+<div class="line"><a id="l01106" name="l01106"></a><span class="lineno"> 1106</span><span class="preprocessor">#  ifdef DFTFE_WITH_DEVICE_LANG_CUDA</span></div>
+<div class="line"><a id="l01107" name="l01107"></a><span class="lineno"> 1107</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">dftfe::utils::deviceBlasStatus_t</a></div>
+<div class="line"><a id="l01108" name="l01108"></a><span class="lineno"> 1108</span>      setMathMode(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a895e3006047ff83b9c8d797d714f988d">dftfe::utils::deviceBlasMath_t</a> mathMode);</div>
+<div class="line"><a id="l01109" name="l01109"></a><span class="lineno"> 1109</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l01110" name="l01110"></a><span class="lineno"> 1110</span>    };</div>
+<div class="line"><a id="l01111" name="l01111"></a><span class="lineno"> 1111</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01112" name="l01112"></a><span class="lineno"> 1112</span> </div>
+<div class="line"><a id="l01113" name="l01113"></a><span class="lineno"> 1113</span>  } <span class="comment">// end of namespace linearAlgebra</span></div>
+</div>
+<div class="line"><a id="l01114" name="l01114"></a><span class="lineno"> 1114</span> </div>
+<div class="line"><a id="l01115" name="l01115"></a><span class="lineno"> 1115</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l01116" name="l01116"></a><span class="lineno"> 1116</span> </div>
+<div class="line"><a id="l01117" name="l01117"></a><span class="lineno"> 1117</span> </div>
+<div class="line"><a id="l01118" name="l01118"></a><span class="lineno"> 1118</span><span class="preprocessor">#endif </span><span class="comment">// BLASWrapper_h</span></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a001bb5b32ff6ea27a64fa2e884a0b2c0"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a001bb5b32ff6ea27a64fa2e884a0b2c0">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::axpby</a></div><div class="ttdeci">void axpby(const unsigned int n, const ValueType2 alpha, const ValueType1 *x, const ValueType2 beta, ValueType1 *y) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a0281a84fc6dad783fa4ce5ac6e5dfaa6"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a0281a84fc6dad783fa4ce5ac6e5dfaa6">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemv</a></div><div class="ttdeci">void xgemv(const char transA, const unsigned int m, const unsigned int n, const float *alpha, const float *A, const unsigned int lda, const float *x, const unsigned int incx, const float *beta, float *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a08ed9136db6617eb2ebb287e09d58867"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a08ed9136db6617eb2ebb287e09d58867">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemv</a></div><div class="ttdeci">void xgemv(const char transA, const unsigned int m, const unsigned int n, const double *alpha, const double *A, const unsigned int lda, const double *x, const unsigned int incx, const double *beta, double *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a0f4db4a3e9c01364b6e09e5b2a108480"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a0f4db4a3e9c01364b6e09e5b2a108480">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xdot</a></div><div class="ttdeci">void xdot(const unsigned int N, const std::complex&lt; double &gt; *X, const unsigned int INCX, const std::complex&lt; double &gt; *Y, const unsigned int INCY, const MPI_Comm &amp;mpi_communicator, std::complex&lt; double &gt; *result) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a14c01d7bffb6d5700fbd0efea98a1ee8"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a14c01d7bffb6d5700fbd0efea98a1ee8">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemm</a></div><div class="ttdeci">void xgemm(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const double *alpha, const double *A, const unsigned int lda, const double *B, const unsigned int ldb, const double *beta, double *C, const unsigned int ldc) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a15812023a16467b0dba46d0e1af75377"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a15812023a16467b0dba46d0e1af75377">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xaxpy</a></div><div class="ttdeci">void xaxpy(const unsigned int n, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *x, const unsigned int incx, std::complex&lt; double &gt; *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a15cd5b9284040b42a822b21597fcc3c4"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a15cd5b9284040b42a822b21597fcc3c4">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemv</a></div><div class="ttdeci">void xgemv(const char transA, const unsigned int m, const unsigned int n, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A, const unsigned int lda, const std::complex&lt; double &gt; *x, const unsigned int incx, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a1a273a27eebfc9d757b24b173cb93214"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a1a273a27eebfc9d757b24b173cb93214">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xnrm2</a></div><div class="ttdeci">void xnrm2(const unsigned int n, const std::complex&lt; double &gt; *x, const unsigned int incx, const MPI_Comm &amp;mpi_communicator, double *result) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a28ab57e0bccafc4fcfab2c08a3755c85"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a28ab57e0bccafc4fcfab2c08a3755c85">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemmStridedBatched</a></div><div class="ttdeci">void xgemmStridedBatched(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const double *alpha, const double *A, const unsigned int lda, long long int strideA, const double *B, const unsigned int ldb, long long int strideB, const double *beta, double *C, const unsigned int ldc, long long int strideC, const int batchCount) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a2f053b099d89a66b57aadf216994c869"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a2f053b099d89a66b57aadf216994c869">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::stridedCopyToBlock</a></div><div class="ttdeci">void stridedCopyToBlock(const dftfe::size_type contiguousBlockSize, const dftfe::size_type numContiguousBlocks, const ValueType1 *copyFromVec, ValueType2 *copyToVecBlock, const dftfe::global_size_type *copyFromVecStartingContiguousBlockIds)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a32133d48e20a6be740e93816cc5c7a26"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a32133d48e20a6be740e93816cc5c7a26">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xcopy</a></div><div class="ttdeci">void xcopy(const unsigned int n, const double *x, const unsigned int incx, double *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a3e18b8b504dc3aac3ab66b5f70648d7c"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a3e18b8b504dc3aac3ab66b5f70648d7c">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xdot</a></div><div class="ttdeci">void xdot(const unsigned int N, const double *X, const unsigned int INCX, const double *Y, const unsigned int INCY, const MPI_Comm &amp;mpi_communicator, double *result) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a44b7839a93d68dc27dd1ccfe3b0dca0e"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a44b7839a93d68dc27dd1ccfe3b0dca0e">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemmStridedBatched</a></div><div class="ttdeci">void xgemmStridedBatched(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A, const unsigned int lda, long long int strideA, const std::complex&lt; double &gt; *B, const unsigned int ldb, long long int strideB, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *C, const unsigned int ldc, long long int strideC, const int batchCount) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a45ca0c2171da0e267cac7dc809169942"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a45ca0c2171da0e267cac7dc809169942">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemm</a></div><div class="ttdeci">void xgemm(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; float &gt; *alpha, const std::complex&lt; float &gt; *A, const unsigned int lda, const std::complex&lt; float &gt; *B, const unsigned int ldb, const std::complex&lt; float &gt; *beta, std::complex&lt; float &gt; *C, const unsigned int ldc) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a470fcd5d521b497846e7add1803c25d2"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a470fcd5d521b497846e7add1803c25d2">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::stridedBlockScale</a></div><div class="ttdeci">void stridedBlockScale(const dftfe::size_type contiguousBlockSize, const dftfe::size_type numContiguousBlocks, const ValueType1 a, const ValueType1 *s, ValueType2 *x)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a51edff5dcfb7f70540e52169ef0e2642"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a51edff5dcfb7f70540e52169ef0e2642">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemmStridedBatched</a></div><div class="ttdeci">void xgemmStridedBatched(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const float *alpha, const float *A, const unsigned int lda, long long int strideA, const float *B, const unsigned int ldb, long long int strideB, const float *beta, float *C, const unsigned int ldc, long long int strideC, const int batchCount) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a5412caefd4823e7bf8d8fedf1b9e40ea"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a5412caefd4823e7bf8d8fedf1b9e40ea">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xdot</a></div><div class="ttdeci">void xdot(const unsigned int N, const std::complex&lt; double &gt; *X, const unsigned int INCX, const std::complex&lt; double &gt; *Y, const unsigned int INCY, std::complex&lt; double &gt; *result) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a5b52d14c34a928dc597f25ee92cb4f42"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a5b52d14c34a928dc597f25ee92cb4f42">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::add</a></div><div class="ttdeci">void add(double *y, const double *x, const double alpha, const dftfe::size_type size)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a65635da5382de6307612acb1e8776a33"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a65635da5382de6307612acb1e8776a33">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xcopy</a></div><div class="ttdeci">void xcopy(const unsigned int n, const std::complex&lt; double &gt; *x, const unsigned int incx, std::complex&lt; double &gt; *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a6eb406a2db22241ce98f7d026a40996a"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a6eb406a2db22241ce98f7d026a40996a">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemmBatched</a></div><div class="ttdeci">void xgemmBatched(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; float &gt; *alpha, const std::complex&lt; float &gt; *A[], const unsigned int lda, const std::complex&lt; float &gt; *B[], const unsigned int ldb, const std::complex&lt; float &gt; *beta, std::complex&lt; float &gt; *C[], const unsigned int ldc, const int batchCount) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a77e2597e311f16648370478009e2bfd6"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a77e2597e311f16648370478009e2bfd6">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemmBatched</a></div><div class="ttdeci">void xgemmBatched(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const double *alpha, const double *A[], const unsigned int lda, const double *B[], const unsigned int ldb, const double *beta, double *C[], const unsigned int ldc, const int batchCount) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a7c3d815ef554733ff006d8cc0109c9b8"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a7c3d815ef554733ff006d8cc0109c9b8">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemmStridedBatched</a></div><div class="ttdeci">void xgemmStridedBatched(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; float &gt; *alpha, const std::complex&lt; float &gt; *A, const unsigned int lda, long long int strideA, const std::complex&lt; float &gt; *B, const unsigned int ldb, long long int strideB, const std::complex&lt; float &gt; *beta, std::complex&lt; float &gt; *C, const unsigned int ldc, long long int strideC, const int batchCount) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a7f58797ff65e87c032e63a60bee1a7eb"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a7f58797ff65e87c032e63a60bee1a7eb">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xcopy</a></div><div class="ttdeci">void xcopy(const unsigned int n, const std::complex&lt; float &gt; *x, const unsigned int incx, std::complex&lt; float &gt; *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a8b1efa28fd5d35be4337bc9b400a93e2"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a8b1efa28fd5d35be4337bc9b400a93e2">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::axpyStridedBlockAtomicAdd</a></div><div class="ttdeci">void axpyStridedBlockAtomicAdd(const dftfe::size_type contiguousBlockSize, const dftfe::size_type numContiguousBlocks, const ValueType1 a, const ValueType1 *s, const ValueType2 *addFromVec, ValueType2 *addToVec, const dftfe::global_size_type *addToVecStartingContiguousBlockIds) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_a9714f4fec3365cf4448895d0df17ba39"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a9714f4fec3365cf4448895d0df17ba39">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::stridedCopyFromBlockConstantStride</a></div><div class="ttdeci">void stridedCopyFromBlockConstantStride(const dftfe::size_type blockSizeTo, const dftfe::size_type blockSizeFrom, const dftfe::size_type numBlocks, const dftfe::size_type startingId, const ValueType1 *copyFromVec, ValueType2 *copyToVec)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aa8da547405625bda32add79f9ec7c0f9"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aa8da547405625bda32add79f9ec7c0f9">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xdot</a></div><div class="ttdeci">void xdot(const unsigned int N, const double *X, const unsigned int INCX, const double *Y, const unsigned int INCY, double *result) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aaa04524c2ad4501b3986c17737bc6852"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aaa04524c2ad4501b3986c17737bc6852">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xaxpy</a></div><div class="ttdeci">void xaxpy(const unsigned int n, const double *alpha, const double *x, const unsigned int incx, double *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aaaa5d342f964de874f7d8d141ec78717"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aaaa5d342f964de874f7d8d141ec78717">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemm</a></div><div class="ttdeci">void xgemm(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const float *alpha, const float *A, const unsigned int lda, const float *B, const unsigned int ldb, const float *beta, float *C, const unsigned int ldc) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aabb2fbf74b5650f72728675b8335e7ac"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aabb2fbf74b5650f72728675b8335e7ac">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::axpyStridedBlockAtomicAdd</a></div><div class="ttdeci">void axpyStridedBlockAtomicAdd(const dftfe::size_type contiguousBlockSize, const dftfe::size_type numContiguousBlocks, const ValueType *addFromVec, ValueType *addToVec, const dftfe::global_size_type *addToVecStartingContiguousBlockIds) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aac089d7846e364a3f9b96360b5c35bf2"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aac089d7846e364a3f9b96360b5c35bf2">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::copyValueType1ArrToValueType2Arr</a></div><div class="ttdeci">void copyValueType1ArrToValueType2Arr(const dftfe::size_type size, const ValueType1 *valueType1Arr, ValueType2 *valueType2Arr)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aae25438bd34c0b4a6291721b603d3297"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aae25438bd34c0b4a6291721b603d3297">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xsymv</a></div><div class="ttdeci">void xsymv(const char UPLO, const unsigned int N, const double *alpha, const double *A, const unsigned int LDA, const double *X, const unsigned int INCX, const double *beta, double *C, const unsigned int INCY) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_ab1a8289a2de109f862563cd7943fe18f"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab1a8289a2de109f862563cd7943fe18f">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::copyComplexArrToRealArrs</a></div><div class="ttdeci">void copyComplexArrToRealArrs(const dftfe::size_type size, const ValueTypeComplex *complexArr, ValueTypeReal *realArr, ValueTypeReal *imagArr)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_ab2af86eb85f5738fd3648f4b577f3a3f"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab2af86eb85f5738fd3648f4b577f3a3f">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::stridedBlockScaleCopy</a></div><div class="ttdeci">void stridedBlockScaleCopy(const dftfe::size_type contiguousBlockSize, const dftfe::size_type numContiguousBlocks, const ValueType1 a, const ValueType1 *s, const ValueType2 *copyFromVec, ValueType2 *copyToVecBlock, const dftfe::global_size_type *copyFromVecStartingContiguousBlockIds)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_abc0b5c6e2945e72a5f1d8cc8b6e5023d"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#abc0b5c6e2945e72a5f1d8cc8b6e5023d">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::BLASWrapper</a></div><div class="ttdeci">BLASWrapper()</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_ac52a2d8a0ebe05b612433aa25af4e3ef"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ac52a2d8a0ebe05b612433aa25af4e3ef">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemmBatched</a></div><div class="ttdeci">void xgemmBatched(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A[], const unsigned int lda, const std::complex&lt; double &gt; *B[], const unsigned int ldb, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *C[], const unsigned int ldc, const int batchCount) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_acd9ed1f7d17862914b249e9305bc61c9"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#acd9ed1f7d17862914b249e9305bc61c9">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xnrm2</a></div><div class="ttdeci">void xnrm2(const unsigned int n, const double *x, const unsigned int incx, const MPI_Comm &amp;mpi_communicator, double *result) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_ad3fea279c3f93e2f5e13fe06faf8e043"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad3fea279c3f93e2f5e13fe06faf8e043">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::stridedCopyFromBlock</a></div><div class="ttdeci">void stridedCopyFromBlock(const dftfe::size_type contiguousBlockSize, const dftfe::size_type numContiguousBlocks, const ValueType1 *copyFromVecBlock, ValueType2 *copyToVec, const dftfe::global_size_type *copyFromVecStartingContiguousBlockIds)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_ad88c2fa3b749605b354c4a2658e963af"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad88c2fa3b749605b354c4a2658e963af">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemm</a></div><div class="ttdeci">void xgemm(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A, const unsigned int lda, const std::complex&lt; double &gt; *B, const unsigned int ldb, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *C, const unsigned int ldc) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_ae4c13162872db4d012699930a9022683"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae4c13162872db4d012699930a9022683">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemv</a></div><div class="ttdeci">void xgemv(const char transA, const unsigned int m, const unsigned int n, const std::complex&lt; float &gt; *alpha, const std::complex&lt; float &gt; *A, const unsigned int lda, const std::complex&lt; float &gt; *x, const unsigned int incx, const std::complex&lt; float &gt; *beta, std::complex&lt; float &gt; *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_ae5c8331067dd669013be2bb600f4ccd4"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae5c8331067dd669013be2bb600f4ccd4">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xgemmBatched</a></div><div class="ttdeci">void xgemmBatched(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const float *alpha, const float *A[], const unsigned int lda, const float *B[], const unsigned int ldb, const float *beta, float *C[], const unsigned int ldc, const int batchCount) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_ae81ecddd6a8a9df62283a11a548ab8e6"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae81ecddd6a8a9df62283a11a548ab8e6">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::stridedCopyToBlockConstantStride</a></div><div class="ttdeci">void stridedCopyToBlockConstantStride(const dftfe::size_type blockSizeTo, const dftfe::size_type blockSizeFrom, const dftfe::size_type numBlocks, const dftfe::size_type startingId, const ValueType1 *copyFromVec, ValueType2 *copyToVec)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aeb37641a405cfb850658204f3706c33d"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aeb37641a405cfb850658204f3706c33d">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::stridedCopyConstantStride</a></div><div class="ttdeci">void stridedCopyConstantStride(const dftfe::size_type blockSize, const dftfe::size_type strideTo, const dftfe::size_type strideFrom, const dftfe::size_type numBlocks, const dftfe::size_type startingToId, const dftfe::size_type startingFromId, const ValueType1 *copyFromVec, ValueType2 *copyToVec)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aec239aa3014c3d36113e399632af8d13"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aec239aa3014c3d36113e399632af8d13">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::sadd</a></div><div class="ttdeci">void sadd(ValueType *y, ValueType *x, const ValueType beta, const dftfe::size_type size)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aee9c0d4bb0d7bc7ab2c814a63a7f3dcf"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aee9c0d4bb0d7bc7ab2c814a63a7f3dcf">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xcopy</a></div><div class="ttdeci">void xcopy(const unsigned int n, const float *x, const unsigned int incx, float *y, const unsigned int incy) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_af4f37ff18fda1200acacd53caa5ac709"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#af4f37ff18fda1200acacd53caa5ac709">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::xscal</a></div><div class="ttdeci">void xscal(ValueType1 *x, const ValueType2 alpha, const dftfe::size_type n) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4_html_aff4aa2f1cd6be7d5892f3ace03f29515"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aff4aa2f1cd6be7d5892f3ace03f29515">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;::copyRealArrsToComplexArr</a></div><div class="ttdeci">void copyRealArrsToComplexArr(const dftfe::size_type size, const ValueTypeReal *realArr, const ValueTypeReal *imagArr, ValueTypeComplex *complexArr)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="adftfe_data_types_8h_html"><div class="ttname"><a href="dftfe_data_types_8h.html">dftfeDataTypes.h</a></div></div>
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+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
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+<div class="ttc" id="anamespacedftfe_1_1utils_html_a92924aae85b78ecddfe040d9748b31df"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a92924aae85b78ecddfe040d9748b31df">dftfe::utils::deviceBlasHandle_t</a></div><div class="ttdeci">cublasHandle_t deviceBlasHandle_t</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:36</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a0d322b954a8fb2c1281080253b7a82d2"><div class="ttname"><a href="namespacedftfe.html#a0d322b954a8fb2c1281080253b7a82d2">dftfe::xcopy</a></div><div class="ttdeci">void xcopy(const unsigned int *n, const double *x, const unsigned int *incx, double *y, const unsigned int *incy)</div><div class="ttdef"><b>Definition</b> linearAlgebraOperations.h:549</div></div>
+<div class="ttc" id="anamespacedftfe_html_a28ef5d3da7aac5f881ec00d1a40d5614"><div class="ttname"><a href="namespacedftfe.html#a28ef5d3da7aac5f881ec00d1a40d5614">dftfe::xscal</a></div><div class="ttdeci">void xscal(const unsigned int *n, const double *alpha, double *x, const unsigned int *inc)</div><div class="ttdef"><b>Definition</b> linearAlgebraOperations.h:531</div></div>
+<div class="ttc" id="anamespacedftfe_html_a576159ff5163d650fdf5bc5e75d35597"><div class="ttname"><a href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></div><div class="ttdeci">unsigned int size_type</div><div class="ttdef"><b>Definition</b> TypeConfig.h:6</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6dc934cc55e22c1fb3da05a9a03352d8"><div class="ttname"><a href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a></div><div class="ttdeci">unsigned long int global_size_type</div><div class="ttdef"><b>Definition</b> TypeConfig.h:7</div></div>
+<div class="ttc" id="anamespacedftfe_html_a828f84688b0712b000dc44a95959d8e1"><div class="ttname"><a href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">dftfe::xgemm</a></div><div class="ttdeci">void xgemm(const char *transA, const char *transB, const unsigned int *m, const unsigned int *n, const unsigned int *k, const double *alpha, const double *A, const unsigned int *lda, const double *B, const unsigned int *ldb, const double *beta, double *C, const unsigned int *ldc)</div><div class="ttdef"><b>Definition</b> linearAlgebraOperations.h:458</div></div>
+<div class="ttc" id="anamespacedftfe_html_a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7"><div class="ttname"><a href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">dftfe::densityFamilyType::LDA</a></div><div class="ttdeci">@ LDA</div></div>
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+<div class="textblock"><code>#include &lt;mpi.h&gt;</code><br />
+</div>
+<p><a href="_composite_data_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dft_utils_1_1_composite_data.html">dftfe::dftUtils::CompositeData</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1dft_utils" id="r_namespacedftfe_1_1dft_utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1dft_utils.html">dftfe::dftUtils</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1dft_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains repeatedly used functions in the KSDFT calculations. <br /></td></tr>
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+<a href="_composite_data_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">//</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">// -------------------------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">//</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// Copyright (c) 2017-2023 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">//</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">//</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">//</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">// --------------------------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">//</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">// @author nelrufus, vishal subramanian</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment">//</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#ifndef DFTFE_COMPOSITEDATA_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#define DFTFE_COMPOSITEDATA_H</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{</div>
+<div class="foldopen" id="foldopen00028" data-start="{" data-end="}">
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html">   28</a></span>  <span class="keyword">namespace </span>dftUtils</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  {</div>
+<div class="foldopen" id="foldopen00030" data-start="{" data-end="};">
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_composite_data.html">   30</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1_composite_data.html">CompositeData</a></div>
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+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span> </div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>      <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_composite_data.html#a1702165bc6bd0098bab2034e88cba916">   36</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_composite_data.html#a1702165bc6bd0098bab2034e88cba916">getCharArray</a>(<span class="keywordtype">char</span> *data) = 0;</div>
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+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
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+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_composite_data.html#a9a498eb8ee84ea740302d8953d1103b0">   42</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_composite_data.html#a9a498eb8ee84ea740302d8953d1103b0">getNumberCharsPerCompositeData</a>() = 0;</div>
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+</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>  } <span class="comment">// namespace dftUtils</span></div>
+</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_COMPOSITEDATA_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_composite_data_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_composite_data.html">dftfe::dftUtils::CompositeData</a></div><div class="ttdef"><b>Definition</b> CompositeData.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_composite_data_html_a1702165bc6bd0098bab2034e88cba916"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_composite_data.html#a1702165bc6bd0098bab2034e88cba916">dftfe::dftUtils::CompositeData::getCharArray</a></div><div class="ttdeci">virtual void getCharArray(char *data)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_composite_data_html_a9a498eb8ee84ea740302d8953d1103b0"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_composite_data.html#a9a498eb8ee84ea740302d8953d1103b0">dftfe::dftUtils::CompositeData::getNumberCharsPerCompositeData</a></div><div class="ttdeci">virtual int getNumberCharsPerCompositeData()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_composite_data_html_ab637524ec4fa72ee7fd108069ac48f71"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_composite_data.html#ab637524ec4fa72ee7fd108069ac48f71">dftfe::dftUtils::CompositeData::getMPIDataType</a></div><div class="ttdeci">virtual void getMPIDataType(MPI_Datatype *mpi_datatype)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_composite_data_html_abf075a97ea1ac713b7ecfbbc33c95e8b"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_composite_data.html#abf075a97ea1ac713b7ecfbbc33c95e8b">dftfe::dftUtils::CompositeData::CompositeData</a></div><div class="ttdeci">CompositeData()=default</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &lt;complex&gt;</code><br />
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+<p><a href="_data_type_overloads_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memitem:a4fd343c51fbbe126391b3fbbbcaa111e" id="r_a4fd343c51fbbe126391b3fbbbcaa111e"><td class="memItemLeft" align="right" valign="top">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#a4fd343c51fbbe126391b3fbbbcaa111e">dftfe::utils::complexConj</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</td></tr>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">DataTypeOverloads.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_data_type_overloads_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef dftfeDataTypeOverloads_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define dftfeDataTypeOverloads_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;complex&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>{</div>
+<div class="foldopen" id="foldopen00025" data-start="{" data-end="}">
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html">   25</a></span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>  {</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00028" data-start="{" data-end="}">
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">   28</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>    {</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    }</div>
+</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keyword">inline</span> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00034" data-start="{" data-end="}">
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a329fee6055d6ab0349e28d73e2cc39cb">   34</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>(<span class="keyword">const</span> <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>;</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>    }</div>
+</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span> </div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00040" data-start="{" data-end="}">
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a17e0aa81a720251abed8169ac0270117">   40</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>(<span class="keyword">const</span> std::complex&lt;double&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    {</div>
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+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    }</div>
+</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    <span class="keyword">inline</span> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00046" data-start="{" data-end="}">
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac842eff416fd8183670411de8a30bfc4">   46</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>(<span class="keyword">const</span> std::complex&lt;float&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    {</div>
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+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    }</div>
+</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00052" data-start="{" data-end="}">
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">   52</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    {</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keywordflow">return</span> 0;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    }</div>
+</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>    <span class="keyword">inline</span> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00059" data-start="{" data-end="}">
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ab16e4e326821b23e375effb6110d9e8c">   59</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>(<span class="keyword">const</span> <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    {</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      <span class="keywordflow">return</span> 0;</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    }</div>
+</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00065" data-start="{" data-end="}">
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ae35ca17dde4837542c9a9ed655127fb0">   65</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>(<span class="keyword">const</span> std::complex&lt;double&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>    {</div>
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+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    }</div>
+</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <span class="keyword">inline</span> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00071" data-start="{" data-end="}">
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a67ad4aadd9aae23351fae41a01e3545a">   71</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>(<span class="keyword">const</span> std::complex&lt;float&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>    {</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>.imag();</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    }</div>
+</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00077" data-start="{" data-end="}">
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a053e2c730762866c294a4f28ab31b2b9">   77</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a053e2c730762866c294a4f28ab31b2b9">complexConj</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    {</div>
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+</div>
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+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>    <span class="keyword">inline</span> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00083" data-start="{" data-end="}">
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac352935e73b5afc211a924fa31515b7f">   83</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a053e2c730762866c294a4f28ab31b2b9">complexConj</a>(<span class="keyword">const</span> <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    {</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>;</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    }</div>
+</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <span class="keyword">inline</span> std::complex&lt;double&gt;</div>
+<div class="foldopen" id="foldopen00089" data-start="{" data-end="}">
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a673e365a8a9717b15757d5c55860b866">   89</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a053e2c730762866c294a4f28ab31b2b9">complexConj</a>(<span class="keyword">const</span> std::complex&lt;double&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>    {</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>      <span class="keywordflow">return</span> std::conj(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>);</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    }</div>
+</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span> </div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <span class="keyword">inline</span> std::complex&lt;float&gt;</div>
+<div class="foldopen" id="foldopen00095" data-start="{" data-end="}">
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a4fd343c51fbbe126391b3fbbbcaa111e">   95</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a053e2c730762866c294a4f28ab31b2b9">complexConj</a>(<span class="keyword">const</span> std::complex&lt;float&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>    {</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <span class="keywordflow">return</span> std::conj(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>);</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    }</div>
+</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>  } <span class="comment">// namespace utils</span></div>
+</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a053e2c730762866c294a4f28ab31b2b9"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a053e2c730762866c294a4f28ab31b2b9">dftfe::utils::complexConj</a></div><div class="ttdeci">double complexConj(const double x)</div><div class="ttdef"><b>Definition</b> DataTypeOverloads.h:77</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_aed61a5800334465a12d3b74a1d05e276"><div class="ttname"><a href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">dftfe::utils::imagPart</a></div><div class="ttdeci">double imagPart(const double x)</div><div class="ttdef"><b>Definition</b> DataTypeOverloads.h:52</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_af397c74986c0a3da6b343a3f8cfb3d27"><div class="ttname"><a href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">dftfe::utils::realPart</a></div><div class="ttdeci">double realPart(const double x)</div><div class="ttdef"><b>Definition</b> DataTypeOverloads.h:28</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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diff --git a/_device_a_p_i_calls_8h.html b/_device_a_p_i_calls_8h.html
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+<title>DFT-FE: workspace/include/DeviceAPICalls.h File Reference</title>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+});
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+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">DeviceAPICalls.h File Reference</div></div>
+</div><!--header-->
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+
+<p><a href="_device_a_p_i_calls_8h_source.html">Go to the source code of this file.</a></p>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+</html>
diff --git a/_device_a_p_i_calls_8h_source.html b/_device_a_p_i_calls_8h_source.html
new file mode 100644
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@@ -0,0 +1,275 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta name="generator" content="Doxygen 1.10.0"/>
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+<title>DFT-FE: workspace/include/DeviceAPICalls.h Source File</title>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">DeviceAPICalls.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_a_p_i_calls_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span> </div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="preprocessor">#  ifndef dftfeDeviceAPICalls_H</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="preprocessor">#    define dftfeDeviceAPICalls_H</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span> </div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="preprocessor">#    include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="preprocessor">#    include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span>{</div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span>  {</div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span>    deviceReset();</div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span> </div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span>    deviceMemGetInfo(std::size_t *free, std::size_t *total);</div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span>    getDeviceCount(<span class="keywordtype">int</span> *count);</div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span>    getDevice(<span class="keywordtype">int</span> *deviceId);</div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>    setDevice(<span class="keywordtype">int</span> deviceId);</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>    deviceMalloc(<span class="keywordtype">void</span> **devPtr, std::size_t size);</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    deviceMemset(<span class="keywordtype">void</span> *devPtr, <span class="keywordtype">int</span> value, std::size_t count);</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment"></span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     * @brief</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     * @param devPtr</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     * @param value</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     * @param size</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    deviceSetValue(ValueType *devPtr, ValueType value, std::size_t size);</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    deviceFree(<span class="keywordtype">void</span> *devPtr);</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    deviceHostMalloc(<span class="keywordtype">void</span> **hostPtr, std::size_t size);</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>    deviceHostFree(<span class="keywordtype">void</span> *hostPtr);</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment"></span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * @brief Copy array from device to host</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    deviceMemcpyD2H(<span class="keywordtype">void</span> *dst, <span class="keyword">const</span> <span class="keywordtype">void</span> *src, std::size_t count);</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment"></span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * @brief Copy array from device to device</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    deviceMemcpyD2D(<span class="keywordtype">void</span> *dst, <span class="keyword">const</span> <span class="keywordtype">void</span> *src, std::size_t count);</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment"></span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * @brief Copy array from host to device</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    deviceMemcpyH2D(<span class="keywordtype">void</span> *dst, <span class="keyword">const</span> <span class="keywordtype">void</span> *src, std::size_t count);</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment"></span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     * @brief Copy 2D array from device to host</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    deviceMemcpyD2H_2D(<span class="keywordtype">void</span> *      dst,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>                       std::size_t dpitch,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>                       <span class="keyword">const</span> <span class="keywordtype">void</span> *src,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>                       std::size_t spitch,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>                       std::size_t width,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>                       std::size_t height);</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment"></span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     * @brief Copy 2D array from device to device</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>    deviceMemcpyD2D_2D(<span class="keywordtype">void</span> *      dst,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>                       std::size_t dpitch,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>                       <span class="keyword">const</span> <span class="keywordtype">void</span> *src,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>                       std::size_t spitch,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>                       std::size_t width,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>                       std::size_t height);</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment"></span> </div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * @brief Copy 2D array from host to device</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    deviceMemcpyH2D_2D(<span class="keywordtype">void</span> *      dst,</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>                       std::size_t dpitch,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>                       <span class="keyword">const</span> <span class="keywordtype">void</span> *src,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>                       std::size_t spitch,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>                       std::size_t width,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>                       std::size_t height);</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment"></span> </div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * @brief HOST-DEVICE synchronization</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>    deviceSynchronize();</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment"></span> </div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * @brief Copy array from device to host</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>    deviceMemcpyAsyncD2H(<span class="keywordtype">void</span> *         dst,</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>                         <span class="keyword">const</span> <span class="keywordtype">void</span> *   src,</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>                         std::size_t    count,</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>                         <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a> stream = 0);</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment"></span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     * @brief Copy array from device to device</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    deviceMemcpyAsyncD2D(<span class="keywordtype">void</span> *         dst,</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>                         <span class="keyword">const</span> <span class="keywordtype">void</span> *   src,</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>                         std::size_t    count,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>                         <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a> stream = 0);</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment"></span> </div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     * @brief Copy array from host to device</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    deviceMemcpyAsyncH2D(<span class="keywordtype">void</span> *         dst,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>                         <span class="keyword">const</span> <span class="keywordtype">void</span> *   src,</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>                         std::size_t    count,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>                         <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a> stream = 0);</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span> </div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span> </div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>    deviceStreamCreate(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a> *pStream, <span class="keyword">const</span> <span class="keywordtype">bool</span> nonBlocking = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span> </div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>    deviceStreamDestroy(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a> stream);</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span> </div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>    deviceStreamSynchronize(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a> stream);</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span> </div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>    deviceEventCreate(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">deviceEvent_t</a> *pEvent);</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>    deviceEventDestroy(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">deviceEvent_t</a> event);</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>    deviceEventRecord(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">deviceEvent_t</a> event, <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a> stream = 0);</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span> </div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>    deviceEventSynchronize(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">deviceEvent_t</a> event);</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span> </div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>    deviceStreamWaitEvent(<a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a> stream,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>                          <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">deviceEvent_t</a>  event,</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>                          <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   flags = 0);</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span> </div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="preprocessor">#  endif </span><span class="comment">// dftfeDeviceAPICalls_H</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="preprocessor">#endif   </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a2b2a1a01dc4a11ca4e17c2db2f6fc47c"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">dftfe::utils::deviceError_t</a></div><div class="ttdeci">cudaError_t deviceError_t</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:26</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a362c66eeb8e42fff4c502fa634674ca7"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">dftfe::utils::deviceStream_t</a></div><div class="ttdeci">cudaStream_t deviceStream_t</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:27</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ac35c66ab86da7f663b20739f01edf548"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">dftfe::utils::deviceEvent_t</a></div><div class="ttdeci">cudaEvent_t deviceEvent_t</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:28</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/_device_blas_wrapper_8h.html b/_device_blas_wrapper_8h.html
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+<title>DFT-FE: workspace/include/DeviceBlasWrapper.h File Reference</title>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- end header part -->
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+</div>
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+  <div class="headertitle"><div class="title">DeviceBlasWrapper.h File Reference</div></div>
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diff --git a/_device_blas_wrapper_8h_source.html b/_device_blas_wrapper_8h_source.html
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@@ -0,0 +1,422 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: workspace/include/DeviceBlasWrapper.h Source File</title>
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+<script type="text/javascript" src="jquery.js"></script>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
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+  <div class="headertitle"><div class="title">DeviceBlasWrapper.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_blas_wrapper_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#  ifndef dftfeDeviceBlasWrapper_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#    define dftfeDeviceBlasWrapper_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &lt;complex&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  {</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <span class="keyword">namespace </span>deviceBlasWrapper</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    {</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#    ifdef DFTFE_WITH_DEVICE_AMD</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>      initialize();</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="preprocessor">#    endif</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      create(deviceBlasHandle_t *pHandle);</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>      destroy(deviceBlasHandle_t handle);</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>      setStream(deviceBlasHandle_t handle, deviceStream_t stream);</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="preprocessor">#    ifdef DFTFE_WITH_DEVICE_LANG_CUDA</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      setMathMode(deviceBlasHandle_t handle, deviceBlasMath_t mathMode);</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="preprocessor">#    endif</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      copy(deviceBlasHandle_t handle,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>           <span class="keywordtype">int</span>                n,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>           <span class="keywordtype">int</span>                incx,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>           <span class="keywordtype">double</span> *           y,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>           <span class="keywordtype">int</span>                incy);</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      nrm2(deviceBlasHandle_t handle,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>           <span class="keywordtype">int</span>                n,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>           <span class="keywordtype">int</span>                incx,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>           <span class="keywordtype">double</span> *           result);</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      dot(deviceBlasHandle_t handle,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>          <span class="keywordtype">int</span>                n,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>          <span class="keywordtype">int</span>                incx,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *     y,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>          <span class="keywordtype">int</span>                incy,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>          <span class="keywordtype">double</span> *           result);</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span> </div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      axpy(deviceBlasHandle_t handle,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>           <span class="keywordtype">int</span>                n,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     alpha,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *     x,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>           <span class="keywordtype">int</span>                incx,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>           <span class="keywordtype">double</span> *           y,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>           <span class="keywordtype">int</span>                incy);</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
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+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      gemm(deviceBlasHandle_t    handle,</div>
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+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>           deviceBlasOperation_t transb,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>           <span class="keywordtype">int</span>                   m,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>           <span class="keywordtype">int</span>                   n,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>           <span class="keywordtype">int</span>                   k,</div>
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+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *        B,</div>
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+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *        beta,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>           <span class="keywordtype">double</span> *              C,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>           <span class="keywordtype">int</span>                   ldc);</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span> </div>
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+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      gemm(deviceBlasHandle_t    handle,</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>           deviceBlasOperation_t transa,</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>           deviceBlasOperation_t transb,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>           <span class="keywordtype">int</span>                   m,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>           <span class="keywordtype">int</span>                   n,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>           <span class="keywordtype">int</span>                   k,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *         alpha,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *         A,</div>
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+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *         B,</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>           <span class="keywordtype">int</span>                   ldb,</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *         beta,</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>           <span class="keywordtype">float</span> *               C,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>           <span class="keywordtype">int</span>                   ldc);</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span> </div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>      gemm(deviceBlasHandle_t          handle,</div>
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+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>           <span class="keywordtype">int</span>                         m,</div>
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+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>           <span class="keywordtype">int</span>                         k,</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
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+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *B,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>           <span class="keywordtype">int</span>                         ldb,</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>           std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>           <span class="keywordtype">int</span>                         ldc);</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span> </div>
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+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>      gemm(deviceBlasHandle_t         handle,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>           deviceBlasOperation_t      transa,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>           deviceBlasOperation_t      transb,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>           <span class="keywordtype">int</span>                        m,</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>           <span class="keywordtype">int</span>                        n,</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>           <span class="keywordtype">int</span>                        k,</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
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+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *B,</div>
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+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>           std::complex&lt;float&gt; *      C,</div>
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+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span> </div>
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+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>                  deviceBlasOperation_t transa,</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>                  deviceBlasOperation_t transb,</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>                  <span class="keywordtype">int</span>                   m,</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>                  <span class="keywordtype">int</span>                   n,</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>                  <span class="keywordtype">int</span>                   k,</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>                  <span class="keyword">const</span> <span class="keywordtype">double</span> *        alpha,</div>
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+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>                  <span class="keywordtype">int</span>                   batchCount);</div>
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+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>                  deviceBlasOperation_t       transb,</div>
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+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>                  <span class="keywordtype">int</span>                         n,</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>                  <span class="keywordtype">int</span>                         k,</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>                  <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>                  <span class="keyword">const</span> std::complex&lt;double&gt; *Aarray[],</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>                  <span class="keywordtype">int</span>                         lda,</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>                  <span class="keyword">const</span> std::complex&lt;double&gt; *Barray[],</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>                  <span class="keywordtype">int</span>                         ldb,</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>                  <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>                  std::complex&lt;double&gt; *      Carray[],</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>                  <span class="keywordtype">int</span>                         ldc,</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>                  <span class="keywordtype">int</span>                         batchCount);</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span> </div>
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+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>      gemmStridedBatched(deviceBlasHandle_t    handle,</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>                         deviceBlasOperation_t transa,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>                         deviceBlasOperation_t transb,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>                         <span class="keywordtype">int</span>                   m,</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>                         <span class="keywordtype">int</span>                   n,</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>                         <span class="keywordtype">int</span>                   k,</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>                         <span class="keyword">const</span> <span class="keywordtype">double</span> *        alpha,</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>                         <span class="keyword">const</span> <span class="keywordtype">double</span> *        A,</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>                         <span class="keywordtype">int</span>                   lda,</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>         strideA,</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>                         <span class="keyword">const</span> <span class="keywordtype">double</span> *        B,</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>                         <span class="keywordtype">int</span>                   ldb,</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>         strideB,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>                         <span class="keyword">const</span> <span class="keywordtype">double</span> *        beta,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>                         <span class="keywordtype">double</span> *              C,</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>                         <span class="keywordtype">int</span>                   ldc,</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>         strideC,</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>                         <span class="keywordtype">int</span>                   batchCount);</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span> </div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span> </div>
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+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>                         deviceBlasOperation_t transb,</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>                         <span class="keywordtype">int</span>                   m,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>                         <span class="keywordtype">int</span>                   n,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>                         <span class="keywordtype">int</span>                   k,</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>                         <span class="keyword">const</span> <span class="keywordtype">float</span> *         alpha,</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>                         <span class="keyword">const</span> <span class="keywordtype">float</span> *         A,</div>
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+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>                         <span class="keyword">const</span> <span class="keywordtype">float</span> *         B,</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>                         <span class="keywordtype">int</span>                   ldb,</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>         strideB,</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>                         <span class="keyword">const</span> <span class="keywordtype">float</span> *         beta,</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>                         <span class="keywordtype">float</span> *               C,</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>                         <span class="keywordtype">int</span>                   ldc,</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>         strideC,</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>                         <span class="keywordtype">int</span>                   batchCount);</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span> </div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>      gemmStridedBatched(deviceBlasHandle_t          handle,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>                         deviceBlasOperation_t       transa,</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>                         deviceBlasOperation_t       transb,</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>                         <span class="keywordtype">int</span>                         m,</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>                         <span class="keywordtype">int</span>                         n,</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>                         <span class="keywordtype">int</span>                         k,</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>                         <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>                         <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>                         <span class="keywordtype">int</span>                         lda,</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>               strideA,</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>                         <span class="keyword">const</span> std::complex&lt;double&gt; *B,</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>                         <span class="keywordtype">int</span>                         ldb,</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>               strideB,</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>                         <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>                         std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>                         <span class="keywordtype">int</span>                         ldc,</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>               strideC,</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>                         <span class="keywordtype">int</span>                         batchCount);</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span> </div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>      gemmStridedBatched(deviceBlasHandle_t         handle,</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>                         deviceBlasOperation_t      transa,</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>                         deviceBlasOperation_t      transb,</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>                         <span class="keywordtype">int</span>                        m,</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>                         <span class="keywordtype">int</span>                        n,</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>                         <span class="keywordtype">int</span>                        k,</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>                         <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>                         <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span>                         <span class="keywordtype">int</span>                        lda,</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>              strideA,</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>                         <span class="keyword">const</span> std::complex&lt;float&gt; *B,</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>                         <span class="keywordtype">int</span>                        ldb,</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>              strideB,</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>                         <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span>                         std::complex&lt;float&gt; *      C,</div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>                         <span class="keywordtype">int</span>                        ldc,</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>                         <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span>              strideC,</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>                         <span class="keywordtype">int</span>                        batchCount);</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span> </div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>      gemv(deviceBlasHandle_t    handle,</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>           deviceBlasOperation_t trans,</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>           <span class="keywordtype">int</span>                   m,</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>           <span class="keywordtype">int</span>                   n,</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *        alpha,</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *        A,</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>           <span class="keywordtype">int</span>                   lda,</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *        x,</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>           <span class="keywordtype">int</span>                   incx,</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *        beta,</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>           <span class="keywordtype">double</span> *              y,</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>           <span class="keywordtype">int</span>                   incy);</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span> </div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>      gemv(deviceBlasHandle_t    handle,</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>           deviceBlasOperation_t trans,</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>           <span class="keywordtype">int</span>                   m,</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>           <span class="keywordtype">int</span>                   n,</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *         alpha,</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *         A,</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>           <span class="keywordtype">int</span>                   lda,</div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *         x,</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span>           <span class="keywordtype">int</span>                   incx,</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *         beta,</div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>           <span class="keywordtype">float</span> *               y,</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>           <span class="keywordtype">int</span>                   incy);</div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span> </div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>      gemv(deviceBlasHandle_t          handle,</div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span>           deviceBlasOperation_t       trans,</div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span>           <span class="keywordtype">int</span>                         m,</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span>           <span class="keywordtype">int</span>                         n,</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>           <span class="keywordtype">int</span>                         lda,</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>           <span class="keywordtype">int</span>                         incx,</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>           std::complex&lt;double&gt; *      y,</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>           <span class="keywordtype">int</span>                         incy);</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span> </div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span>      gemv(deviceBlasHandle_t         handle,</div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span>           deviceBlasOperation_t      trans,</div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>           <span class="keywordtype">int</span>                        m,</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>           <span class="keywordtype">int</span>                        n,</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span>           <span class="keywordtype">int</span>                        lda,</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *x,</div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>           <span class="keywordtype">int</span>                        incx,</div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>           std::complex&lt;float&gt; *      y,</div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>           <span class="keywordtype">int</span>                        incy);</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span> </div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span> </div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span>    } <span class="comment">// namespace deviceBlasWrapper</span></div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span>  }   <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span> </div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span><span class="preprocessor">#  endif </span><span class="comment">// dftfeDeviceBlasWrapper_H</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="preprocessor">#endif   </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a372360055d05c634e3656e4dc4e8982d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">dftfe::utils::deviceBlasStatus_t</a></div><div class="ttdeci">cublasStatus_t deviceBlasStatus_t</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:38</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: workspace/include/DeviceDataTypeOverloads.cu.h File Reference</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="textblock"><code>#include &lt;complex&gt;</code><br />
+<code>#include &lt;cuComplex.h&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
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+<tr class="memitem:aaacbda8d186e1962f22208254b090057" id="r_aaacbda8d186e1962f22208254b090057"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#aaacbda8d186e1962f22208254b090057">dftfe::utils::makeComplex</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>)</td></tr>
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+<a href="_device_data_type_overloads_8cu_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
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+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef dftfeDeviceDataTypeOverloads_cuh</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define dftfeDeviceDataTypeOverloads_cuh</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;complex&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;cuComplex.h&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  {</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>    __forceinline__ __device__ cuDoubleComplex</div>
+<div class="foldopen" id="foldopen00029" data-start="{" data-end="}">
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aaacbda8d186e1962f22208254b090057">   29</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#aaacbda8d186e1962f22208254b090057">makeComplex</a>(<span class="keywordtype">double</span> <a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <span class="keywordtype">double</span> <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>)</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>);</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    }</div>
+</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span> </div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00035" data-start="{" data-end="}">
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a8ac6e6cb2cd0588d689befc8ef434e04">   35</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#aaacbda8d186e1962f22208254b090057">makeComplex</a>(<span class="keywordtype">float</span> <a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <span class="keywordtype">float</span> <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>)</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    {</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuFloatComplex</a>(<a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>);</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    }</div>
+</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <span class="comment">// copyValue for homogeneous types</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00044" data-start="{" data-end="}">
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">   44</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    {</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    }</div>
+</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00050" data-start="{" data-end="}">
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aa62ba3f486de8602c6714ad814ac8b7d">   50</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    {</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    }</div>
+</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00056" data-start="{" data-end="}">
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#abbd62a194d6e755b4244990590514771">   56</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    {</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    }</div>
+</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00062" data-start="{" data-end="}">
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ad642a6592074ff59592a482383d19240">   62</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    {</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>    }</div>
+</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <span class="comment">// copyValue for heteregenous types</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00071" data-start="{" data-end="}">
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a4854f3648ec34c4df9a4b546eade78c5">   71</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>    {</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    }</div>
+</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00077" data-start="{" data-end="}">
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a7cfc456950459801afaf21bf2b03e470">   77</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    {</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>    }</div>
+</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span> </div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00083" data-start="{" data-end="}">
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a97b7ee5b1ba526695fa88a591ddbd6d8">   83</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    {</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    }</div>
+</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00089" data-start="{" data-end="}">
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#adc6b68aa7d6871a7a255c164b3468028">   89</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>    {</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    }</div>
+</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span> </div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00095" data-start="{" data-end="}">
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a79f307f373152b7a11b3cb370114c310">   95</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>    {</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, 0);</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    }</div>
+</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00101" data-start="{" data-end="}">
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a1ea0aa4dc8f973de69fffcb53eb6d100">  101</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    {</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, 0);</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    }</div>
+</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00107" data-start="{" data-end="}">
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ab0bae0eb8544b97400b79d90a88e1ef1">  107</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>    {</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, 0);</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    }</div>
+</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span> </div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00113" data-start="{" data-end="}">
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a52c374519930b83c7ee4f8fa15f6122d">  113</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>    {</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, 0);</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>    }</div>
+</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span> </div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>    <span class="comment">// real part obverloads</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00121" data-start="{" data-end="}">
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">  121</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">realPartDevice</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    {</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    }</div>
+</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span> </div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00127" data-start="{" data-end="}">
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a7ac38ab177210ca02e546c0db8101f5c">  127</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">realPartDevice</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    {</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    }</div>
+</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00133" data-start="{" data-end="}">
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ae98b64c742276241ee15b1973725ecbd">  133</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">realPartDevice</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>    {</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    }</div>
+</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span> </div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00139" data-start="{" data-end="}">
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a802442d76e55dbea34797983807d3671">  139</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">realPartDevice</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    {</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>    }</div>
+</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span> </div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>    <span class="comment">// imag part obverloads</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span> </div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00147" data-start="{" data-end="}">
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">  147</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">imagPartDevice</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>    {</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>      <span class="keywordflow">return</span> 0;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>    }</div>
+</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span> </div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00153" data-start="{" data-end="}">
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#abeb54dc4120086f8f229e70c3b17f018">  153</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">imagPartDevice</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    {</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>      <span class="keywordflow">return</span> 0;</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>    }</div>
+</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00159" data-start="{" data-end="}">
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a0b3337020d958b4d0502192cc844f6d7">  159</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">imagPartDevice</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>    {</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>    }</div>
+</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span> </div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00165" data-start="{" data-end="}">
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aa9ba4a8a0b7a5ee4808e84cbf398efaa">  165</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">imagPartDevice</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>    {</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y;</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>    }</div>
+</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span> </div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>    <span class="comment">// abs obverloads</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00173" data-start="{" data-end="}">
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">  173</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">abs</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>    {</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fabs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>    }</div>
+</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span> </div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00179" data-start="{" data-end="}">
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ad5f75e28a1997f91f2e31ad20bc52658">  179</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">abs</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>    {</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fabs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>    }</div>
+</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span> </div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00185" data-start="{" data-end="}">
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aac862b56ee93ec676261fd3b30d0eb72">  185</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">abs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>    {</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCabs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>    }</div>
+</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span> </div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00191" data-start="{" data-end="}">
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac210a8f535f05ab1217533db3f485875">  191</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">abs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>    {</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCabsf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>    }</div>
+</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span> </div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>    <span class="comment">// conjugate overloads</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span> </div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00201" data-start="{" data-end="}">
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">  201</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>    {</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>    }</div>
+</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span> </div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00207" data-start="{" data-end="}">
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a8217fa4de50b36f38dd6a8f06a77ca09">  207</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>    {</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>    }</div>
+</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span> </div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00213" data-start="{" data-end="}">
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a6f5e0d52f3c1b6adefbf0981d32cdd27">  213</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>    {</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>    }</div>
+</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span> </div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00219" data-start="{" data-end="}">
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aea1debf65a9b4b656ce9fb003fff0573">  219</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>    {</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>    }</div>
+</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00224" data-start="{" data-end="}">
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aa030736e1b3c288db0a57d8ad720cb21">  224</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>    {</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>    }</div>
+</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span> </div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00230" data-start="{" data-end="}">
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#af3493ccad6dd3f957073ac9035e0b0c5">  230</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>    {</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuConj</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>    }</div>
+</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span> </div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00236" data-start="{" data-end="}">
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a112447bc04ec4868dc5c702a40d6ea72">  236</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>    {</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuConjf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>    }</div>
+</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span> </div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span> </div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>    <span class="comment">// mult for real homogeneous types e.g. (double, double)</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00246" data-start="{" data-end="}">
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">  246</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>    {</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>    }</div>
+</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span> </div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00252" data-start="{" data-end="}">
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#adcda956285358e48e0c816e0724ce0e0">  252</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span>    {</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>    }</div>
+</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span> </div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00258" data-start="{" data-end="}">
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a3026372ab6ab0625ee78b56505cd4520">  258</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>    {</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>    }</div>
+</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span> </div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00264" data-start="{" data-end="}">
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#afb52371cacad3bbd6f7d7a1066cda349">  264</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>    {</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>    }</div>
+</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span> </div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00270" data-start="{" data-end="}">
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a0ecbb7d7ee9ef5b7c940c2ca8c72fa6c">  270</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>    {</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>    }</div>
+</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span> </div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00276" data-start="{" data-end="}">
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ae5c706e906bb78fa6967057ce9ee4486">  276</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span>    {</div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>    }</div>
+</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span> </div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00282" data-start="{" data-end="}">
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a4dca74c83a4e7f6888558c68d68913d8">  282</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>    {</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span>    }</div>
+</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span> </div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span> </div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>    <span class="comment">// mult for complex homogenous types</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span>    <span class="comment">// (e.g., cuDoubleComplex and cuDoubleComplex)</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00293" data-start="{" data-end="}">
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aedb9ad40e707fe086a4e91668bafba3a">  293</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span>    {</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCmul</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>    }</div>
+</div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span> </div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00299" data-start="{" data-end="}">
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a374ca5a1a4ffd39b8d515e7fd87f68f3">  299</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>    {</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCmulf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>    }</div>
+</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span> </div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span> </div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span>    <span class="comment">// mult for complex heterogeneous types e.g. (cuDoubleComplex,</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span>    <span class="comment">// cuFloatComplex)</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00310" data-start="{" data-end="}">
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a72b128596ee1a77af07d94093bfa111f">  310</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span>    {</div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCmul</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span>    }</div>
+</div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span> </div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00316" data-start="{" data-end="}">
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a612a0c9d9e701debb83e871bcd2ca8ce">  316</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>    {</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCmul</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y));</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span>    }</div>
+</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span> </div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span> </div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>    <span class="comment">// mult for real-complex heterogeneous types e.g. (double, cuFloatComplex)</span></div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00326" data-start="{" data-end="}">
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac36334b69f52959d0b239df89f442e47">  326</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span>    {</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span>    }</div>
+</div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span> </div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00332" data-start="{" data-end="}">
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aeb1e15224578717c7339307a78876021">  332</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span>    {</div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span>    }</div>
+</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span> </div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00338" data-start="{" data-end="}">
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a6583040a0867baf045ac03dbf8517d5e">  338</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span>    {</div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span>    }</div>
+</div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span> </div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00344" data-start="{" data-end="}">
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a3670a509193257192d8c11e7d66a2a30">  344</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span>    {</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>    }</div>
+</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span> </div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00350" data-start="{" data-end="}">
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#adc2942c935ac70e8033df8dc5f11a740">  350</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span>    {</div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span>    }</div>
+</div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span> </div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00356" data-start="{" data-end="}">
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a6bf7537ab0a41ee8982926efe3656365">  356</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span>    {</div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span>    }</div>
+</div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span> </div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span> </div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00363" data-start="{" data-end="}">
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">  363</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span>    {</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>    }</div>
+</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span> </div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00369" data-start="{" data-end="}">
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a2623da22f7339d437a74d522f82de091">  369</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span>    {</div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span>    }</div>
+</div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span> </div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00375" data-start="{" data-end="}">
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac443f7bad8b193e75bce01aa7e78c0ac">  375</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>    {</div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span>    }</div>
+</div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span> </div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00381" data-start="{" data-end="}">
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a8ccd8a376c30e8fc684b8e5127610c94">  381</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>    {</div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>    }</div>
+</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span> </div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00387" data-start="{" data-end="}">
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aef51a86e8e4694d81ec922228d4533d2">  387</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span>    {</div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span>    }</div>
+</div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span> </div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00393" data-start="{" data-end="}">
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a52224f6d3e567218e6d58a3bd2249d2d">  393</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span>    {</div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCadd</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span>    }</div>
+</div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span> </div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span> </div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00400" data-start="{" data-end="}">
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#abbf68a475588415614dabd9492947c57">  400</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span>    {</div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCaddf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span>    }</div>
+</div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span> </div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00406" data-start="{" data-end="}">
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#af5a26b2a5f36e02618d8f74023aebdf2">  406</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span>    {</div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span>    }</div>
+</div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span> </div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00412" data-start="{" data-end="}">
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ab61300f5261d90f8ea1e4545016caaaa">  412</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span>    {</div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span>    }</div>
+</div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span> </div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00418" data-start="{" data-end="}">
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a9f874d61b3ce99f7b7e8202c15e39ba5">  418</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span>    {</div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCadd</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y));</div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span>    }</div>
+</div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span> </div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span> </div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00425" data-start="{" data-end="}">
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a5070f39e31a2a8ac91e16dec44eb156c">  425</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span>    {</div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCadd</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span>    }</div>
+</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span> </div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span> </div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00432" data-start="{" data-end="}">
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">  432</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span>    {</div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span>    }</div>
+</div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span> </div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00438" data-start="{" data-end="}">
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a1699f57dc042ff557bbfa7a4e7e23df4">  438</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span>    {</div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span>    }</div>
+</div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span> </div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00444" data-start="{" data-end="}">
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a744899fe3b270ebc6edb4b69e421f388">  444</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span>    {</div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span>    }</div>
+</div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span> </div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00450" data-start="{" data-end="}">
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aa6d08db45bf1cf423ffa40bac9ce9d81">  450</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span>    {</div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span>    }</div>
+</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span> </div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00456" data-start="{" data-end="}">
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aef3b80be11f8a00381b3ebceda0c624c">  456</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span>    {</div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span>    }</div>
+</div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span> </div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00462" data-start="{" data-end="}">
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a4579dcf361aa52d65dcc250cde628587">  462</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span>    {</div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCsub</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span>    }</div>
+</div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span> </div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00468" data-start="{" data-end="}">
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ad93526c8e042450872672c296ba335ec">  468</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span>    {</div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCsubf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span>    }</div>
+</div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span> </div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00474" data-start="{" data-end="}">
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">  474</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span>    {</div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span>    }</div>
+</div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span> </div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00480" data-start="{" data-end="}">
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#afbe3ab98871188f2072f0c8ae8ce0ea5">  480</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span>    {</div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span>    }</div>
+</div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span> </div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno">  485</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00486" data-start="{" data-end="}">
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aaaa3834250738a4e827f814afe9d1ef6">  486</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span>    {</div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno">  489</span>    }</div>
+</div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span> </div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno">  491</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00492" data-start="{" data-end="}">
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a2279979c305e7d21536f97cdaba40025">  492</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span>    {</div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span>    }</div>
+</div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span> </div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00498" data-start="{" data-end="}">
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a5e6b0c385de12d535e094888f26c3b39">  498</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span>    {</div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno">  501</span>    }</div>
+</div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno">  502</span> </div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno">  503</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00504" data-start="{" data-end="}">
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#adee51576c4cec1272ee43678ccda2637">  504</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno">  505</span>    {</div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno">  506</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCdiv</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span>    }</div>
+</div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span> </div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno">  509</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00510" data-start="{" data-end="}">
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a8517d2be1bf5a5ed00e292cec4bfc038">  510</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span>    {</div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno">  512</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCdivf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>    }</div>
+</div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno">  514</span> </div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span>    <span class="comment">// div for complex heterogeneous types e.g. (cuDoubleComplex,</span></div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span>    <span class="comment">// cuFloatComplex)</span></div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00520" data-start="{" data-end="}">
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#afff417d04e7f7dc68b6a663e270f6d78">  520</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno">  521</span>    {</div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCdiv</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span>    }</div>
+</div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span> </div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00526" data-start="{" data-end="}">
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a5805153eea93d364381bb618daed0675">  526</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno">  527</span>    {</div>
+<div class="line"><a id="l00528" name="l00528"></a><span class="lineno">  528</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuCdiv</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y));</div>
+<div class="line"><a id="l00529" name="l00529"></a><span class="lineno">  529</span>    }</div>
+</div>
+<div class="line"><a id="l00530" name="l00530"></a><span class="lineno">  530</span> </div>
+<div class="line"><a id="l00531" name="l00531"></a><span class="lineno">  531</span> </div>
+<div class="line"><a id="l00532" name="l00532"></a><span class="lineno">  532</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00533" name="l00533"></a><span class="lineno">  533</span>    <span class="comment">// div for real-complex heterogeneous types e.g. (double, cuFloatComplex)</span></div>
+<div class="line"><a id="l00534" name="l00534"></a><span class="lineno">  534</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00535" name="l00535"></a><span class="lineno">  535</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00536" data-start="{" data-end="}">
+<div class="line"><a id="l00536" name="l00536"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a58c915984c57daa85d959c27ac1493ae">  536</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00537" name="l00537"></a><span class="lineno">  537</span>    {</div>
+<div class="line"><a id="l00538" name="l00538"></a><span class="lineno">  538</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00539" name="l00539"></a><span class="lineno">  539</span>    }</div>
+</div>
+<div class="line"><a id="l00540" name="l00540"></a><span class="lineno">  540</span> </div>
+<div class="line"><a id="l00541" name="l00541"></a><span class="lineno">  541</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00542" data-start="{" data-end="}">
+<div class="line"><a id="l00542" name="l00542"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#add50b4aa742683c688bd2aa4a71cc83d">  542</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00543" name="l00543"></a><span class="lineno">  543</span>    {</div>
+<div class="line"><a id="l00544" name="l00544"></a><span class="lineno">  544</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00545" name="l00545"></a><span class="lineno">  545</span>    }</div>
+</div>
+<div class="line"><a id="l00546" name="l00546"></a><span class="lineno">  546</span> </div>
+<div class="line"><a id="l00547" name="l00547"></a><span class="lineno">  547</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00548" data-start="{" data-end="}">
+<div class="line"><a id="l00548" name="l00548"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aba5a41a6b9590be1de7f01addc594a3c">  548</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00549" name="l00549"></a><span class="lineno">  549</span>    {</div>
+<div class="line"><a id="l00550" name="l00550"></a><span class="lineno">  550</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00551" name="l00551"></a><span class="lineno">  551</span>    }</div>
+</div>
+<div class="line"><a id="l00552" name="l00552"></a><span class="lineno">  552</span> </div>
+<div class="line"><a id="l00553" name="l00553"></a><span class="lineno">  553</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00554" data-start="{" data-end="}">
+<div class="line"><a id="l00554" name="l00554"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#adc7df416cd2b5ebcbb944fe3a5d28fae">  554</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00555" name="l00555"></a><span class="lineno">  555</span>    {</div>
+<div class="line"><a id="l00556" name="l00556"></a><span class="lineno">  556</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00557" name="l00557"></a><span class="lineno">  557</span>    }</div>
+</div>
+<div class="line"><a id="l00558" name="l00558"></a><span class="lineno">  558</span> </div>
+<div class="line"><a id="l00559" name="l00559"></a><span class="lineno">  559</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00560" data-start="{" data-end="}">
+<div class="line"><a id="l00560" name="l00560"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a71589022ae85f478dd3bc5828c3fc0d5">  560</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00561" name="l00561"></a><span class="lineno">  561</span>    {</div>
+<div class="line"><a id="l00562" name="l00562"></a><span class="lineno">  562</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00563" name="l00563"></a><span class="lineno">  563</span>    }</div>
+</div>
+<div class="line"><a id="l00564" name="l00564"></a><span class="lineno">  564</span> </div>
+<div class="line"><a id="l00565" name="l00565"></a><span class="lineno">  565</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00566" data-start="{" data-end="}">
+<div class="line"><a id="l00566" name="l00566"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a1a5344bc85ff5cc1b09add9f3a016522">  566</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00567" name="l00567"></a><span class="lineno">  567</span>    {</div>
+<div class="line"><a id="l00568" name="l00568"></a><span class="lineno">  568</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00569" name="l00569"></a><span class="lineno">  569</span>    }</div>
+</div>
+<div class="line"><a id="l00570" name="l00570"></a><span class="lineno">  570</span><span class="comment"></span> </div>
+<div class="line"><a id="l00571" name="l00571"></a><span class="lineno">  571</span><span class="comment">    ////</span></div>
+<div class="line"><a id="l00572" name="l00572"></a><span class="lineno">  572</span><span class="comment"></span> </div>
+<div class="line"><a id="l00573" name="l00573"></a><span class="lineno">  573</span> </div>
+<div class="line"><a id="l00574" name="l00574"></a><span class="lineno">  574</span>    <span class="keyword">inline</span> <span class="keywordtype">int</span> *</div>
+<div class="foldopen" id="foldopen00575" data-start="{" data-end="}">
+<div class="line"><a id="l00575" name="l00575"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">  575</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00576" name="l00576"></a><span class="lineno">  576</span>    {</div>
+<div class="line"><a id="l00577" name="l00577"></a><span class="lineno">  577</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00578" name="l00578"></a><span class="lineno">  578</span>    }</div>
+</div>
+<div class="line"><a id="l00579" name="l00579"></a><span class="lineno">  579</span> </div>
+<div class="line"><a id="l00580" name="l00580"></a><span class="lineno">  580</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">int</span> *</div>
+<div class="foldopen" id="foldopen00581" data-start="{" data-end="}">
+<div class="line"><a id="l00581" name="l00581"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a08df0cd4aadf5df82cec12e103e8e8b9">  581</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00582" name="l00582"></a><span class="lineno">  582</span>    {</div>
+<div class="line"><a id="l00583" name="l00583"></a><span class="lineno">  583</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00584" name="l00584"></a><span class="lineno">  584</span>    }</div>
+</div>
+<div class="line"><a id="l00585" name="l00585"></a><span class="lineno">  585</span> </div>
+<div class="line"><a id="l00586" name="l00586"></a><span class="lineno">  586</span>    <span class="keyword">inline</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *</div>
+<div class="foldopen" id="foldopen00587" data-start="{" data-end="}">
+<div class="line"><a id="l00587" name="l00587"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ae303cc24132199268684f6f3253ba75f">  587</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">long</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00588" name="l00588"></a><span class="lineno">  588</span>    {</div>
+<div class="line"><a id="l00589" name="l00589"></a><span class="lineno">  589</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00590" name="l00590"></a><span class="lineno">  590</span>    }</div>
+</div>
+<div class="line"><a id="l00591" name="l00591"></a><span class="lineno">  591</span> </div>
+<div class="line"><a id="l00592" name="l00592"></a><span class="lineno">  592</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *</div>
+<div class="foldopen" id="foldopen00593" data-start="{" data-end="}">
+<div class="line"><a id="l00593" name="l00593"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aaa3f9c9491ab01be2f4d640b978ec3a2">  593</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00594" name="l00594"></a><span class="lineno">  594</span>    {</div>
+<div class="line"><a id="l00595" name="l00595"></a><span class="lineno">  595</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00596" name="l00596"></a><span class="lineno">  596</span>    }</div>
+</div>
+<div class="line"><a id="l00597" name="l00597"></a><span class="lineno">  597</span> </div>
+<div class="line"><a id="l00598" name="l00598"></a><span class="lineno">  598</span> </div>
+<div class="line"><a id="l00599" name="l00599"></a><span class="lineno">  599</span>    <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *</div>
+<div class="foldopen" id="foldopen00600" data-start="{" data-end="}">
+<div class="line"><a id="l00600" name="l00600"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ad038cfc024c68794ab17ad3733959c4e">  600</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00601" name="l00601"></a><span class="lineno">  601</span>    {</div>
+<div class="line"><a id="l00602" name="l00602"></a><span class="lineno">  602</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00603" name="l00603"></a><span class="lineno">  603</span>    }</div>
+</div>
+<div class="line"><a id="l00604" name="l00604"></a><span class="lineno">  604</span> </div>
+<div class="line"><a id="l00605" name="l00605"></a><span class="lineno">  605</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *</div>
+<div class="foldopen" id="foldopen00606" data-start="{" data-end="}">
+<div class="line"><a id="l00606" name="l00606"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a5b40c4124ecb41075e58807876c4da30">  606</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00607" name="l00607"></a><span class="lineno">  607</span>    {</div>
+<div class="line"><a id="l00608" name="l00608"></a><span class="lineno">  608</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00609" name="l00609"></a><span class="lineno">  609</span>    }</div>
+</div>
+<div class="line"><a id="l00610" name="l00610"></a><span class="lineno">  610</span> </div>
+<div class="line"><a id="l00611" name="l00611"></a><span class="lineno">  611</span>    <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *</div>
+<div class="foldopen" id="foldopen00612" data-start="{" data-end="}">
+<div class="line"><a id="l00612" name="l00612"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a97060128d2bcb54fe8953ca50a76cac5">  612</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00613" name="l00613"></a><span class="lineno">  613</span>    {</div>
+<div class="line"><a id="l00614" name="l00614"></a><span class="lineno">  614</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00615" name="l00615"></a><span class="lineno">  615</span>    }</div>
+</div>
+<div class="line"><a id="l00616" name="l00616"></a><span class="lineno">  616</span> </div>
+<div class="line"><a id="l00617" name="l00617"></a><span class="lineno">  617</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *</div>
+<div class="foldopen" id="foldopen00618" data-start="{" data-end="}">
+<div class="line"><a id="l00618" name="l00618"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a4ba5fd4ed7fe3832648ce3396e43c950">  618</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00619" name="l00619"></a><span class="lineno">  619</span>    {</div>
+<div class="line"><a id="l00620" name="l00620"></a><span class="lineno">  620</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00621" name="l00621"></a><span class="lineno">  621</span>    }</div>
+</div>
+<div class="line"><a id="l00622" name="l00622"></a><span class="lineno">  622</span> </div>
+<div class="line"><a id="l00623" name="l00623"></a><span class="lineno">  623</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span> *</div>
+<div class="foldopen" id="foldopen00624" data-start="{" data-end="}">
+<div class="line"><a id="l00624" name="l00624"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a94b19bd8c7f3f4e8559d086805b1b2ae">  624</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00625" name="l00625"></a><span class="lineno">  625</span>    {</div>
+<div class="line"><a id="l00626" name="l00626"></a><span class="lineno">  626</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00627" name="l00627"></a><span class="lineno">  627</span>    }</div>
+</div>
+<div class="line"><a id="l00628" name="l00628"></a><span class="lineno">  628</span> </div>
+<div class="line"><a id="l00629" name="l00629"></a><span class="lineno">  629</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">double</span> *</div>
+<div class="foldopen" id="foldopen00630" data-start="{" data-end="}">
+<div class="line"><a id="l00630" name="l00630"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ae0133aebc103be688f0bb66a8204e941">  630</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00631" name="l00631"></a><span class="lineno">  631</span>    {</div>
+<div class="line"><a id="l00632" name="l00632"></a><span class="lineno">  632</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00633" name="l00633"></a><span class="lineno">  633</span>    }</div>
+</div>
+<div class="line"><a id="l00634" name="l00634"></a><span class="lineno">  634</span> </div>
+<div class="line"><a id="l00635" name="l00635"></a><span class="lineno">  635</span>    <span class="keyword">inline</span> <span class="keywordtype">float</span> *</div>
+<div class="foldopen" id="foldopen00636" data-start="{" data-end="}">
+<div class="line"><a id="l00636" name="l00636"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a0537eb04643a83ced090a5a58cd4eea6">  636</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00637" name="l00637"></a><span class="lineno">  637</span>    {</div>
+<div class="line"><a id="l00638" name="l00638"></a><span class="lineno">  638</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00639" name="l00639"></a><span class="lineno">  639</span>    }</div>
+</div>
+<div class="line"><a id="l00640" name="l00640"></a><span class="lineno">  640</span> </div>
+<div class="line"><a id="l00641" name="l00641"></a><span class="lineno">  641</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">float</span> *</div>
+<div class="foldopen" id="foldopen00642" data-start="{" data-end="}">
+<div class="line"><a id="l00642" name="l00642"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac40d9c1e4801701da9b1696d2819a220">  642</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00643" name="l00643"></a><span class="lineno">  643</span>    {</div>
+<div class="line"><a id="l00644" name="l00644"></a><span class="lineno">  644</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00645" name="l00645"></a><span class="lineno">  645</span>    }</div>
+</div>
+<div class="line"><a id="l00646" name="l00646"></a><span class="lineno">  646</span> </div>
+<div class="line"><a id="l00647" name="l00647"></a><span class="lineno">  647</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> *</div>
+<div class="foldopen" id="foldopen00648" data-start="{" data-end="}">
+<div class="line"><a id="l00648" name="l00648"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a744e1645d9ef70875849ae6f4cdfd885">  648</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00649" name="l00649"></a><span class="lineno">  649</span>    {</div>
+<div class="line"><a id="l00650" name="l00650"></a><span class="lineno">  650</span>      <span class="keywordflow">return</span> <span class="keyword">reinterpret_cast&lt;</span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> *<span class="keyword">&gt;</span>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00651" name="l00651"></a><span class="lineno">  651</span>    }</div>
+</div>
+<div class="line"><a id="l00652" name="l00652"></a><span class="lineno">  652</span> </div>
+<div class="line"><a id="l00653" name="l00653"></a><span class="lineno">  653</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> *</div>
+<div class="foldopen" id="foldopen00654" data-start="{" data-end="}">
+<div class="line"><a id="l00654" name="l00654"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aa2cd60a5b28347f01607d8b8624519a0">  654</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00655" name="l00655"></a><span class="lineno">  655</span>    {</div>
+<div class="line"><a id="l00656" name="l00656"></a><span class="lineno">  656</span>      <span class="keywordflow">return</span> <span class="keyword">reinterpret_cast&lt;</span><span class="keyword">const </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> *<span class="keyword">&gt;</span>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00657" name="l00657"></a><span class="lineno">  657</span>    }</div>
+</div>
+<div class="line"><a id="l00658" name="l00658"></a><span class="lineno">  658</span> </div>
+<div class="line"><a id="l00659" name="l00659"></a><span class="lineno">  659</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *</div>
+<div class="foldopen" id="foldopen00660" data-start="{" data-end="}">
+<div class="line"><a id="l00660" name="l00660"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#af6b64fe1e29492b52d98e01a5d1d1102">  660</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(std::complex&lt;float&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00661" name="l00661"></a><span class="lineno">  661</span>    {</div>
+<div class="line"><a id="l00662" name="l00662"></a><span class="lineno">  662</span>      <span class="keywordflow">return</span> <span class="keyword">reinterpret_cast&lt;</span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *<span class="keyword">&gt;</span>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00663" name="l00663"></a><span class="lineno">  663</span>    }</div>
+</div>
+<div class="line"><a id="l00664" name="l00664"></a><span class="lineno">  664</span> </div>
+<div class="line"><a id="l00665" name="l00665"></a><span class="lineno">  665</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *</div>
+<div class="foldopen" id="foldopen00666" data-start="{" data-end="}">
+<div class="line"><a id="l00666" name="l00666"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a49256422281abd832bf025f9b3eec849">  666</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> std::complex&lt;float&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00667" name="l00667"></a><span class="lineno">  667</span>    {</div>
+<div class="line"><a id="l00668" name="l00668"></a><span class="lineno">  668</span>      <span class="keywordflow">return</span> <span class="keyword">reinterpret_cast&lt;</span><span class="keyword">const </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *<span class="keyword">&gt;</span>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00669" name="l00669"></a><span class="lineno">  669</span>    }</div>
+</div>
+<div class="line"><a id="l00670" name="l00670"></a><span class="lineno">  670</span> </div>
+<div class="line"><a id="l00671" name="l00671"></a><span class="lineno">  671</span>    <span class="keyword">inline</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00672" data-start="{" data-end="}">
+<div class="line"><a id="l00672" name="l00672"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a543a5f6ce66449bc8a1932838adf9b7e">  672</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00673" name="l00673"></a><span class="lineno">  673</span>    {</div>
+<div class="line"><a id="l00674" name="l00674"></a><span class="lineno">  674</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00675" name="l00675"></a><span class="lineno">  675</span>    }</div>
+</div>
+<div class="line"><a id="l00676" name="l00676"></a><span class="lineno">  676</span> </div>
+<div class="line"><a id="l00677" name="l00677"></a><span class="lineno">  677</span>    <span class="keyword">inline</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00678" data-start="{" data-end="}">
+<div class="line"><a id="l00678" name="l00678"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a23866963f61b778806b3bffe55733340">  678</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00679" name="l00679"></a><span class="lineno">  679</span>    {</div>
+<div class="line"><a id="l00680" name="l00680"></a><span class="lineno">  680</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00681" name="l00681"></a><span class="lineno">  681</span>    }</div>
+</div>
+<div class="line"><a id="l00682" name="l00682"></a><span class="lineno">  682</span> </div>
+<div class="line"><a id="l00683" name="l00683"></a><span class="lineno">  683</span> </div>
+<div class="line"><a id="l00684" name="l00684"></a><span class="lineno">  684</span>    <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00685" data-start="{" data-end="}">
+<div class="line"><a id="l00685" name="l00685"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#adc50be81ab053cacbfc8d5b64183765b">  685</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00686" name="l00686"></a><span class="lineno">  686</span>    {</div>
+<div class="line"><a id="l00687" name="l00687"></a><span class="lineno">  687</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00688" name="l00688"></a><span class="lineno">  688</span>    }</div>
+</div>
+<div class="line"><a id="l00689" name="l00689"></a><span class="lineno">  689</span> </div>
+<div class="line"><a id="l00690" name="l00690"></a><span class="lineno">  690</span>    <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00691" data-start="{" data-end="}">
+<div class="line"><a id="l00691" name="l00691"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ab163913b740eca35cca68a544f63b343">  691</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00692" name="l00692"></a><span class="lineno">  692</span>    {</div>
+<div class="line"><a id="l00693" name="l00693"></a><span class="lineno">  693</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00694" name="l00694"></a><span class="lineno">  694</span>    }</div>
+</div>
+<div class="line"><a id="l00695" name="l00695"></a><span class="lineno">  695</span> </div>
+<div class="line"><a id="l00696" name="l00696"></a><span class="lineno">  696</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00697" data-start="{" data-end="}">
+<div class="line"><a id="l00697" name="l00697"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a04950f81160aea55fd7f1fbce050e957">  697</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00698" name="l00698"></a><span class="lineno">  698</span>    {</div>
+<div class="line"><a id="l00699" name="l00699"></a><span class="lineno">  699</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00700" name="l00700"></a><span class="lineno">  700</span>    }</div>
+</div>
+<div class="line"><a id="l00701" name="l00701"></a><span class="lineno">  701</span> </div>
+<div class="line"><a id="l00702" name="l00702"></a><span class="lineno">  702</span>    <span class="keyword">inline</span> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00703" data-start="{" data-end="}">
+<div class="line"><a id="l00703" name="l00703"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a03c49012882dfbd45b7dab77ce1d69fc">  703</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00704" name="l00704"></a><span class="lineno">  704</span>    {</div>
+<div class="line"><a id="l00705" name="l00705"></a><span class="lineno">  705</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00706" name="l00706"></a><span class="lineno">  706</span>    }</div>
+</div>
+<div class="line"><a id="l00707" name="l00707"></a><span class="lineno">  707</span> </div>
+<div class="line"><a id="l00708" name="l00708"></a><span class="lineno">  708</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00709" data-start="{" data-end="}">
+<div class="line"><a id="l00709" name="l00709"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a7bcf7b985ffed5cbcacbaf2891fb3823">  709</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(std::complex&lt;double&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00710" name="l00710"></a><span class="lineno">  710</span>    {</div>
+<div class="line"><a id="l00711" name="l00711"></a><span class="lineno">  711</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.real(), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.imag());</div>
+<div class="line"><a id="l00712" name="l00712"></a><span class="lineno">  712</span>    }</div>
+</div>
+<div class="line"><a id="l00713" name="l00713"></a><span class="lineno">  713</span> </div>
+<div class="line"><a id="l00714" name="l00714"></a><span class="lineno">  714</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></div>
+<div class="foldopen" id="foldopen00715" data-start="{" data-end="}">
+<div class="line"><a id="l00715" name="l00715"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac7a04746273fda89ec15451cc9e75f9c">  715</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(std::complex&lt;float&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00716" name="l00716"></a><span class="lineno">  716</span>    {</div>
+<div class="line"><a id="l00717" name="l00717"></a><span class="lineno">  717</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_cuFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.real(), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.imag());</div>
+<div class="line"><a id="l00718" name="l00718"></a><span class="lineno">  718</span>    }</div>
+</div>
+<div class="line"><a id="l00719" name="l00719"></a><span class="lineno">  719</span> </div>
+<div class="line"><a id="l00720" name="l00720"></a><span class="lineno">  720</span> </div>
+<div class="line"><a id="l00721" name="l00721"></a><span class="lineno">  721</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00722" name="l00722"></a><span class="lineno">  722</span> </div>
+<div class="line"><a id="l00723" name="l00723"></a><span class="lineno">  723</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00724" name="l00724"></a><span class="lineno">  724</span> </div>
+<div class="line"><a id="l00725" name="l00725"></a><span class="lineno">  725</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a573791729c93ac30cec9f7af5e1e8b0f"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">dftfe::utils::add</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int add(unsigned int a, unsigned int b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:363</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a5b54b8d954cf7f7a6fefce0adffc03ec"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">dftfe::utils::copyValue</a></div><div class="ttdeci">__forceinline__ __device__ void copyValue(double *a, const double b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:44</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a5e7b3752fb30f9f76173179dd8f50eaf"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">dftfe::utils::div</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int div(unsigned int a, unsigned int b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:474</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a7a1cd29b80e3fe5d280420de996315e8"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">dftfe::utils::makeDataTypeDeviceCompatible</a></div><div class="ttdeci">int * makeDataTypeDeviceCompatible(int *a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:575</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a7f189677d8a881de936a196765025e32"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">dftfe::utils::realPartDevice</a></div><div class="ttdeci">__forceinline__ __device__ double realPartDevice(double a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:121</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_aaacbda8d186e1962f22208254b090057"><div class="ttname"><a href="namespacedftfe_1_1utils.html#aaacbda8d186e1962f22208254b090057">dftfe::utils::makeComplex</a></div><div class="ttdeci">__forceinline__ __device__ cuDoubleComplex makeComplex(double realPart, double imagPart)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:29</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ac495c3ee3482c45e4f7329ac1c873d9c"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">dftfe::utils::imagPartDevice</a></div><div class="ttdeci">__forceinline__ __device__ double imagPartDevice(double a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:147</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ac7bf278127718832990825160c58fdc1"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">dftfe::utils::conj</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int conj(unsigned int a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:201</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ad361e6bfe0d291045938225ecd3dd6ea"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">dftfe::utils::mult</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int mult(unsigned int a, unsigned int b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:246</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ad4552f7270a0d908717d8773a15c426d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">dftfe::utils::abs</a></div><div class="ttdeci">__forceinline__ __device__ double abs(double a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:173</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_aed61a5800334465a12d3b74a1d05e276"><div class="ttname"><a href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">dftfe::utils::imagPart</a></div><div class="ttdeci">double imagPart(const double x)</div><div class="ttdef"><b>Definition</b> DataTypeOverloads.h:52</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_af285b0f352d9ea596a066217c1dea45c"><div class="ttname"><a href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">dftfe::utils::sub</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int sub(unsigned int a, unsigned int b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:432</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_af397c74986c0a3da6b343a3f8cfb3d27"><div class="ttname"><a href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">dftfe::utils::realPart</a></div><div class="ttdeci">double realPart(const double x)</div><div class="ttdef"><b>Definition</b> DataTypeOverloads.h:28</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">DeviceDataTypeOverloads.h File Reference</div></div>
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diff --git a/_device_data_type_overloads_8h_source.html b/_device_data_type_overloads_8h_source.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: workspace/include/DeviceDataTypeOverloads.h Source File</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+</table>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">DeviceDataTypeOverloads.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_data_type_overloads_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment"> * @author Ian C. Lin., Sambit Das</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#  ifndef dftfeDeviceDataTypeOverloads_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    define dftfeDeviceDataTypeOverloads_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    ifdef DFTFE_WITH_DEVICE_LANG_CUDA</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#      include &quot;<a class="code" href="_device_data_type_overloads_8cu_8h.html">DeviceDataTypeOverloads.cu.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#    elif DFTFE_WITH_DEVICE_LANG_HIP</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#      include &quot;<a class="code" href="_device_data_type_overloads_8hip_8h.html">DeviceDataTypeOverloads.hip.h</a>&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#    endif</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#  endif </span><span class="comment">// dftfeDeviceDataTypeOverloads_h</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#endif   </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
+<div class="ttc" id="a_device_data_type_overloads_8cu_8h_html"><div class="ttname"><a href="_device_data_type_overloads_8cu_8h.html">DeviceDataTypeOverloads.cu.h</a></div></div>
+<div class="ttc" id="a_device_data_type_overloads_8hip_8h_html"><div class="ttname"><a href="_device_data_type_overloads_8hip_8h.html">DeviceDataTypeOverloads.hip.h</a></div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/_device_data_type_overloads_8hip_8h.html b/_device_data_type_overloads_8hip_8h.html
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<a href="#namespaces">Namespaces</a> &#124;
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+  <div class="headertitle"><div class="title">DeviceDataTypeOverloads.hip.h File Reference</div></div>
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+<div class="contents">
+<div class="textblock"><code>#include &lt;complex&gt;</code><br />
+<code>#include &lt;hip/hip_complex.h&gt;</code><br />
+<code>#include &lt;hip/hip_runtime.h&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+</div>
+<p><a href="_device_data_type_overloads_8hip_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils" id="r_namespacedftfe_1_1utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a></td></tr>
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+</table><table class="memberdecls">
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+Functions</h2></td></tr>
+<tr class="memitem:aaacbda8d186e1962f22208254b090057" id="r_aaacbda8d186e1962f22208254b090057"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#aaacbda8d186e1962f22208254b090057">dftfe::utils::makeComplex</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>)</td></tr>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+  <div class="headertitle"><div class="title">DeviceDataTypeOverloads.hip.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_data_type_overloads_8hip_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef dftfeDeviceDataTypeOverloads_hiph</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define dftfeDeviceDataTypeOverloads_hiph</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;complex&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;hip/hip_complex.h&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;hip/hip_runtime.h&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  {</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    __forceinline__ __device__ hipDoubleComplex</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#aaacbda8d186e1962f22208254b090057">makeComplex</a>(<span class="keywordtype">double</span> <a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <span class="keywordtype">double</span> <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>)</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>      <span class="keywordflow">return</span> make_hipDoubleComplex(<a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>);</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    }</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    __forceinline__ __device__ hipFloatComplex</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#aaacbda8d186e1962f22208254b090057">makeComplex</a>(<span class="keywordtype">float</span> <a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <span class="keywordtype">float</span> <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>)</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      <span class="keywordflow">return</span> make_hipFloatComplex(<a class="code hl_function" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">realPart</a>, <a class="code hl_function" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">imagPart</a>);</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    }</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="comment">// copyValue for homogeneous types</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    __forceinline__ __device__ <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<span class="keywordtype">double</span> *a, <span class="keyword">const</span> <span class="keywordtype">double</span> b)</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    {</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      *a = b;</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    }</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    __forceinline__ __device__ <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<span class="keywordtype">float</span> *a, <span class="keyword">const</span> <span class="keywordtype">float</span> b)</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    {</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      *a = b;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    }</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    __forceinline__ __device__ <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00058" data-start="{" data-end="}">
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a6b32016979c35c9db3ecc0d615da0f54">   58</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    {</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>    }</div>
+</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00064" data-start="{" data-end="}">
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aa8ff6c588a5deeb8e4a64f67213b3de1">   64</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>    {</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    }</div>
+</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <span class="comment">// copyValue for heteregenous types</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    {</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    }</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    __forceinline__ __device__ <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<span class="keywordtype">double</span> *a, <span class="keyword">const</span> <span class="keywordtype">float</span> b)</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>    {</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      *a = b;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>    }</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    __forceinline__ __device__ <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00085" data-start="{" data-end="}">
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a15c61796cb013d60792251b6ae98ad44">   85</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    {</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    }</div>
+</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00091" data-start="{" data-end="}">
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ae069d8f151e70bc33d195047361b7109">   91</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    {</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    }</div>
+</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span> </div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00097" data-start="{" data-end="}">
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ae5dc95d6bd1ef5866f0ca72732da8952">   97</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    {</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, 0);</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    }</div>
+</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00103" data-start="{" data-end="}">
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a8c5170550280d38ca53ac66ea08ae986">  103</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    {</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, 0);</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    }</div>
+</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span> </div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00109" data-start="{" data-end="}">
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aeab4326566543eb367099e762e65cd11">  109</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    {</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, 0);</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    }</div>
+</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span> </div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00115" data-start="{" data-end="}">
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a20f425804df75df7a9aa0adaf6d3e2f3">  115</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">copyValue</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>    {</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>      *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, 0);</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>    }</div>
+</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>    <span class="comment">// real part obverloads</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span> </div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">realPartDevice</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    {</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>    }</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    __forceinline__ __device__ <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">realPartDevice</a>(<span class="keywordtype">float</span> a)</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    {</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    }</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span> </div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00135" data-start="{" data-end="}">
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a55f60c6c5b9896ac149b5949123b2996">  135</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">realPartDevice</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    {</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x;</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>    }</div>
+</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00141" data-start="{" data-end="}">
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aa84ed5d5f5aaa9693e423ed1023edaff">  141</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">realPartDevice</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>    {</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>    }</div>
+</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span> </div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>    <span class="comment">// imag part obverloads</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span> </div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">imagPartDevice</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>    {</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>      <span class="keywordflow">return</span> 0;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>    }</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span> </div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    __forceinline__ __device__ <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">imagPartDevice</a>(<span class="keywordtype">float</span> a)</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>    {</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>      <span class="keywordflow">return</span> 0;</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>    }</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00161" data-start="{" data-end="}">
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ab4b591cf0ee10862af17814b05ced86b">  161</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">imagPartDevice</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>    {</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>    }</div>
+</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span> </div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00167" data-start="{" data-end="}">
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#af09a337b3066e3da64c3fc94795ae60e">  167</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">imagPartDevice</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>    {</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y;</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>    }</div>
+</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>    <span class="comment">// abs obverloads</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span> </div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">abs</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>    {</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fabs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>    }</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>    __forceinline__ __device__ <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">abs</a>(<span class="keywordtype">float</span> a)</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>    {</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>      <span class="keywordflow">return</span> fabs(a);</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>    }</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span> </div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00187" data-start="{" data-end="}">
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a38216533205864c03370f088aea62d1c">  187</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">abs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>    {</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCabs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>    }</div>
+</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span> </div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen00193" data-start="{" data-end="}">
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a8b7003ef5691229b2d0d72d599723da0">  193</a></span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">abs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>    {</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCabsf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>    }</div>
+</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span> </div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>    <span class="comment">// conjugate overloads</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span> </div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>    {</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>    }</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span> </div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>    __forceinline__ __device__ <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> a)</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>    {</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>    }</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span> </div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>    __forceinline__ __device__ <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">int</span> a)</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>    {</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>    }</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span> </div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>    __forceinline__ __device__ <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">float</span> a)</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>    {</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>    }</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<span class="keywordtype">double</span> a)</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>    {</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>    }</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span> </div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>    __forceinline__ __device__ hipDoubleComplex</div>
+<div class="foldopen" id="foldopen00232" data-start="{" data-end="}">
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a6f36b79ad7ccb0c2abac7dcaebcc81d7">  232</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>    {</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipConj</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>    }</div>
+</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span> </div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></div>
+<div class="foldopen" id="foldopen00238" data-start="{" data-end="}">
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a5984dc0c102d2ebd7281ee3c76400628">  238</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">conj</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>    {</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipConjf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>);</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>    }</div>
+</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span> </div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span> </div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>    <span class="comment">// mult for real homogeneous types e.g. (double, double)</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>    {</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>    }</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span> </div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span>    __forceinline__ __device__ <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> a, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> b)</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>    {</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>      <span class="keywordflow">return</span> a * b;</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>    }</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span> </div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>    __forceinline__ __device__ <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">int</span> a, <span class="keywordtype">int</span> b)</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>    {</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>      <span class="keywordflow">return</span> a * b;</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>    }</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span> </div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">double</span> a, <span class="keywordtype">double</span> b)</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>    {</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>      <span class="keywordflow">return</span> a * b;</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>    }</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span> </div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>    __forceinline__ __device__ <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">float</span> a, <span class="keywordtype">float</span> b)</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>    {</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>      <span class="keywordflow">return</span> a * b;</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>    }</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span> </div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">float</span> a, <span class="keywordtype">double</span> b)</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>    {</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>      <span class="keywordflow">return</span> a * b;</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>    }</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span> </div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">double</span> a, <span class="keywordtype">float</span> b)</div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span>    {</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span>      <span class="keywordflow">return</span> a * b;</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span>    }</div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span> </div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span>    <span class="comment">// mult for complex homogenous types</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span>    <span class="comment">// (e.g., hipDoubleComplex and hipDoubleComplex)</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span>    __forceinline__ __device__ hipDoubleComplex</div>
+<div class="foldopen" id="foldopen00294" data-start="{" data-end="}">
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a60f42650f74eb6c378cae84c3c4b5b5c">  294</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span>    {</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCmul</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>    }</div>
+</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span> </div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></div>
+<div class="foldopen" id="foldopen00300" data-start="{" data-end="}">
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a260c252a26dedb4f5b12e558640cdc85">  300</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>    {</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCmulf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>    }</div>
+</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span> </div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span> </div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span>    <span class="comment">// mult for complex heterogeneous types e.g. (hipDoubleComplex,</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>    <span class="comment">// hipFloatComplex)</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00311" data-start="{" data-end="}">
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a0dd4bbce759b46bd0428fa761ccab4ea">  311</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span>    {</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCmul</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>    }</div>
+</div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span> </div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00317" data-start="{" data-end="}">
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a3d313cf2e8a50f795fd0ac1d7cc73019">  317</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span>    {</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCmul</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y));</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span>    }</div>
+</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span> </div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span> </div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>    <span class="comment">// mult for real-complex heterogeneous types e.g. (double, hipFloatComplex)</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00327" data-start="{" data-end="}">
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aa308830bb180cf7ea120f3ee8273c755">  327</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span>    {</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span>    }</div>
+</div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span> </div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00333" data-start="{" data-end="}">
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a31dde47f526d95f0c3aa76f2e2beef3f">  333</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span>    {</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span>    }</div>
+</div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span> </div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></div>
+<div class="foldopen" id="foldopen00339" data-start="{" data-end="}">
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ae3e3b0bd17bff0e2eac1ddab6ed847d6">  339</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span>    {</div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span>    }</div>
+</div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span> </div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></div>
+<div class="foldopen" id="foldopen00345" data-start="{" data-end="}">
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ab04109eaf432a8726ac78e6d01b760c5">  345</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>    {</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span>    }</div>
+</div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span> </div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00351" data-start="{" data-end="}">
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a62f12f2d1f412c6a7ddab59ca3790528">  351</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span>    {</div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span>    }</div>
+</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span> </div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00357" data-start="{" data-end="}">
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a76bfd1ab9791f496a60aad3e1054a537">  357</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">mult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span>    {</div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span>    }</div>
+</div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span> </div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span> </div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span>    {</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span>    }</div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span> </div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span>    __forceinline__ __device__ <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> a, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> b)</div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span>    {</div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span>      <span class="keywordflow">return</span> a + b;</div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span>    }</div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span> </div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span>    __forceinline__ __device__ <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">int</span> a, <span class="keywordtype">int</span> b)</div>
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+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">double</span> a, <span class="keywordtype">double</span> b)</div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>    {</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>      <span class="keywordflow">return</span> a + b;</div>
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+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span>    __forceinline__ __device__ <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">float</span> a, <span class="keywordtype">float</span> b)</div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span>    {</div>
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+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span> </div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span>    __forceinline__ __device__ hipDoubleComplex</div>
+<div class="foldopen" id="foldopen00394" data-start="{" data-end="}">
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aed45a5e1885f96aab3f3c193b754e1a9">  394</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span>    {</div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCadd</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span>    }</div>
+</div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span> </div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span> </div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></div>
+<div class="foldopen" id="foldopen00401" data-start="{" data-end="}">
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a0356ce0a2d8daa0789de0113bc35cc50">  401</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span>    {</div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCaddf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span>    }</div>
+</div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span> </div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span>    {</div>
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+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span>    }</div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span> </div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">float</span> a, <span class="keywordtype">double</span> b)</div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span>    {</div>
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+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span>    __forceinline__ __device__ hipDoubleComplex</div>
+<div class="foldopen" id="foldopen00419" data-start="{" data-end="}">
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a8a5387ad002218f88a45d47044d088c9">  419</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span>    {</div>
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+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span>    }</div>
+</div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span> </div>
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+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00426" data-start="{" data-end="}">
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a7014a60efa2f43b3b9fdf472fb6d4b84">  426</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>    {</div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCadd</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>    }</div>
+</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span> </div>
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+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span>    {</div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span>    }</div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span> </div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span>    __forceinline__ __device__ <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> a, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> b)</div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span>    {</div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span>      <span class="keywordflow">return</span> a - b;</div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span>    }</div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span> </div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span>    __forceinline__ __device__ <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">int</span> a, <span class="keywordtype">int</span> b)</div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span>    {</div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span>      <span class="keywordflow">return</span> a - b;</div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span>    }</div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span> </div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno">  450</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">double</span> a, <span class="keywordtype">double</span> b)</div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>    {</div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span>      <span class="keywordflow">return</span> a - b;</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span>    }</div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span> </div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span>    __forceinline__ __device__ <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<span class="keywordtype">float</span> a, <span class="keywordtype">float</span> b)</div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span>    {</div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span>      <span class="keywordflow">return</span> a - b;</div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span>    }</div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span> </div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span>    __forceinline__ __device__ hipDoubleComplex</div>
+<div class="foldopen" id="foldopen00463" data-start="{" data-end="}">
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a56029a4638d183d7e4ed7738dd0ddf44">  463</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span>    {</div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCsub</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span>    }</div>
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+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span> </div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno">  468</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></div>
+<div class="foldopen" id="foldopen00469" data-start="{" data-end="}">
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a139302928ca4fa468b8ddbf545ff385b">  469</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">sub</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span>    {</div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCsubf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span>    }</div>
+</div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span> </div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span>    {</div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>;</div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span>    }</div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span> </div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno">  480</span>    __forceinline__ __device__ <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> a, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> b)</div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span>    {</div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span>      <span class="keywordflow">return</span> a / b;</div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span>    }</div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno">  485</span> </div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno">  486</span>    __forceinline__ __device__ <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">int</span> a, <span class="keywordtype">int</span> b)</div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span>    {</div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno">  489</span>      <span class="keywordflow">return</span> a / b;</div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span>    }</div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno">  491</span> </div>
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno">  492</span>    __forceinline__ __device__ <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">double</span> a, <span class="keywordtype">double</span> b)</div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span>    {</div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span>      <span class="keywordflow">return</span> a / b;</div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span>    }</div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span> </div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno">  498</span>    __forceinline__ __device__ <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span>                    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">float</span> a, <span class="keywordtype">float</span> b)</div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span>    {</div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno">  501</span>      <span class="keywordflow">return</span> a / b;</div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno">  502</span>    }</div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno">  503</span> </div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno">  504</span>    __forceinline__ __device__ hipDoubleComplex</div>
+<div class="foldopen" id="foldopen00505" data-start="{" data-end="}">
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a7eecc9b01172a90214946be2cd7dffda">  505</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno">  506</span>    {</div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCdiv</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span>    }</div>
+</div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno">  509</span> </div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></div>
+<div class="foldopen" id="foldopen00511" data-start="{" data-end="}">
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a39b510a8ea8527c2f70f8a43a1acc357">  511</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno">  512</span>    {</div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCdivf</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno">  514</span>    }</div>
+</div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span> </div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span>    <span class="comment">// div for complex heterogeneous types e.g. (hipDoubleComplex,</span></div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span>    <span class="comment">// hipFloatComplex)</span></div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno">  520</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00521" data-start="{" data-end="}">
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a60b06facec462bb99acfdf559ecf3d56">  521</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span>    {</div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCdiv</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span>    }</div>
+</div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span> </div>
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno">  526</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00527" data-start="{" data-end="}">
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a562ebcb1fb1192686e175614441bf5da">  527</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00528" name="l00528"></a><span class="lineno">  528</span>    {</div>
+<div class="line"><a id="l00529" name="l00529"></a><span class="lineno">  529</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipCdiv</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y));</div>
+<div class="line"><a id="l00530" name="l00530"></a><span class="lineno">  530</span>    }</div>
+</div>
+<div class="line"><a id="l00531" name="l00531"></a><span class="lineno">  531</span> </div>
+<div class="line"><a id="l00532" name="l00532"></a><span class="lineno">  532</span> </div>
+<div class="line"><a id="l00533" name="l00533"></a><span class="lineno">  533</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00534" name="l00534"></a><span class="lineno">  534</span>    <span class="comment">// div for real-complex heterogeneous types e.g. (double, hipFloatComplex)</span></div>
+<div class="line"><a id="l00535" name="l00535"></a><span class="lineno">  535</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00536" name="l00536"></a><span class="lineno">  536</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00537" data-start="{" data-end="}">
+<div class="line"><a id="l00537" name="l00537"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a3143124849ead17287fb565341948e8a">  537</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00538" name="l00538"></a><span class="lineno">  538</span>    {</div>
+<div class="line"><a id="l00539" name="l00539"></a><span class="lineno">  539</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00540" name="l00540"></a><span class="lineno">  540</span>    }</div>
+</div>
+<div class="line"><a id="l00541" name="l00541"></a><span class="lineno">  541</span> </div>
+<div class="line"><a id="l00542" name="l00542"></a><span class="lineno">  542</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00543" data-start="{" data-end="}">
+<div class="line"><a id="l00543" name="l00543"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a6047b562aa109fbfa1aad70953c7e173">  543</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00544" name="l00544"></a><span class="lineno">  544</span>    {</div>
+<div class="line"><a id="l00545" name="l00545"></a><span class="lineno">  545</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00546" name="l00546"></a><span class="lineno">  546</span>    }</div>
+</div>
+<div class="line"><a id="l00547" name="l00547"></a><span class="lineno">  547</span> </div>
+<div class="line"><a id="l00548" name="l00548"></a><span class="lineno">  548</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></div>
+<div class="foldopen" id="foldopen00549" data-start="{" data-end="}">
+<div class="line"><a id="l00549" name="l00549"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac5ff5557ea0542c30fcc135f62b42400">  549</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00550" name="l00550"></a><span class="lineno">  550</span>    {</div>
+<div class="line"><a id="l00551" name="l00551"></a><span class="lineno">  551</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00552" name="l00552"></a><span class="lineno">  552</span>    }</div>
+</div>
+<div class="line"><a id="l00553" name="l00553"></a><span class="lineno">  553</span> </div>
+<div class="line"><a id="l00554" name="l00554"></a><span class="lineno">  554</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></div>
+<div class="foldopen" id="foldopen00555" data-start="{" data-end="}">
+<div class="line"><a id="l00555" name="l00555"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aa6071619fb3cb1846241afbe4bba8a0a">  555</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">float</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00556" name="l00556"></a><span class="lineno">  556</span>    {</div>
+<div class="line"><a id="l00557" name="l00557"></a><span class="lineno">  557</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipFloatComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00558" name="l00558"></a><span class="lineno">  558</span>    }</div>
+</div>
+<div class="line"><a id="l00559" name="l00559"></a><span class="lineno">  559</span> </div>
+<div class="line"><a id="l00560" name="l00560"></a><span class="lineno">  560</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00561" data-start="{" data-end="}">
+<div class="line"><a id="l00561" name="l00561"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a8ad3162b0dfcd5afd9d994480eff9642">  561</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00562" name="l00562"></a><span class="lineno">  562</span>    {</div>
+<div class="line"><a id="l00563" name="l00563"></a><span class="lineno">  563</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>.y);</div>
+<div class="line"><a id="l00564" name="l00564"></a><span class="lineno">  564</span>    }</div>
+</div>
+<div class="line"><a id="l00565" name="l00565"></a><span class="lineno">  565</span> </div>
+<div class="line"><a id="l00566" name="l00566"></a><span class="lineno">  566</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></div>
+<div class="foldopen" id="foldopen00567" data-start="{" data-end="}">
+<div class="line"><a id="l00567" name="l00567"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a95ee3e40cd60d2ebf89db7174038dd92">  567</a></span>                               <a class="code hl_function" href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">div</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>)</div>
+<div class="line"><a id="l00568" name="l00568"></a><span class="lineno">  568</span>    {</div>
+<div class="line"><a id="l00569" name="l00569"></a><span class="lineno">  569</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">make_hipDoubleComplex</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.x, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.y);</div>
+<div class="line"><a id="l00570" name="l00570"></a><span class="lineno">  570</span>    }</div>
+</div>
+<div class="line"><a id="l00571" name="l00571"></a><span class="lineno">  571</span><span class="comment"></span> </div>
+<div class="line"><a id="l00572" name="l00572"></a><span class="lineno">  572</span><span class="comment">    ////</span></div>
+<div class="line"><a id="l00573" name="l00573"></a><span class="lineno">  573</span><span class="comment"></span> </div>
+<div class="line"><a id="l00574" name="l00574"></a><span class="lineno">  574</span> </div>
+<div class="line"><a id="l00575" name="l00575"></a><span class="lineno">  575</span>    <span class="keyword">inline</span> <span class="keywordtype">int</span> *</div>
+<div class="line"><a id="l00576" name="l00576"></a><span class="lineno">  576</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>)</div>
+<div class="line"><a id="l00577" name="l00577"></a><span class="lineno">  577</span>    {</div>
+<div class="line"><a id="l00578" name="l00578"></a><span class="lineno">  578</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>;</div>
+<div class="line"><a id="l00579" name="l00579"></a><span class="lineno">  579</span>    }</div>
+<div class="line"><a id="l00580" name="l00580"></a><span class="lineno">  580</span> </div>
+<div class="line"><a id="l00581" name="l00581"></a><span class="lineno">  581</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">int</span> *</div>
+<div class="line"><a id="l00582" name="l00582"></a><span class="lineno">  582</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *a)</div>
+<div class="line"><a id="l00583" name="l00583"></a><span class="lineno">  583</span>    {</div>
+<div class="line"><a id="l00584" name="l00584"></a><span class="lineno">  584</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00585" name="l00585"></a><span class="lineno">  585</span>    }</div>
+<div class="line"><a id="l00586" name="l00586"></a><span class="lineno">  586</span> </div>
+<div class="line"><a id="l00587" name="l00587"></a><span class="lineno">  587</span>    <span class="keyword">inline</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *</div>
+<div class="line"><a id="l00588" name="l00588"></a><span class="lineno">  588</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">long</span> <span class="keywordtype">int</span> *a)</div>
+<div class="line"><a id="l00589" name="l00589"></a><span class="lineno">  589</span>    {</div>
+<div class="line"><a id="l00590" name="l00590"></a><span class="lineno">  590</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00591" name="l00591"></a><span class="lineno">  591</span>    }</div>
+<div class="line"><a id="l00592" name="l00592"></a><span class="lineno">  592</span> </div>
+<div class="line"><a id="l00593" name="l00593"></a><span class="lineno">  593</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *</div>
+<div class="line"><a id="l00594" name="l00594"></a><span class="lineno">  594</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *a)</div>
+<div class="line"><a id="l00595" name="l00595"></a><span class="lineno">  595</span>    {</div>
+<div class="line"><a id="l00596" name="l00596"></a><span class="lineno">  596</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00597" name="l00597"></a><span class="lineno">  597</span>    }</div>
+<div class="line"><a id="l00598" name="l00598"></a><span class="lineno">  598</span> </div>
+<div class="line"><a id="l00599" name="l00599"></a><span class="lineno">  599</span>    <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *</div>
+<div class="line"><a id="l00600" name="l00600"></a><span class="lineno">  600</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *a)</div>
+<div class="line"><a id="l00601" name="l00601"></a><span class="lineno">  601</span>    {</div>
+<div class="line"><a id="l00602" name="l00602"></a><span class="lineno">  602</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00603" name="l00603"></a><span class="lineno">  603</span>    }</div>
+<div class="line"><a id="l00604" name="l00604"></a><span class="lineno">  604</span> </div>
+<div class="line"><a id="l00605" name="l00605"></a><span class="lineno">  605</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *</div>
+<div class="line"><a id="l00606" name="l00606"></a><span class="lineno">  606</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *a)</div>
+<div class="line"><a id="l00607" name="l00607"></a><span class="lineno">  607</span>    {</div>
+<div class="line"><a id="l00608" name="l00608"></a><span class="lineno">  608</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00609" name="l00609"></a><span class="lineno">  609</span>    }</div>
+<div class="line"><a id="l00610" name="l00610"></a><span class="lineno">  610</span> </div>
+<div class="line"><a id="l00611" name="l00611"></a><span class="lineno">  611</span>    <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *</div>
+<div class="line"><a id="l00612" name="l00612"></a><span class="lineno">  612</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *a)</div>
+<div class="line"><a id="l00613" name="l00613"></a><span class="lineno">  613</span>    {</div>
+<div class="line"><a id="l00614" name="l00614"></a><span class="lineno">  614</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00615" name="l00615"></a><span class="lineno">  615</span>    }</div>
+<div class="line"><a id="l00616" name="l00616"></a><span class="lineno">  616</span> </div>
+<div class="line"><a id="l00617" name="l00617"></a><span class="lineno">  617</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *</div>
+<div class="line"><a id="l00618" name="l00618"></a><span class="lineno">  618</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *a)</div>
+<div class="line"><a id="l00619" name="l00619"></a><span class="lineno">  619</span>    {</div>
+<div class="line"><a id="l00620" name="l00620"></a><span class="lineno">  620</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00621" name="l00621"></a><span class="lineno">  621</span>    }</div>
+<div class="line"><a id="l00622" name="l00622"></a><span class="lineno">  622</span> </div>
+<div class="line"><a id="l00623" name="l00623"></a><span class="lineno">  623</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span> *</div>
+<div class="line"><a id="l00624" name="l00624"></a><span class="lineno">  624</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">double</span> *a)</div>
+<div class="line"><a id="l00625" name="l00625"></a><span class="lineno">  625</span>    {</div>
+<div class="line"><a id="l00626" name="l00626"></a><span class="lineno">  626</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00627" name="l00627"></a><span class="lineno">  627</span>    }</div>
+<div class="line"><a id="l00628" name="l00628"></a><span class="lineno">  628</span> </div>
+<div class="line"><a id="l00629" name="l00629"></a><span class="lineno">  629</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">double</span> *</div>
+<div class="line"><a id="l00630" name="l00630"></a><span class="lineno">  630</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> *a)</div>
+<div class="line"><a id="l00631" name="l00631"></a><span class="lineno">  631</span>    {</div>
+<div class="line"><a id="l00632" name="l00632"></a><span class="lineno">  632</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00633" name="l00633"></a><span class="lineno">  633</span>    }</div>
+<div class="line"><a id="l00634" name="l00634"></a><span class="lineno">  634</span> </div>
+<div class="line"><a id="l00635" name="l00635"></a><span class="lineno">  635</span>    <span class="keyword">inline</span> <span class="keywordtype">float</span> *</div>
+<div class="line"><a id="l00636" name="l00636"></a><span class="lineno">  636</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">float</span> *a)</div>
+<div class="line"><a id="l00637" name="l00637"></a><span class="lineno">  637</span>    {</div>
+<div class="line"><a id="l00638" name="l00638"></a><span class="lineno">  638</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00639" name="l00639"></a><span class="lineno">  639</span>    }</div>
+<div class="line"><a id="l00640" name="l00640"></a><span class="lineno">  640</span> </div>
+<div class="line"><a id="l00641" name="l00641"></a><span class="lineno">  641</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">float</span> *</div>
+<div class="line"><a id="l00642" name="l00642"></a><span class="lineno">  642</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> <span class="keywordtype">float</span> *a)</div>
+<div class="line"><a id="l00643" name="l00643"></a><span class="lineno">  643</span>    {</div>
+<div class="line"><a id="l00644" name="l00644"></a><span class="lineno">  644</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00645" name="l00645"></a><span class="lineno">  645</span>    }</div>
+<div class="line"><a id="l00646" name="l00646"></a><span class="lineno">  646</span> </div>
+<div class="line"><a id="l00647" name="l00647"></a><span class="lineno">  647</span>    <span class="keyword">inline</span> hipDoubleComplex *</div>
+<div class="line"><a id="l00648" name="l00648"></a><span class="lineno">  648</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(std::complex&lt;double&gt; *a)</div>
+<div class="line"><a id="l00649" name="l00649"></a><span class="lineno">  649</span>    {</div>
+<div class="line"><a id="l00650" name="l00650"></a><span class="lineno">  650</span>      <span class="keywordflow">return</span> <span class="keyword">reinterpret_cast&lt;</span>hipDoubleComplex *<span class="keyword">&gt;</span>(a);</div>
+<div class="line"><a id="l00651" name="l00651"></a><span class="lineno">  651</span>    }</div>
+<div class="line"><a id="l00652" name="l00652"></a><span class="lineno">  652</span> </div>
+<div class="line"><a id="l00653" name="l00653"></a><span class="lineno">  653</span>    <span class="keyword">inline</span> <span class="keyword">const</span> hipDoubleComplex *</div>
+<div class="line"><a id="l00654" name="l00654"></a><span class="lineno">  654</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> std::complex&lt;double&gt; *a)</div>
+<div class="line"><a id="l00655" name="l00655"></a><span class="lineno">  655</span>    {</div>
+<div class="line"><a id="l00656" name="l00656"></a><span class="lineno">  656</span>      <span class="keywordflow">return</span> <span class="keyword">reinterpret_cast&lt;</span><span class="keyword">const </span>hipDoubleComplex *<span class="keyword">&gt;</span>(a);</div>
+<div class="line"><a id="l00657" name="l00657"></a><span class="lineno">  657</span>    }</div>
+<div class="line"><a id="l00658" name="l00658"></a><span class="lineno">  658</span> </div>
+<div class="line"><a id="l00659" name="l00659"></a><span class="lineno">  659</span>    <span class="keyword">inline</span> hipFloatComplex *</div>
+<div class="line"><a id="l00660" name="l00660"></a><span class="lineno">  660</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(std::complex&lt;float&gt; *a)</div>
+<div class="line"><a id="l00661" name="l00661"></a><span class="lineno">  661</span>    {</div>
+<div class="line"><a id="l00662" name="l00662"></a><span class="lineno">  662</span>      <span class="keywordflow">return</span> <span class="keyword">reinterpret_cast&lt;</span>hipFloatComplex *<span class="keyword">&gt;</span>(a);</div>
+<div class="line"><a id="l00663" name="l00663"></a><span class="lineno">  663</span>    }</div>
+<div class="line"><a id="l00664" name="l00664"></a><span class="lineno">  664</span> </div>
+<div class="line"><a id="l00665" name="l00665"></a><span class="lineno">  665</span>    <span class="keyword">inline</span> <span class="keyword">const</span> hipFloatComplex *</div>
+<div class="line"><a id="l00666" name="l00666"></a><span class="lineno">  666</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keyword">const</span> std::complex&lt;float&gt; *a)</div>
+<div class="line"><a id="l00667" name="l00667"></a><span class="lineno">  667</span>    {</div>
+<div class="line"><a id="l00668" name="l00668"></a><span class="lineno">  668</span>      <span class="keywordflow">return</span> <span class="keyword">reinterpret_cast&lt;</span><span class="keyword">const </span>hipFloatComplex *<span class="keyword">&gt;</span>(a);</div>
+<div class="line"><a id="l00669" name="l00669"></a><span class="lineno">  669</span>    }</div>
+<div class="line"><a id="l00670" name="l00670"></a><span class="lineno">  670</span> </div>
+<div class="line"><a id="l00671" name="l00671"></a><span class="lineno">  671</span>    <span class="keyword">inline</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00672" name="l00672"></a><span class="lineno">  672</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">int</span> a)</div>
+<div class="line"><a id="l00673" name="l00673"></a><span class="lineno">  673</span>    {</div>
+<div class="line"><a id="l00674" name="l00674"></a><span class="lineno">  674</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00675" name="l00675"></a><span class="lineno">  675</span>    }</div>
+<div class="line"><a id="l00676" name="l00676"></a><span class="lineno">  676</span> </div>
+<div class="line"><a id="l00677" name="l00677"></a><span class="lineno">  677</span>    <span class="keyword">inline</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00678" name="l00678"></a><span class="lineno">  678</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">long</span> <span class="keywordtype">int</span> a)</div>
+<div class="line"><a id="l00679" name="l00679"></a><span class="lineno">  679</span>    {</div>
+<div class="line"><a id="l00680" name="l00680"></a><span class="lineno">  680</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00681" name="l00681"></a><span class="lineno">  681</span>    }</div>
+<div class="line"><a id="l00682" name="l00682"></a><span class="lineno">  682</span> </div>
+<div class="line"><a id="l00683" name="l00683"></a><span class="lineno">  683</span>    <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00684" name="l00684"></a><span class="lineno">  684</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> a)</div>
+<div class="line"><a id="l00685" name="l00685"></a><span class="lineno">  685</span>    {</div>
+<div class="line"><a id="l00686" name="l00686"></a><span class="lineno">  686</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00687" name="l00687"></a><span class="lineno">  687</span>    }</div>
+<div class="line"><a id="l00688" name="l00688"></a><span class="lineno">  688</span> </div>
+<div class="line"><a id="l00689" name="l00689"></a><span class="lineno">  689</span>    <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00690" name="l00690"></a><span class="lineno">  690</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> a)</div>
+<div class="line"><a id="l00691" name="l00691"></a><span class="lineno">  691</span>    {</div>
+<div class="line"><a id="l00692" name="l00692"></a><span class="lineno">  692</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00693" name="l00693"></a><span class="lineno">  693</span>    }</div>
+<div class="line"><a id="l00694" name="l00694"></a><span class="lineno">  694</span> </div>
+<div class="line"><a id="l00695" name="l00695"></a><span class="lineno">  695</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00696" name="l00696"></a><span class="lineno">  696</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">double</span> a)</div>
+<div class="line"><a id="l00697" name="l00697"></a><span class="lineno">  697</span>    {</div>
+<div class="line"><a id="l00698" name="l00698"></a><span class="lineno">  698</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00699" name="l00699"></a><span class="lineno">  699</span>    }</div>
+<div class="line"><a id="l00700" name="l00700"></a><span class="lineno">  700</span> </div>
+<div class="line"><a id="l00701" name="l00701"></a><span class="lineno">  701</span>    <span class="keyword">inline</span> <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00702" name="l00702"></a><span class="lineno">  702</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(<span class="keywordtype">float</span> a)</div>
+<div class="line"><a id="l00703" name="l00703"></a><span class="lineno">  703</span>    {</div>
+<div class="line"><a id="l00704" name="l00704"></a><span class="lineno">  704</span>      <span class="keywordflow">return</span> a;</div>
+<div class="line"><a id="l00705" name="l00705"></a><span class="lineno">  705</span>    }</div>
+<div class="line"><a id="l00706" name="l00706"></a><span class="lineno">  706</span> </div>
+<div class="line"><a id="l00707" name="l00707"></a><span class="lineno">  707</span>    <span class="keyword">inline</span> hipDoubleComplex</div>
+<div class="line"><a id="l00708" name="l00708"></a><span class="lineno">  708</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(std::complex&lt;double&gt; a)</div>
+<div class="line"><a id="l00709" name="l00709"></a><span class="lineno">  709</span>    {</div>
+<div class="line"><a id="l00710" name="l00710"></a><span class="lineno">  710</span>      <span class="keywordflow">return</span> make_hipDoubleComplex(a.real(), a.imag());</div>
+<div class="line"><a id="l00711" name="l00711"></a><span class="lineno">  711</span>    }</div>
+<div class="line"><a id="l00712" name="l00712"></a><span class="lineno">  712</span> </div>
+<div class="line"><a id="l00713" name="l00713"></a><span class="lineno">  713</span>    <span class="keyword">inline</span> hipFloatComplex</div>
+<div class="line"><a id="l00714" name="l00714"></a><span class="lineno">  714</span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">makeDataTypeDeviceCompatible</a>(std::complex&lt;float&gt; a)</div>
+<div class="line"><a id="l00715" name="l00715"></a><span class="lineno">  715</span>    {</div>
+<div class="line"><a id="l00716" name="l00716"></a><span class="lineno">  716</span>      <span class="keywordflow">return</span> make_hipFloatComplex(a.real(), a.imag());</div>
+<div class="line"><a id="l00717" name="l00717"></a><span class="lineno">  717</span>    }</div>
+<div class="line"><a id="l00718" name="l00718"></a><span class="lineno">  718</span> </div>
+<div class="line"><a id="l00719" name="l00719"></a><span class="lineno">  719</span> </div>
+<div class="line"><a id="l00720" name="l00720"></a><span class="lineno">  720</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00721" name="l00721"></a><span class="lineno">  721</span> </div>
+<div class="line"><a id="l00722" name="l00722"></a><span class="lineno">  722</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00723" name="l00723"></a><span class="lineno">  723</span> </div>
+<div class="line"><a id="l00724" name="l00724"></a><span class="lineno">  724</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a573791729c93ac30cec9f7af5e1e8b0f"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">dftfe::utils::add</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int add(unsigned int a, unsigned int b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:363</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a5b54b8d954cf7f7a6fefce0adffc03ec"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a5b54b8d954cf7f7a6fefce0adffc03ec">dftfe::utils::copyValue</a></div><div class="ttdeci">__forceinline__ __device__ void copyValue(double *a, const double b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:44</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a5e7b3752fb30f9f76173179dd8f50eaf"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a5e7b3752fb30f9f76173179dd8f50eaf">dftfe::utils::div</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int div(unsigned int a, unsigned int b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:474</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a7a1cd29b80e3fe5d280420de996315e8"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a7a1cd29b80e3fe5d280420de996315e8">dftfe::utils::makeDataTypeDeviceCompatible</a></div><div class="ttdeci">int * makeDataTypeDeviceCompatible(int *a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:575</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a7f189677d8a881de936a196765025e32"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">dftfe::utils::realPartDevice</a></div><div class="ttdeci">__forceinline__ __device__ double realPartDevice(double a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:121</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_aaacbda8d186e1962f22208254b090057"><div class="ttname"><a href="namespacedftfe_1_1utils.html#aaacbda8d186e1962f22208254b090057">dftfe::utils::makeComplex</a></div><div class="ttdeci">__forceinline__ __device__ cuDoubleComplex makeComplex(double realPart, double imagPart)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:29</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ac495c3ee3482c45e4f7329ac1c873d9c"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">dftfe::utils::imagPartDevice</a></div><div class="ttdeci">__forceinline__ __device__ double imagPartDevice(double a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:147</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ac7bf278127718832990825160c58fdc1"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ac7bf278127718832990825160c58fdc1">dftfe::utils::conj</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int conj(unsigned int a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:201</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ad361e6bfe0d291045938225ecd3dd6ea"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ad361e6bfe0d291045938225ecd3dd6ea">dftfe::utils::mult</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int mult(unsigned int a, unsigned int b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:246</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ad4552f7270a0d908717d8773a15c426d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">dftfe::utils::abs</a></div><div class="ttdeci">__forceinline__ __device__ double abs(double a)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:173</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_aed61a5800334465a12d3b74a1d05e276"><div class="ttname"><a href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">dftfe::utils::imagPart</a></div><div class="ttdeci">double imagPart(const double x)</div><div class="ttdef"><b>Definition</b> DataTypeOverloads.h:52</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_af285b0f352d9ea596a066217c1dea45c"><div class="ttname"><a href="namespacedftfe_1_1utils.html#af285b0f352d9ea596a066217c1dea45c">dftfe::utils::sub</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int sub(unsigned int a, unsigned int b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:432</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_af397c74986c0a3da6b343a3f8cfb3d27"><div class="ttname"><a href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">dftfe::utils::realPart</a></div><div class="ttdeci">double realPart(const double x)</div><div class="ttdef"><b>Definition</b> DataTypeOverloads.h:28</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="header">
+  <div class="summary">
+<a href="#define-members">Macros</a>  </div>
+  <div class="headertitle"><div class="title">DeviceExceptions.cu.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><a href="_device_exceptions_8cu_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="define-members" name="define-members"></a>
+Macros</h2></td></tr>
+<tr class="memitem:a7af4832fd5ec8debc6777849ce590049" id="r_a7af4832fd5ec8debc6777849ce590049"><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7af4832fd5ec8debc6777849ce590049">DEVICE_API_CHECK</a>(cmd)</td></tr>
+<tr class="separator:a7af4832fd5ec8debc6777849ce590049"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1b7519f5a5552d276aaf023cab03577f" id="r_a1b7519f5a5552d276aaf023cab03577f"><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1b7519f5a5552d276aaf023cab03577f">DEVICEBLAS_API_CHECK</a>(expr)</td></tr>
+<tr class="separator:a1b7519f5a5552d276aaf023cab03577f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Macro Definition Documentation</h2>
+<a id="a7af4832fd5ec8debc6777849ce590049" name="a7af4832fd5ec8debc6777849ce590049"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7af4832fd5ec8debc6777849ce590049">&#9670;&#160;</a></span>DEVICE_API_CHECK</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">#define DEVICE_API_CHECK</td>
+          <td>(</td>
+          <td class="paramtype"></td>          <td class="paramname"><span class="paramname">cmd</span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<b>Value:</b><div class="fragment"><div class="line">  <span class="keywordflow">do</span>                                                \</div>
+<div class="line">    {                                               \</div>
+<div class="line">      cudaError_t e = cmd;                          \</div>
+<div class="line">      if (e != cudaSuccess)                         \</div>
+<div class="line">        {                                           \</div>
+<div class="line">          printf(<span class="stringliteral">&quot;Failed: Cuda error %s:%d &#39;%s&#39;\n&quot;</span>, \</div>
+<div class="line">                 __FILE__,                          \</div>
+<div class="line">                 __LINE__,                          \</div>
+<div class="line">                 cudaGetErrorString(e));            \</div>
+<div class="line">          exit(EXIT_FAILURE);                       \</div>
+<div class="line">        }                                           \</div>
+<div class="line">    }                                               \</div>
+<div class="line">  while (0)</div>
+</div><!-- fragment -->
+</div>
+</div>
+<a id="a1b7519f5a5552d276aaf023cab03577f" name="a1b7519f5a5552d276aaf023cab03577f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1b7519f5a5552d276aaf023cab03577f">&#9670;&#160;</a></span>DEVICEBLAS_API_CHECK</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">#define DEVICEBLAS_API_CHECK</td>
+          <td>(</td>
+          <td class="paramtype"></td>          <td class="paramname"><span class="paramname">expr</span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<b>Value:</b><div class="fragment"><div class="line">  {                                                                                  \</div>
+<div class="line">    cublasStatus_t __cublas_error = expr;                                            \</div>
+<div class="line">    if ((__cublas_error) != CUBLAS_STATUS_SUCCESS)                                   \</div>
+<div class="line">      {                                                                              \</div>
+<div class="line">        printf(                                                                      \</div>
+<div class="line">          <span class="stringliteral">&quot;cuBLAS error on or before line number %d in file: %s. Error code: %d.\n&quot;</span>, \</div>
+<div class="line">          __LINE__,                                                                  \</div>
+<div class="line">          __FILE__,                                                                  \</div>
+<div class="line">          __cublas_error);                                                           \</div>
+<div class="line">      }                                                                              \</div>
+<div class="line">  }</div>
+</div><!-- fragment -->
+</div>
+</div>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/_device_exceptions_8cu_8h_source.html b/_device_exceptions_8cu_8h_source.html
new file mode 100644
index 000000000..ef4eaaa8a
--- /dev/null
+++ b/_device_exceptions_8cu_8h_source.html
@@ -0,0 +1,147 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: workspace/include/DeviceExceptions.cu.h Source File</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">DeviceExceptions.cu.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_exceptions_8cu_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef dftfeDeviceExceptions_cuh</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define dftfeDeviceExceptions_cuh</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="foldopen" id="foldopen00021" data-start="" data-end="">
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno"><a class="line" href="_device_exceptions_8cu_8h.html#a7af4832fd5ec8debc6777849ce590049">   21</a></span><span class="preprocessor">#define DEVICE_API_CHECK(cmd)                       \</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">  do                                                \</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">    {                                               \</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">      cudaError_t e = cmd;                          \</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">      if (e != cudaSuccess)                         \</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">        {                                           \</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">          printf(&quot;Failed: Cuda error %s:%d &#39;%s&#39;\n&quot;, \</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">                 __FILE__,                          \</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">                 __LINE__,                          \</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">                 cudaGetErrorString(e));            \</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">          exit(EXIT_FAILURE);                       \</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">        }                                           \</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">    }                                               \</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">  while (0)</span></div>
+</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="foldopen" id="foldopen00036" data-start="" data-end="">
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="_device_exceptions_8cu_8h.html#a1b7519f5a5552d276aaf023cab03577f">   36</a></span><span class="preprocessor">#define DEVICEBLAS_API_CHECK(expr)                                                   \</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="preprocessor">  {                                                                                  \</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">    cublasStatus_t __cublas_error = expr;                                            \</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="preprocessor">    if ((__cublas_error) != CUBLAS_STATUS_SUCCESS)                                   \</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="preprocessor">      {                                                                              \</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="preprocessor">        printf(                                                                      \</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="preprocessor">          &quot;cuBLAS error on or before line number %d in file: %s. Error code: %d.\n&quot;, \</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="preprocessor">          __LINE__,                                                                  \</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="preprocessor">          __FILE__,                                                                  \</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="preprocessor">          __cublas_error);                                                           \</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="preprocessor">      }                                                                              \</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="preprocessor">  }</span></div>
+</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="preprocessor">#endif </span><span class="comment">// dftfeDeviceExceptions_cuh</span></div>
+</div><!-- fragment --></div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: workspace/include/DeviceExceptions.hip.h File Reference</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#define-members">Macros</a>  </div>
+  <div class="headertitle"><div class="title">DeviceExceptions.hip.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><a href="_device_exceptions_8hip_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="define-members" name="define-members"></a>
+Macros</h2></td></tr>
+<tr class="memitem:a7af4832fd5ec8debc6777849ce590049" id="r_a7af4832fd5ec8debc6777849ce590049"><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7af4832fd5ec8debc6777849ce590049">DEVICE_API_CHECK</a>(cmd)</td></tr>
+<tr class="separator:a7af4832fd5ec8debc6777849ce590049"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1b7519f5a5552d276aaf023cab03577f" id="r_a1b7519f5a5552d276aaf023cab03577f"><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1b7519f5a5552d276aaf023cab03577f">DEVICEBLAS_API_CHECK</a>(expr)</td></tr>
+<tr class="separator:a1b7519f5a5552d276aaf023cab03577f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Macro Definition Documentation</h2>
+<a id="a7af4832fd5ec8debc6777849ce590049" name="a7af4832fd5ec8debc6777849ce590049"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7af4832fd5ec8debc6777849ce590049">&#9670;&#160;</a></span>DEVICE_API_CHECK</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">#define DEVICE_API_CHECK</td>
+          <td>(</td>
+          <td class="paramtype"></td>          <td class="paramname"><span class="paramname">cmd</span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<b>Value:</b><div class="fragment"><div class="line">  <span class="keywordflow">do</span>                                               \</div>
+<div class="line">    {                                              \</div>
+<div class="line">      hipError_t e = cmd;                          \</div>
+<div class="line">      if (e != hipSuccess)                         \</div>
+<div class="line">        {                                          \</div>
+<div class="line">          printf(<span class="stringliteral">&quot;Failed: HIP error %s:%d &#39;%s&#39;\n&quot;</span>, \</div>
+<div class="line">                 __FILE__,                         \</div>
+<div class="line">                 __LINE__,                         \</div>
+<div class="line">                 hipGetErrorString(e));            \</div>
+<div class="line">          exit(EXIT_FAILURE);                      \</div>
+<div class="line">        }                                          \</div>
+<div class="line">    }                                              \</div>
+<div class="line">  while (0)</div>
+</div><!-- fragment -->
+</div>
+</div>
+<a id="a1b7519f5a5552d276aaf023cab03577f" name="a1b7519f5a5552d276aaf023cab03577f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1b7519f5a5552d276aaf023cab03577f">&#9670;&#160;</a></span>DEVICEBLAS_API_CHECK</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">#define DEVICEBLAS_API_CHECK</td>
+          <td>(</td>
+          <td class="paramtype"></td>          <td class="paramname"><span class="paramname">expr</span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<b>Value:</b><div class="fragment"><div class="line">  {                                                                                   \</div>
+<div class="line">    hipblasStatus_t __hipblas_error = expr;                                           \</div>
+<div class="line">    if ((__hipblas_error) != HIPBLAS_STATUS_SUCCESS)                                  \</div>
+<div class="line">      {                                                                               \</div>
+<div class="line">        printf(                                                                       \</div>
+<div class="line">          <span class="stringliteral">&quot;hipBLAS error on or before line number %d in file: %s. Error code: %d.\n&quot;</span>, \</div>
+<div class="line">          __LINE__,                                                                   \</div>
+<div class="line">          __FILE__,                                                                   \</div>
+<div class="line">          __hipblas_error);                                                           \</div>
+<div class="line">      }                                                                               \</div>
+<div class="line">  }</div>
+</div><!-- fragment -->
+</div>
+</div>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/_device_exceptions_8hip_8h_source.html b/_device_exceptions_8hip_8h_source.html
new file mode 100644
index 000000000..73e8130e6
--- /dev/null
+++ b/_device_exceptions_8hip_8h_source.html
@@ -0,0 +1,147 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: workspace/include/DeviceExceptions.hip.h Source File</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
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+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
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+<div class="SRStatus" id="NoMatches">No Matches</div>
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+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">DeviceExceptions.hip.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_exceptions_8hip_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef dftfeDeviceExceptions_hiph</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define dftfeDeviceExceptions_hiph</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="foldopen" id="foldopen00021" data-start="" data-end="">
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno"><a class="line" href="_device_exceptions_8hip_8h.html#a7af4832fd5ec8debc6777849ce590049">   21</a></span><span class="preprocessor">#define DEVICE_API_CHECK(cmd)                      \</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">  do                                               \</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">    {                                              \</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">      hipError_t e = cmd;                          \</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">      if (e != hipSuccess)                         \</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">        {                                          \</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">          printf(&quot;Failed: HIP error %s:%d &#39;%s&#39;\n&quot;, \</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">                 __FILE__,                         \</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">                 __LINE__,                         \</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">                 hipGetErrorString(e));            \</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">          exit(EXIT_FAILURE);                      \</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">        }                                          \</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">    }                                              \</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">  while (0)</span></div>
+</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="foldopen" id="foldopen00036" data-start="" data-end="">
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="_device_exceptions_8hip_8h.html#a1b7519f5a5552d276aaf023cab03577f">   36</a></span><span class="preprocessor">#define DEVICEBLAS_API_CHECK(expr)                                                    \</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="preprocessor">  {                                                                                   \</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">    hipblasStatus_t __hipblas_error = expr;                                           \</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="preprocessor">    if ((__hipblas_error) != HIPBLAS_STATUS_SUCCESS)                                  \</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="preprocessor">      {                                                                               \</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="preprocessor">        printf(                                                                       \</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="preprocessor">          &quot;hipBLAS error on or before line number %d in file: %s. Error code: %d.\n&quot;, \</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="preprocessor">          __LINE__,                                                                   \</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="preprocessor">          __FILE__,                                                                   \</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="preprocessor">          __hipblas_error);                                                           \</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="preprocessor">      }                                                                               \</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="preprocessor">  }</span></div>
+</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="preprocessor">#endif </span><span class="comment">// dftfeDeviceExceptions_hiph</span></div>
+</div><!-- fragment --></div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/_device_kernel_launcher_constants_8h.html b/_device_kernel_launcher_constants_8h.html
new file mode 100644
index 000000000..17a1b8aa9
--- /dev/null
+++ b/_device_kernel_launcher_constants_8h.html
@@ -0,0 +1,90 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: workspace/include/DeviceKernelLauncherConstants.h File Reference</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
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+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">DeviceKernelLauncherConstants.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><a href="_device_kernel_launcher_constants_8h_source.html">Go to the source code of this file.</a></p>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/_device_kernel_launcher_constants_8h_source.html b/_device_kernel_launcher_constants_8h_source.html
new file mode 100644
index 000000000..b7d151aff
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@@ -0,0 +1,146 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta name="generator" content="Doxygen 1.10.0"/>
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+<title>DFT-FE: workspace/include/DeviceKernelLauncherConstants.h Source File</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+</table>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">DeviceKernelLauncherConstants.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_kernel_launcher_constants_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment"> * @author Ian C. Lin., Sambit Das</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#  ifndef dftfeDeviceKernelLauncherConstants_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    define dftfeDeviceKernelLauncherConstants_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    ifdef DFTFE_WITH_DEVICE_NVIDIA</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  {</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">int</span> DEVICE_WARP_SIZE      = 32;</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">int</span> DEVICE_MAX_BLOCK_SIZE = 1024;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">int</span> DEVICE_BLOCK_SIZE     = 256;</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>} <span class="comment">// namespace dftfe</span></div>
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+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>{</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>  <span class="keyword">namespace </span>utils</div>
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+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">int</span> DEVICE_WARP_SIZE      = 64;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">int</span> DEVICE_MAX_BLOCK_SIZE = 1024;</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">int</span> DEVICE_BLOCK_SIZE     = 512;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="preprocessor">#    endif</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="preprocessor">#  endif </span><span class="comment">// dftfeDeviceKernelLauncherConstants_h</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="preprocessor">#endif   </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <div class="headertitle"><div class="title">DeviceTypeConfig.cu.h File Reference</div></div>
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+<div class="contents">
+<div class="textblock"><code>#include &lt;cuComplex.h&gt;</code><br />
+<code>#include &lt;cublas_v2.h&gt;</code><br />
+</div>
+<p><a href="_device_type_config_8cu_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="separator:a6a6641412752ba1e4390e61d3932e058"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:aab95236791c659bd2d4c011e297306a0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad21faec73a3e5d45d4493e0ded833787" id="r_ad21faec73a3e5d45d4493e0ded833787"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cublasOperation_t</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#ad21faec73a3e5d45d4493e0ded833787">dftfe::utils::DEVICEBLAS_OP_C</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">CUBLAS_OP_C</a></td></tr>
+<tr class="separator:ad21faec73a3e5d45d4493e0ded833787"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a2c76eb2d5702fabd79e5ee2c54a1a774"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<title>DFT-FE: workspace/include/DeviceTypeConfig.cu.h Source File</title>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
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+  <div class="headertitle"><div class="title">DeviceTypeConfig.cu.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_type_config_8cu_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef dftfeDeviceTypeConfig_cuh</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define dftfeDeviceTypeConfig_cuh</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &lt;cuComplex.h&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;cublas_v2.h&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>{</div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>  {</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">   26</a></span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cudaError_t</a>     <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a>;</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">   27</a></span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cudaStream_t</a>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a>;</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">   28</a></span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cudaEvent_t</a>     <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">deviceEvent_t</a>;</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a66db66fec052d05c21406331c4e24a0d">   29</a></span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a66db66fec052d05c21406331c4e24a0d">deviceDoubleComplex</a>;</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aaea6a5b69584a976fcfae7a185f5de42">   30</a></span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a>  <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#aaea6a5b69584a976fcfae7a185f5de42">deviceFloatComplex</a>;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span> </div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    <span class="comment">// static consts</span></div>
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+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span> </div>
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+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ae50147b81ceec05b392e1ef929a70b34">   37</a></span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cublasOperation_t</a> <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ae50147b81ceec05b392e1ef929a70b34">deviceBlasOperation_t</a>;</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">   38</a></span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cublasStatus_t</a>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a>;</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a895e3006047ff83b9c8d797d714f988d">   39</a></span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cublasMath_t</a>      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a895e3006047ff83b9c8d797d714f988d">deviceBlasMath_t</a>;</div>
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+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aab95236791c659bd2d4c011e297306a0">   42</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cublasOperation_t</a> <a class="code hl_variable" href="namespacedftfe_1_1utils.html#aab95236791c659bd2d4c011e297306a0">DEVICEBLAS_OP_T</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CUBLAS_OP_T</a>;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ad21faec73a3e5d45d4493e0ded833787">   43</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cublasOperation_t</a> <a class="code hl_variable" href="namespacedftfe_1_1utils.html#ad21faec73a3e5d45d4493e0ded833787">DEVICEBLAS_OP_C</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CUBLAS_OP_C</a>;</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a2c76eb2d5702fabd79e5ee2c54a1a774">   44</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cublasMath_t</a>      <a class="code hl_variable" href="namespacedftfe_1_1utils.html#a2c76eb2d5702fabd79e5ee2c54a1a774">DEVICEBLAS_TF32_TENSOR_OP_MATH</a> =</div>
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+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="preprocessor">#endif </span><span class="comment">// dftfeDeviceTypeConfig_cuh</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a2b2a1a01dc4a11ca4e17c2db2f6fc47c"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">dftfe::utils::deviceError_t</a></div><div class="ttdeci">cudaError_t deviceError_t</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:26</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a2c76eb2d5702fabd79e5ee2c54a1a774"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a2c76eb2d5702fabd79e5ee2c54a1a774">dftfe::utils::DEVICEBLAS_TF32_TENSOR_OP_MATH</a></div><div class="ttdeci">static const cublasMath_t DEVICEBLAS_TF32_TENSOR_OP_MATH</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:44</div></div>
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+<div class="ttc" id="anamespacedftfe_1_1utils_html_a6a6641412752ba1e4390e61d3932e058"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a6a6641412752ba1e4390e61d3932e058">dftfe::utils::DEVICEBLAS_OP_N</a></div><div class="ttdeci">static const cublasOperation_t DEVICEBLAS_OP_N</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:41</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a895e3006047ff83b9c8d797d714f988d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a895e3006047ff83b9c8d797d714f988d">dftfe::utils::deviceBlasMath_t</a></div><div class="ttdeci">cublasMath_t deviceBlasMath_t</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:39</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a92924aae85b78ecddfe040d9748b31df"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a92924aae85b78ecddfe040d9748b31df">dftfe::utils::deviceBlasHandle_t</a></div><div class="ttdeci">cublasHandle_t deviceBlasHandle_t</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:36</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_aab95236791c659bd2d4c011e297306a0"><div class="ttname"><a href="namespacedftfe_1_1utils.html#aab95236791c659bd2d4c011e297306a0">dftfe::utils::DEVICEBLAS_OP_T</a></div><div class="ttdeci">static const cublasOperation_t DEVICEBLAS_OP_T</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:42</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_aaea6a5b69584a976fcfae7a185f5de42"><div class="ttname"><a href="namespacedftfe_1_1utils.html#aaea6a5b69584a976fcfae7a185f5de42">dftfe::utils::deviceFloatComplex</a></div><div class="ttdeci">cuFloatComplex deviceFloatComplex</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:30</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ac35c66ab86da7f663b20739f01edf548"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">dftfe::utils::deviceEvent_t</a></div><div class="ttdeci">cudaEvent_t deviceEvent_t</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:28</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ad21faec73a3e5d45d4493e0ded833787"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ad21faec73a3e5d45d4493e0ded833787">dftfe::utils::DEVICEBLAS_OP_C</a></div><div class="ttdeci">static const cublasOperation_t DEVICEBLAS_OP_C</div><div class="ttdef"><b>Definition</b> DeviceTypeConfig.cu.h:43</div></div>
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+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <div class="headertitle"><div class="title">DeviceTypeConfig.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_type_config_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment"> * @author Ian C. Lin., Sambit Das</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#  ifndef dftfeDeviceTypeConfig_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    define dftfeDeviceTypeConfig_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    ifdef DFTFE_WITH_DEVICE_LANG_CUDA</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#      include &quot;<a class="code" href="_device_type_config_8cu_8h.html">DeviceTypeConfig.cu.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#    elif DFTFE_WITH_DEVICE_LANG_HIP</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#      include &quot;<a class="code" href="_device_type_config_8hip_8h.html">DeviceTypeConfig.hip.h</a>&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#    endif</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#  endif </span><span class="comment">// dftfeDeviceTypeConfig_h</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#endif   </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
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+  <div class="headertitle"><div class="title">DeviceTypeConfig.hip.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;hip/hip_runtime.h&gt;</code><br />
+<code>#include &lt;hip/hip_complex.h&gt;</code><br />
+<code>#include &lt;hipblas.h&gt;</code><br />
+</div>
+<p><a href="_device_type_config_8hip_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils" id="r_namespacedftfe_1_1utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a></td></tr>
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+Variables</h2></td></tr>
+<tr class="memitem:a479131b3c583941bf438c4e788d5fdf0" id="r_a479131b3c583941bf438c4e788d5fdf0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#a479131b3c583941bf438c4e788d5fdf0">dftfe::utils::deviceSuccess</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipSuccess</a></td></tr>
+<tr class="separator:a479131b3c583941bf438c4e788d5fdf0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afe668ed3ac4ebae144744db47a1be0ea" id="r_afe668ed3ac4ebae144744db47a1be0ea"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipblasOperation_t</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#afe668ed3ac4ebae144744db47a1be0ea">dftfe::utils::DEVICEBLAS_OP_N</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">HIPBLAS_OP_N</a></td></tr>
+<tr class="separator:afe668ed3ac4ebae144744db47a1be0ea"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0b20df63b111ba28a8fc6c0ef83f07f4" id="r_a0b20df63b111ba28a8fc6c0ef83f07f4"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipblasOperation_t</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#a0b20df63b111ba28a8fc6c0ef83f07f4">dftfe::utils::DEVICEBLAS_OP_T</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">HIPBLAS_OP_T</a></td></tr>
+<tr class="separator:a0b20df63b111ba28a8fc6c0ef83f07f4"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a62ea98711615c259fd670dc0c69ffe37" id="r_a62ea98711615c259fd670dc0c69ffe37"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipblasOperation_t</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#a62ea98711615c259fd670dc0c69ffe37">dftfe::utils::DEVICEBLAS_OP_C</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">HIPBLAS_OP_C</a></td></tr>
+<tr class="separator:a62ea98711615c259fd670dc0c69ffe37"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">DeviceTypeConfig.hip.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_device_type_config_8hip_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef dftfeDeviceTypeConfig_hiph</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define dftfeDeviceTypeConfig_hiph</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &lt;hip/hip_runtime.h&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;hip/hip_complex.h&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;hipblas.h&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>{</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>  {</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>    <span class="keyword">typedef</span> hipError_t       <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a2b2a1a01dc4a11ca4e17c2db2f6fc47c">deviceError_t</a>;</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>    <span class="keyword">typedef</span> hipStream_t      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a362c66eeb8e42fff4c502fa634674ca7">deviceStream_t</a>;</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>    <span class="keyword">typedef</span> hipEvent_t       <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ac35c66ab86da7f663b20739f01edf548">deviceEvent_t</a>;</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <span class="keyword">typedef</span> hipDoubleComplex <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a66db66fec052d05c21406331c4e24a0d">deviceDoubleComplex</a>;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="keyword">typedef</span> hipFloatComplex  <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#aaea6a5b69584a976fcfae7a185f5de42">deviceFloatComplex</a>;</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="comment">// static consts</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a479131b3c583941bf438c4e788d5fdf0">   34</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">deviceError_t</a> <a class="code hl_variable" href="namespacedftfe_1_1utils.html#a479131b3c583941bf438c4e788d5fdf0">deviceSuccess</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipSuccess</a>;</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    <span class="comment">// vendor blas related typedef and static consts</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipblasHandle_t</a>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a92924aae85b78ecddfe040d9748b31df">deviceBlasHandle_t</a>;</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipblasOperation_t</a> <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ae50147b81ceec05b392e1ef929a70b34">deviceBlasOperation_t</a>;</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipblasStatus_t</a>    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a372360055d05c634e3656e4dc4e8982d">deviceBlasStatus_t</a>;</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span> </div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#afe668ed3ac4ebae144744db47a1be0ea">   41</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipblasOperation_t</a> <a class="code hl_variable" href="namespacedftfe_1_1utils.html#a6a6641412752ba1e4390e61d3932e058">DEVICEBLAS_OP_N</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">HIPBLAS_OP_N</a>;</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a0b20df63b111ba28a8fc6c0ef83f07f4">   42</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipblasOperation_t</a> <a class="code hl_variable" href="namespacedftfe_1_1utils.html#aab95236791c659bd2d4c011e297306a0">DEVICEBLAS_OP_T</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">HIPBLAS_OP_T</a>;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a62ea98711615c259fd670dc0c69ffe37">   43</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hipblasOperation_t</a> <a class="code hl_variable" href="namespacedftfe_1_1utils.html#ad21faec73a3e5d45d4493e0ded833787">DEVICEBLAS_OP_C</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">HIPBLAS_OP_C</a>;</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span> </div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="preprocessor">#endif </span><span class="comment">// dftfeDeviceTypeConfig_hiph</span></div>
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+<div class="textblock"><code>#include &lt;string&gt;</code><br />
+<code>#include &lt;stdexcept&gt;</code><br />
+<code>#include &lt;assert.h&gt;</code><br />
+<code>#include &quot;../utils/Exceptions.t.cc&quot;</code><br />
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="define-members" name="define-members"></a>
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+<h2 class="groupheader">Macro Definition Documentation</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#a62be5192be4135c752f0522f127bd3b8">&#9670;&#160;</a></span>DFTFE_Assert</h2>
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+          <td class="memname">#define DFTFE_Assert</td>
+          <td>(</td>
+          <td class="paramtype"></td>          <td class="paramname"><span class="paramname">expr</span></td><td>)</td>
+          <td>&#160;&#160;&#160;assert(expr)</td>
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+<p>provides an interface for exception handling. It two overrides on the assert(expr) function in C/C++ and two wrappers on std::exception. </p>
+<p>The overrides on assert(expr) are useful for debug mode testing. That is, you want the assert to be executed <em>only in debug mode</em> and not in release mode (i.e., if NDEBUG is defined). The two assert overrides are</p><ol type="1">
+<li>DFTFE_Assert(expr): same as std::assert(expr). Throws an assert if expr is false</li>
+<li>DFTFE_AssertWithMsg(expr,msg): same as above but takes an additional message in the form of string to display if expr is false.</li>
+</ol>
+<p>It also provides two preprocessor flags, DFTFE_DISABLE_ASSERT and DFTFE_ENABLE_ASSERT, that you can set to override the NDEBUG flag in a particular source file. This is provided to allow selective enabling or disabling of Assert and AssertWithMsg without any relation to whether NDEBUG is defined or not (NDEBUG is typically defined globally for all files through compiler options). For example, if in a file you have define DFTFE_DISABLE_ASSERT include "Exceptions.h" then it would disable all calls to Assert or AssertWithMsg in that file, regardless of whether NDEBUG is defined. Also, it has no bearing on std::assert (i.e., any calls to std::assert in that file will still be governed by NDEBUG). Similarly, if in a file you have define DFTFE_ENABLE_ASSERT include "Exceptions.h" then it would enable all calls to Assert or AssertWithMsg in that file, regardless of whether NDEBUG is defined. Also, it has no bearning on std::assert (i.e., any calls to std::assert in that file will still be governed by NDEBUG)</p>
+<p>It also provides two wrappers on std::exception and its derived classes (e.g., std::runtime_error, std::domain_error, etc.) The two wrappers are:</p><ol type="1">
+<li>dftfe::utils::throwException(expr,msg): a generic exception handler which throws an optional message (msg) if expr evaluates to false. It combines std::exception with an additional messgae. (Note: the std::exception has no easy way of taking in a message).</li>
+<li>dftfe::utils::throwException&lt;T&gt;(expr, msg): similar to the above, but takes a specific derived class of std::exception handler as a template parameter. The derived std::exception must have a constructor that takes in a string. For the ease of the user, we have typedef-ed some commonly used derived classes of std::exception. A user can use the typedefs as the template parameter instead. Available typedefs LogicError - std::logic_error InvalidArgument - std::invalid_argument DomainError - std::domain_error LengthError - std::length_error OutOfRangeError - std::out_of_range FutureError - std::future_error RuntimeError - std::runtime_error OverflowError - std::overflow_error UnderflowError - std::underflow_error </li>
+</ol>
+
+</div>
+</div>
+<a id="a2530a17dcdf9fe37ee288cf3f887e644" name="a2530a17dcdf9fe37ee288cf3f887e644"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2530a17dcdf9fe37ee288cf3f887e644">&#9670;&#160;</a></span>DFTFE_AssertWithMsg</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">#define DFTFE_AssertWithMsg</td>
+          <td>(</td>
+          <td class="paramtype"></td>          <td class="paramname"><span class="paramname">expr, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"></td>          <td class="paramname"><span class="paramname">msg</span>&#160;)&#160;&#160;&#160;assert((expr) &amp;&amp; (msg))</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a788dc5a587af46da3f3779520bd150c7" name="a788dc5a587af46da3f3779520bd150c7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a788dc5a587af46da3f3779520bd150c7">&#9670;&#160;</a></span>MPICHECK</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">#define MPICHECK</td>
+          <td>(</td>
+          <td class="paramtype"></td>          <td class="paramname"><span class="paramname">cmd</span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<b>Value:</b><div class="fragment"><div class="line">  <span class="keywordflow">do</span>                                                                       \</div>
+<div class="line">    {                                                                      \</div>
+<div class="line">      <span class="keywordtype">int</span> e = cmd;                                                         \</div>
+<div class="line">      if (e != MPI_SUCCESS)                                                \</div>
+<div class="line">        {                                                                  \</div>
+<div class="line">          printf(<span class="stringliteral">&quot;Failed: MPI error %s:%d &#39;%d&#39;\n&quot;</span>, __FILE__, __LINE__, e); \</div>
+<div class="line">          exit(EXIT_FAILURE);                                              \</div>
+<div class="line">        }                                                                  \</div>
+<div class="line">    }                                                                      \</div>
+<div class="line">  while (0)</div>
+</div><!-- fragment -->
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">Exceptions.h</div></div>
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+<div class="contents">
+<a href="_exceptions_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment"> * @author Bikash Kanungo</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef dftfeExceptions_h</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define dftfeExceptions_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;string&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;stdexcept&gt;</span><span class="comment"></span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="comment">/**</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">@brief provides an interface for exception handling.</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">It two overrides on the assert(expr) function in C/C++ and two wrappers on</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">std::exception.</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment"></span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">The overrides on assert(expr) are useful for debug mode testing. That is,</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">you want the assert to be executed *only in debug mode* and not in release</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">mode (i.e., if NDEBUG is defined). The two assert overrides are</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">1. DFTFE_Assert(expr): same as std::assert(expr). Throws an assert</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">if expr is false</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">2. DFTFE_AssertWithMsg(expr,msg): same as above but takes an</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">additional message in the form of string to display if expr is false.</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment"></span> </div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">It also provides two preprocessor flags, DFTFE_DISABLE_ASSERT and</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">DFTFE_ENABLE_ASSERT, that you can set to override the NDEBUG flag in a</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">particular source file. This is provided to allow selective enabling or</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">disabling of Assert and AssertWithMsg without any relation to whether NDEBUG</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">is defined or not (NDEBUG is typically defined globally for all files</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">through compiler options).</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">For example, if in a file you have</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">#define DFTFE_DISABLE_ASSERT</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">#include &quot;Exceptions.h&quot;</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">then it would disable all calls to Assert or AssertWithMsg in that file,</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">regardless of whether NDEBUG is defined. Also, it has no bearing on</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">std::assert (i.e., any calls to std::assert in that file will still be</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">governed by NDEBUG). Similarly, if in a file you have</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">#define</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">DFTFE_ENABLE_ASSERT</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">#include &quot;Exceptions.h&quot;</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">then it would enable all calls to Assert or AssertWithMsg in that file,</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">regardless of whether NDEBUG is defined.</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">Also, it has no bearning on std::assert (i.e., any calls</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">to std::assert in that file will still be governed by NDEBUG)</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment"></span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">It also provides two wrappers on std::exception and its derived classes</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">(e.g., std::runtime_error, std::domain_error, etc.) The two wrappers are:</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">1. dftfe::utils::throwException(expr,msg): a generic exception handler</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">which throws an optional message (msg) if expr evaluates to false. It</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">combines std::exception with an  additional messgae. (Note: the</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">std::exception has no easy way of taking in a message).</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">2. dftfe::utils::throwException&lt;T&gt;(expr, msg): similar to the above, but</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">takes a specific derived class of std::exception handler as a template</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">parameter. The derived std::exception must have a constructor that takes in</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">a string. For the ease of the user, we have typedef-ed some commonly used</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">derived classes of std::exception. A user can use the typedefs as the</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">template parameter instead. Available typedefs LogicError - std::logic_error</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">   InvalidArgument - std::invalid_argument</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">   DomainError - std::domain_error</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">   LengthError - std::length_error</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">   OutOfRangeError - std::out_of_range</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">   FutureError - std::future_error</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">   RuntimeError - std::runtime_error</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">   OverflowError - std::overflow_error</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">   UnderflowError - std::underflow_error</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">*/</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="preprocessor">#undef DFTFE_Assert</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="preprocessor">#undef DFTFE_AssertWithMsg</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="preprocessor">#if defined(DFTFE_DISABLE_ASSERT) || \</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="preprocessor">  (!defined(DFTFE_ENABLE_ASSERT) &amp;&amp; defined(NDEBUG))</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="preprocessor">#  include &lt;assert.h&gt;</span> <span class="comment">// .h to support old libraries w/o &lt;cassert&gt; - effect is the same</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="preprocessor">#  define DFTFE_Assert(expr) ((void)0)</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="preprocessor">#  define DFTFE_AssertWithMsg(expr, msg) ((void)0)</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="preprocessor">#elif defined(DFTFE_ENABLE_ASSERT) &amp;&amp; defined(NDEBUG)</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="preprocessor">#  undef NDEBUG </span><span class="comment">// disabling NDEBUG to forcibly enable assert for sources that</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>                <span class="comment">// set DFTFE_ENABLE_ASSERT even when in release mode (with</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>                <span class="comment">// NDEBUG)</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="preprocessor">#  include &lt;assert.h&gt;</span> <span class="comment">// .h to support old libraries w/o &lt;cassert&gt; - effect is the same</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="preprocessor">#  define DFTFE_Assert(expr) assert(expr)</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="preprocessor">#  define DFTFE_AssertWithMsg(expr, msg) assert((expr) &amp;&amp; (msg))</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span> </div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="preprocessor">#else</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="preprocessor">#  include &lt;assert.h&gt;</span> <span class="comment">// .h to support old libraries w/o &lt;cassert&gt; - effect is the same</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="_exceptions_8h.html#a62be5192be4135c752f0522f127bd3b8">  100</a></span><span class="preprocessor">#  define DFTFE_Assert(expr) assert(expr)</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"><a class="line" href="_exceptions_8h.html#a2530a17dcdf9fe37ee288cf3f887e644">  101</a></span><span class="preprocessor">#  define DFTFE_AssertWithMsg(expr, msg) assert((expr) &amp;&amp; (msg))</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span> </div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE_LANG_CUDA</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="preprocessor">#  include &lt;<a class="code" href="_device_exceptions_8cu_8h.html">DeviceExceptions.cu.h</a>&gt;</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="preprocessor">#elif DFTFE_WITH_DEVICE_LANG_HIP</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="preprocessor">#  include &lt;<a class="code" href="_device_exceptions_8hip_8h.html">DeviceExceptions.hip.h</a>&gt;</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span> </div>
+<div class="foldopen" id="foldopen00111" data-start="" data-end="">
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"><a class="line" href="_exceptions_8h.html#a788dc5a587af46da3f3779520bd150c7">  111</a></span><span class="preprocessor">#define MPICHECK(cmd)                                                      \</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="preprocessor">  do                                                                       \</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="preprocessor">    {                                                                      \</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="preprocessor">      int e = cmd;                                                         \</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="preprocessor">      if (e != MPI_SUCCESS)                                                \</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="preprocessor">        {                                                                  \</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="preprocessor">          printf(&quot;Failed: MPI error %s:%d &#39;%d&#39;\n&quot;, __FILE__, __LINE__, e); \</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="preprocessor">          exit(EXIT_FAILURE);                                              \</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="preprocessor">        }                                                                  \</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="preprocessor">    }                                                                      \</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="preprocessor">  while (0)</span></div>
+</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span> </div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>{</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>  {</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac14217af2ed8ec238a9e8174ef0e9990">  127</a></span>    <span class="keyword">typedef</span> std::logic_error      <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ac14217af2ed8ec238a9e8174ef0e9990">LogicError</a>;</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#aaae0795e8e681ca41c28a327428a7f37">  128</a></span>    <span class="keyword">typedef</span> std::invalid_argument <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#aaae0795e8e681ca41c28a327428a7f37">InvalidArgument</a>;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a1471d04b800b32a7d64f40fb4109b3fa">  129</a></span>    <span class="keyword">typedef</span> std::domain_error     <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a1471d04b800b32a7d64f40fb4109b3fa">DomainError</a>;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ab8f54b4afe20ba29b5518547371cde40">  130</a></span>    <span class="keyword">typedef</span> std::length_error     <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#ab8f54b4afe20ba29b5518547371cde40">LengthError</a>;</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#affdcb5d1a7aac285a5f6b3139b8da32c">  131</a></span>    <span class="keyword">typedef</span> std::out_of_range     <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#affdcb5d1a7aac285a5f6b3139b8da32c">OutOfRangeError</a>;</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#af8c031cb849ea3c4006ddfc5f1af7833">  132</a></span>    <span class="keyword">typedef</span> std::runtime_error    <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#af8c031cb849ea3c4006ddfc5f1af7833">RuntimeError</a>;</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a22befb8b6cd118fe3528b83c869767e8">  133</a></span>    <span class="keyword">typedef</span> std::overflow_error   <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a22befb8b6cd118fe3528b83c869767e8">OverflowError</a>;</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a5eb1a1242f3b893582a11d8cc2913422">  134</a></span>    <span class="keyword">typedef</span> std::underflow_error  <a class="code hl_typedef" href="namespacedftfe_1_1utils.html#a5eb1a1242f3b893582a11d8cc2913422">UnderflowError</a>;</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span> </div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#a1e850c2ac1993e0c5b5677ecb4a49cd2">  137</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a1e850c2ac1993e0c5b5677ecb4a49cd2">throwException</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">condition</a>, std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">msg</a> = <span class="stringliteral">&quot;&quot;</span>);</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span> </div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>    <span class="keyword">template</span> &lt;<span class="keyword">class</span> T&gt;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac54eca2707f27846f6964e10d603688e">  141</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#a1e850c2ac1993e0c5b5677ecb4a49cd2">throwException</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">condition</a>, std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">msg</a> = <span class="stringliteral">&quot;&quot;</span>);</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span> </div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="preprocessor">#include &quot;../utils/Exceptions.t.cc&quot;</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="preprocessor">#endif </span><span class="comment">// dftfeExceptions_h</span></div>
+<div class="ttc" id="a_device_exceptions_8cu_8h_html"><div class="ttname"><a href="_device_exceptions_8cu_8h.html">DeviceExceptions.cu.h</a></div></div>
+<div class="ttc" id="a_device_exceptions_8hip_8h_html"><div class="ttname"><a href="_device_exceptions_8hip_8h.html">DeviceExceptions.hip.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a1471d04b800b32a7d64f40fb4109b3fa"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a1471d04b800b32a7d64f40fb4109b3fa">dftfe::utils::DomainError</a></div><div class="ttdeci">std::domain_error DomainError</div><div class="ttdef"><b>Definition</b> Exceptions.h:129</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a1e850c2ac1993e0c5b5677ecb4a49cd2"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a1e850c2ac1993e0c5b5677ecb4a49cd2">dftfe::utils::throwException</a></div><div class="ttdeci">void throwException(bool condition, std::string msg=&quot;&quot;)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a22befb8b6cd118fe3528b83c869767e8"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a22befb8b6cd118fe3528b83c869767e8">dftfe::utils::OverflowError</a></div><div class="ttdeci">std::overflow_error OverflowError</div><div class="ttdef"><b>Definition</b> Exceptions.h:133</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a5eb1a1242f3b893582a11d8cc2913422"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a5eb1a1242f3b893582a11d8cc2913422">dftfe::utils::UnderflowError</a></div><div class="ttdeci">std::underflow_error UnderflowError</div><div class="ttdef"><b>Definition</b> Exceptions.h:134</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_aaae0795e8e681ca41c28a327428a7f37"><div class="ttname"><a href="namespacedftfe_1_1utils.html#aaae0795e8e681ca41c28a327428a7f37">dftfe::utils::InvalidArgument</a></div><div class="ttdeci">std::invalid_argument InvalidArgument</div><div class="ttdef"><b>Definition</b> Exceptions.h:128</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ab8f54b4afe20ba29b5518547371cde40"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ab8f54b4afe20ba29b5518547371cde40">dftfe::utils::LengthError</a></div><div class="ttdeci">std::length_error LengthError</div><div class="ttdef"><b>Definition</b> Exceptions.h:130</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ac14217af2ed8ec238a9e8174ef0e9990"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ac14217af2ed8ec238a9e8174ef0e9990">dftfe::utils::LogicError</a></div><div class="ttdeci">std::logic_error LogicError</div><div class="ttdef"><b>Definition</b> Exceptions.h:127</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_af8c031cb849ea3c4006ddfc5f1af7833"><div class="ttname"><a href="namespacedftfe_1_1utils.html#af8c031cb849ea3c4006ddfc5f1af7833">dftfe::utils::RuntimeError</a></div><div class="ttdeci">std::runtime_error RuntimeError</div><div class="ttdef"><b>Definition</b> Exceptions.h:132</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_affdcb5d1a7aac285a5f6b3139b8da32c"><div class="ttname"><a href="namespacedftfe_1_1utils.html#affdcb5d1a7aac285a5f6b3139b8da32c">dftfe::utils::OutOfRangeError</a></div><div class="ttdeci">std::out_of_range OutOfRangeError</div><div class="ttdef"><b>Definition</b> Exceptions.h:131</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">FEBasisOperations.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="_multi_vector_8h_source.html">MultiVector.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="constraint_matrix_info_8h_source.html">constraintMatrixInfo.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="constraint_matrix_info_device_8h_source.html">constraintMatrixInfoDevice.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_device_type_config_8h_source.html">DeviceTypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code><br />
+</div>
+<p><a href="_f_e_basis_operations_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1basis" id="r_namespacedftfe_1_1basis"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis.html">dftfe::basis</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
+Enumerations</h2></td></tr>
+<tr class="memitem:a59b594d5c0c4deefb65e504b45207898" id="r_a59b594d5c0c4deefb65e504b45207898"><td class="memItemLeft" align="right" valign="top">enum &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">dftfe::basis::UpdateFlags</a> { <br />
+&#160;&#160;<a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898af4af425a714895abadf66ecf04c5c1a0">dftfe::basis::update_default</a> = 0
+, <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898a095fedfd2ca7d7f5e9a7763b85034463">dftfe::basis::update_values</a> = 0x0001
+, <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aff140305bf0ad0a32a592251cd5799c5">dftfe::basis::update_gradients</a> = 0x0002
+, <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aa5dfe1fc7ae4c74d7cf29a46cf9dd752">dftfe::basis::update_transpose</a> = 0x0004
+, <br />
+&#160;&#160;<a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898a54200e0d4b3813bf7d51fa7e40d99d9b">dftfe::basis::update_quadpoints</a> = 0x0008
+, <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898ac84d0cdf144a28bc6d7c753a4264ea49">dftfe::basis::update_inversejacobians</a> = 0x0010
+, <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aee5ee7a0292e2d74dca40a7df4d79002">dftfe::basis::update_jxw</a> = 0x0020
+<br />
+ }</td></tr>
+<tr class="separator:a59b594d5c0c4deefb65e504b45207898"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a1e087bcab2de5ca7747d1d306c752a29" id="r_a1e087bcab2de5ca7747d1d306c752a29"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis.html#a1e087bcab2de5ca7747d1d306c752a29">dftfe::basis::operator|</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</td></tr>
+<tr class="separator:a1e087bcab2de5ca7747d1d306c752a29"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2cc9c04d0f959faadd30c609ced094f6" id="r_a2cc9c04d0f959faadd30c609ced094f6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis.html#a2cc9c04d0f959faadd30c609ced094f6">dftfe::basis::operator|=</a> (<a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</td></tr>
+<tr class="separator:a2cc9c04d0f959faadd30c609ced094f6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a968aecdead1f0467074cacbbedc3492c" id="r_a968aecdead1f0467074cacbbedc3492c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis.html#a968aecdead1f0467074cacbbedc3492c">dftfe::basis::operator&amp;</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</td></tr>
+<tr class="separator:a968aecdead1f0467074cacbbedc3492c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aae43e26dc49262b93899c9a9edccc420" id="r_aae43e26dc49262b93899c9a9edccc420"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis.html#aae43e26dc49262b93899c9a9edccc420">dftfe::basis::operator&amp;=</a> (<a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</td></tr>
+<tr class="separator:aae43e26dc49262b93899c9a9edccc420"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">FEBasisOperations.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_f_e_basis_operations_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef dftfeFEBasisOperations_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define dftfeFEBasisOperations_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="_multi_vector_8h.html">MultiVector.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span> </div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>{</div>
+<div class="foldopen" id="foldopen00030" data-start="{" data-end="}">
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html">   30</a></span>  <span class="keyword">namespace </span>basis</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  {</div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">   32</a></span>    <span class="keyword">enum</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898af4af425a714895abadf66ecf04c5c1a0">   34</a></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898af4af425a714895abadf66ecf04c5c1a0">update_default</a> = 0,</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898a095fedfd2ca7d7f5e9a7763b85034463">   36</a></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898a095fedfd2ca7d7f5e9a7763b85034463">update_values</a> = 0x0001,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span> </div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aff140305bf0ad0a32a592251cd5799c5">   38</a></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aff140305bf0ad0a32a592251cd5799c5">update_gradients</a> = 0x0002,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aa5dfe1fc7ae4c74d7cf29a46cf9dd752">   40</a></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aa5dfe1fc7ae4c74d7cf29a46cf9dd752">update_transpose</a> = 0x0004,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898a54200e0d4b3813bf7d51fa7e40d99d9b">   42</a></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898a54200e0d4b3813bf7d51fa7e40d99d9b">update_quadpoints</a> = 0x0008,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898ac84d0cdf144a28bc6d7c753a4264ea49">   44</a></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898ac84d0cdf144a28bc6d7c753a4264ea49">update_inversejacobians</a> = 0x0010,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aee5ee7a0292e2d74dca40a7df4d79002">   46</a></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aee5ee7a0292e2d74dca40a7df4d79002">update_jxw</a> = 0x0020,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    };</div>
+</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <span class="keyword">inline</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a></div>
+<div class="foldopen" id="foldopen00050" data-start="{" data-end="}">
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a1e087bcab2de5ca7747d1d306c752a29">   50</a></span>    <a class="code hl_function" href="namespacedftfe_1_1basis.html#a1e087bcab2de5ca7747d1d306c752a29">operator|</a>(<span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    {</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keywordflow">return</span> <span class="keyword">static_cast&lt;</span><a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a><span class="keyword">&gt;</span>(<span class="keyword">static_cast&lt;</span><span class="keywordtype">unsigned</span> <span class="keywordtype">int</span><span class="keyword">&gt;</span>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>) |</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>                                      <span class="keyword">static_cast&lt;</span><span class="keywordtype">unsigned</span> <span class="keywordtype">int</span><span class="keyword">&gt;</span>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>));</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    }</div>
+</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>    <span class="keyword">inline</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;</div>
+<div class="foldopen" id="foldopen00059" data-start="{" data-end="}">
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a2cc9c04d0f959faadd30c609ced094f6">   59</a></span>    <a class="code hl_function" href="namespacedftfe_1_1basis.html#a2cc9c04d0f959faadd30c609ced094f6">operator|=</a>(<a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    {</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a> | <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>;</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    }</div>
+</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span> </div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="foldopen" id="foldopen00066" data-start="{" data-end="}">
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#a968aecdead1f0467074cacbbedc3492c">   66</a></span>    <span class="keyword">inline</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="code hl_function" href="namespacedftfe_1_1basis.html#a968aecdead1f0467074cacbbedc3492c">operator&amp;</a>(<span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    {</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      <span class="keywordflow">return</span> <span class="keyword">static_cast&lt;</span><a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a><span class="keyword">&gt;</span>(<span class="keyword">static_cast&lt;</span><span class="keywordtype">unsigned</span> <span class="keywordtype">int</span><span class="keyword">&gt;</span>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>) &amp;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>                                      <span class="keyword">static_cast&lt;</span><span class="keywordtype">unsigned</span> <span class="keywordtype">int</span><span class="keyword">&gt;</span>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>));</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    }</div>
+</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>    <span class="keyword">inline</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;</div>
+<div class="foldopen" id="foldopen00074" data-start="{" data-end="}">
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis.html#aae43e26dc49262b93899c9a9edccc420">   74</a></span>    <a class="code hl_function" href="namespacedftfe_1_1basis.html#aae43e26dc49262b93899c9a9edccc420">operator&amp;=</a>(<a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>    {</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a> &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    }</div>
+</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>              <span class="keyword">typename</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>              <a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;</div>
+<div class="foldopen" id="foldopen00084" data-start="{" data-end="};">
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">   84</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">FEBasisOperations</a></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    {</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keyword">protected</span>:</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>      <span class="keyword">mutable</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acc268d98b40e5f269e206a868430aa68">   88</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acc268d98b40e5f269e206a868430aa68">tempCellNodalData</a>, <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9e2e8d2e8e874783a09ba5a22a2483da">tempQuadratureGradientsData</a>,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aecfc883a9da0d63b45f3f2357a39e936">   89</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aecfc883a9da0d63b45f3f2357a39e936">tempQuadratureGradientsDataNonAffine</a>;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      <span class="keyword">mutable</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a228ab89933cd47940c6f08960db2a8cd">   91</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a228ab89933cd47940c6f08960db2a8cd">tempCellGradientsBlock</a>, <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4d30aed0667d4d5a4d6599d8f5aa7097">tempCellGradientsBlock2</a>, <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab22a3238bb47ebd6aae92ab85b149925">tempCellValuesBlock</a>,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adfe8a8befcd60346d266771f7a7fd34a">   92</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adfe8a8befcd60346d266771f7a7fd34a">tempCellMatrixBlock</a>;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>      <span class="keyword">mutable</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;dftfe::global_size_type, memorySpace&gt;</a></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9f19fc44456e7d05d31fbb5876ee0768">   94</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9f19fc44456e7d05d31fbb5876ee0768">zeroIndexVec</a>;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      std::shared_ptr&lt;dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a47e769f046a0cc59e6459a454da6db36">   96</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a47e769f046a0cc59e6459a454da6db36">d_BLASWrapperPtr</a>;</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span> </div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">       * @brief Constructor</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adbb30c93ec2d8500c5d731fb6d77be4d">  102</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adbb30c93ec2d8500c5d731fb6d77be4d">FEBasisOperations</a>(</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>        std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>);</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment"></span> </div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">       * @brief Default Destructor</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3536f38c5667cfdac1718efdc70f162d">  110</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3536f38c5667cfdac1718efdc70f162d">~FEBasisOperations</a>() = <span class="keywordflow">default</span>;</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment"></span> </div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">       * @brief Clears the FEBasisOperations internal storage.</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8e5c3636aa3796d457ee5abbf6132f28">  116</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8e5c3636aa3796d457ee5abbf6132f28">clear</a>();</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment"></span> </div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">       * @brief fills required data structures for the given dofHandlerID</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">       * @param[in] matrixFreeData MatrixFree object.</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">       * @param[in] constraintsVector std::vector of AffineConstraints, should</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">       * be the same vector which was passed for the construction of the given</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">       * MatrixFree object.</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">       * @param[in] dofHandlerID dofHandler index to be used for getting data</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">       * from the MatrixFree object.</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">       * @param[in] quadratureID std::vector of quadratureIDs to be used, should</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">       * be the same IDs which were used during the construction of the given</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">       * MatrixFree object.</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aab844ef88af3deb52f82464d79d73c17">  131</a></span>        <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aab844ef88af3deb52f82464d79d73c17">init</a>(dealii::MatrixFree&lt;3, ValueTypeBasisData&gt; &amp;<a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af7bd51a3a6146ec5d94bf4de738ec6e8">matrixFreeData</a>,</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>             std::vector&lt;<span class="keyword">const</span> dealii::AffineConstraints&lt;ValueTypeBasisData&gt; *&gt;</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>               &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintsVector</a>,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>             <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerID</a>,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>             <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureID</a>,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>             <span class="keyword">const</span> std::vector&lt;UpdateFlags&gt;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">updateFlags</a>);</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment"></span> </div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">       * @brief fills required data structures from another FEBasisOperations object</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">       * @param[in] basisOperationsSrc Source FEBasisOperations object.</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>      <span class="keyword">template</span> &lt;dftfe::utils::MemorySpace memorySpaceSrc&gt;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac55998b99e5823d76c16395cae010aa6">  144</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac55998b99e5823d76c16395cae010aa6">init</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">FEBasisOperations</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsSrc</a>);</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment"></span> </div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment">       * @brief sets internal variables and optionally resizes internal temp storage for interpolation operations</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">       * @param[in] vecBlockSize block size to used for operations on vectors,</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">       * this has to be set to the exact value before any such operations are</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">       * called.</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">       * @param[in] cellBlockSize block size to used for cells, this has to be</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">       * set to a value greater than or equal to the required value before any</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">       * such operations are called</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">       * @param[in] quadratureID Quadrature index to be used.</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">       * @param[in] isResizeTempStorage whether to resize internal tempstorage.</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2555fdd844fad949d7d75a841ec9cbad">  160</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2555fdd844fad949d7d75a841ec9cbad">reinit</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vecBlockSize</a>,</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>             <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellBlockSize</a>,</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>             <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureID</a>,</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>             <span class="keyword">const</span> <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isResizeTempStorageForInerpolation</a> = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>             <span class="keyword">const</span> <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isResizeTempStorageForCellMatrices</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span> </div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>      <span class="comment">// private:</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>      <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">constraintInfoClass</a> =</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>        <span class="keyword">typename</span> std::conditional&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> ==</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>                                    <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>,</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>                                  dftUtils::constraintMatrixInfoDevice,</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>                                  <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a>&gt;::type;</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="preprocessor">#else</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abb88f25ba1c89bb8792fc86e15764f34">  174</a></span>      <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">constraintInfoClass</a> = <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a>;</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span> </div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span> </div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment"></span> </div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">       * @brief Initializes indexset maps from process level indices to cell level indices for a single vector, also initializes cell index to cellid map.</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad5942afe149a14f20b9909cadc48b014">  183</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad5942afe149a14f20b9909cadc48b014">initializeIndexMaps</a>();</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment"></span> </div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">       * @brief Initializes indexset maps from process level indices to cell level indices for multivectors.</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad23d66c29a340d766151d415145e260b">  189</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad23d66c29a340d766151d415145e260b">initializeFlattenedIndexMaps</a>();</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment"></span> </div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">       * @brief Initializes the constraintMatrixInfo object.</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a309cbe7cc8637063880fd934b43c139c">  195</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a309cbe7cc8637063880fd934b43c139c">initializeConstraints</a>();</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment"></span> </div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment">       * @brief Reinitializes the constraintMatrixInfo object.</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6026d5afb2ab06ce56e99998079cd1d9">  201</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6026d5afb2ab06ce56e99998079cd1d9">reinitializeConstraints</a>(</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>        std::vector&lt;<span class="keyword">const</span> dealii::AffineConstraints&lt;ValueTypeBasisData&gt; *&gt;</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintsVector</a>);</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment"></span> </div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">       * @brief Constructs the MPIPatternP2P object.</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1de6b0d13f6040140452081df5b50b16">  209</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1de6b0d13f6040140452081df5b50b16">initializeMPIPattern</a>();</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment"></span> </div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">       * @brief Fill the shape function data and jacobian data in the ValueTypeBasisCoeff datatype.</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab3e94bdf3482ef18d7344d23666cb006">  215</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab3e94bdf3482ef18d7344d23666cb006">initializeShapeFunctionAndJacobianData</a>();</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment"></span> </div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment">       * @brief Fill the shape function data and jacobian data in the ValueTypeBasisData datatype.</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aba877d7052542a0ca452a8793c3cfcc9">  221</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aba877d7052542a0ca452a8793c3cfcc9">initializeShapeFunctionAndJacobianBasisData</a>();</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span> </div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment"></span> </div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">       * @brief Computes the cell-level stiffness matrix.</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaea1d90d6abba6687b0d064949b75396">  228</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaea1d90d6abba6687b0d064949b75396">computeCellStiffnessMatrix</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureID</a>,</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>                                 <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellsBlockSize</a>,</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>                                 <span class="keyword">const</span> <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisType</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>                                 <span class="keyword">const</span> <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ceoffType</a> = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span> </div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a12dfe49ca3c3793a0ed3c490fa4927e2">  234</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a12dfe49ca3c3793a0ed3c490fa4927e2">computeCellMassMatrix</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureID</a>,</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>                            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellsBlockSize</a>,</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>                            <span class="keyword">const</span> <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisType</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>                            <span class="keyword">const</span> <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ceoffType</a> = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span> </div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2ee61fb405bd52f8879de11a312335cc">  240</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2ee61fb405bd52f8879de11a312335cc">computeWeightedCellMassMatrix</a>(</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>        <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRangeTotal</a>,</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">weights</a>,</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">weightedCellMassMatrix</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span> </div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a71a0d1f34faa95585415244991913626">  247</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a71a0d1f34faa95585415244991913626">computeWeightedCellNjGradNiMatrix</a>(</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>        <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRangeTotal</a>,</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">weights</a>,</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">weightedCellNjGradNiMatrix</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span> </div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9c13d83fbd89cec84ee6fcc5065f6bee">  254</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9c13d83fbd89cec84ee6fcc5065f6bee">computeWeightedCellNjGradNiPlusNiGradNjMatrix</a>(</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>        <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRangeTotal</a>,</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">weights</a>,</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">weightedCellNjGradNiPlusNiGradNjMatrix</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span> </div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a52706ca06f68ff021f4a29c64705c472">  261</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a52706ca06f68ff021f4a29c64705c472">computeInverseSqrtMassVector</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisType</a> = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>                                   <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ceoffType</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment"></span> </div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">       * @brief Resizes the internal temp storage to be sufficient for the vector and cell block sizes provided in reinit.</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a486122211d001f6d82c77176540784f6">  268</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a486122211d001f6d82c77176540784f6">resizeTempStorage</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isResizeTempStorageForInerpolation</a>,</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>                        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isResizeTempStorageForCellMatrices</a>);</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment"></span> </div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment">       * @brief Number of quadrature points per cell for the quadratureID set in reinit.</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a11e568f61bd04e68e6cc855ca9f446cd">  275</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a11e568f61bd04e68e6cc855ca9f446cd">nQuadsPerCell</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment"></span> </div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment">       * @brief Number of DoFs per cell for the dofHandlerID set in init.</span></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abf087d5350a4a461df31596570eeb529">  281</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abf087d5350a4a461df31596570eeb529">nDofsPerCell</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment"></span> </div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment">       * @brief Number of locally owned cells on the current processor.</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8038aba6dff161be6faa2dffe0cd7aed">  287</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8038aba6dff161be6faa2dffe0cd7aed">nCells</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span><span class="comment"></span> </div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment">       * @brief Number of DoFs on the current processor, locally owned + ghosts.</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a9e40ced6c16218300fd906d89bf6c">  293</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a9e40ced6c16218300fd906d89bf6c">nRelaventDofs</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span><span class="comment"></span> </div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment">       * @brief Number of locally owned DoFs on the current processor.</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#affa4970ca92f2e17df8666042aac7b8a">  299</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#affa4970ca92f2e17df8666042aac7b8a">nOwnedDofs</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span><span class="comment"></span> </div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span><span class="comment">       * @brief Shape function values at quadrature points.</span></div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span><span class="comment">       * @param[in] transpose if false the the data is indexed as [iQuad *</span></div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="comment">       * d_nDofsPerCell + iNode] and if true it is indexed as [iNode *</span></div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment">       * d_nQuadsPerCell + iQuad].</span></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1c510984eb0b62540b6a3fd321babe5">  308</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1c510984eb0b62540b6a3fd321babe5">shapeFunctionData</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span><span class="comment"></span> </div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment">       * @brief Shape function gradient values at quadrature points.</span></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment">       * @param[in] transpose if false the the data is indexed as [iDim *</span></div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment">       * d_nQuadsPerCell * d_nDofsPerCell + iQuad * d_nDofsPerCell + iNode] and</span></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment">       * if true it is indexed as [iDim * d_nQuadsPerCell * d_nDofsPerCell +</span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span><span class="comment">       * iNode * d_nQuadsPerCell + iQuad].</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6d30e6517f8eb90d6ba6c4ff19b5932f">  318</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6d30e6517f8eb90d6ba6c4ff19b5932f">shapeFunctionGradientData</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span><span class="comment"></span> </div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span><span class="comment">       * @brief Inverse Jacobian matrices, for cartesian cells returns the</span></div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span><span class="comment">       * diagonal elements of the inverse Jacobian matrices for each cell, for</span></div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span><span class="comment">       * affine cells returns the 3x3 inverse Jacobians for each cell otherwise</span></div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span><span class="comment">       * returns the 3x3 inverse Jacobians at each quad point for each cell.</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41bc92182d3bf1269f5417797f7d7536">  327</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41bc92182d3bf1269f5417797f7d7536">inverseJacobians</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span><span class="comment"></span> </div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment">       * @brief determinant of Jacobian times the quadrature weight at each</span></div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span><span class="comment">       * quad point for each cell.</span></div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a801f0d7f73b94cf4d8bbb8e60f6d9088">  334</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a801f0d7f73b94cf4d8bbb8e60f6d9088">JxW</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span><span class="comment"></span> </div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">       * @brief quad point coordinates for each cell.</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>,</div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &amp;</div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0835948b8ed283252d137bea307ca3e0">  341</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0835948b8ed283252d137bea307ca3e0">quadPoints</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span><span class="comment"></span> </div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span><span class="comment">       * @brief Shape function values at quadrature points in ValueTypeBasisData.</span></div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span><span class="comment">       * @param[in] transpose if false the the data is indexed as [iQuad *</span></div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span><span class="comment">       * d_nDofsPerCell + iNode] and if true it is indexed as [iNode *</span></div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span><span class="comment">       * d_nQuadsPerCell + iQuad].</span></div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00350" data-start="{" data-end="}">
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4c39e8dc65470249cc63a83053443859">  350</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4c39e8dc65470249cc63a83053443859">shapeFunctionBasisData</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose</a> = <span class="keyword">false</span>)<span class="keyword"> const</span></div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span>          {</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span>            <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose</a> ?</div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>                     <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad90033cf29e9de18e0d61ad0312dfda9">d_shapeFunctionDataTranspose</a>.find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)-&gt;second :</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span>                     <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa73e4b5778e261d41d1eef52d645d721">d_shapeFunctionData</a>.find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)-&gt;second;</div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span>          }</div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span>          {</div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span>            <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose</a> ?</div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span>                     <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afe863f23b945b6f698994da0ecd481d3">d_shapeFunctionBasisDataTranspose</a>.find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)</div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span>                       -&gt;second :</div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span>                     <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2d2a2bfb434f15a5082feef102e5815">d_shapeFunctionBasisData</a>.find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)-&gt;second;</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span>          }</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>      }<span class="comment"></span></div>
+</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span><span class="comment">       * @brief Shape function gradient values at quadrature points in ValueTypeBasisData.</span></div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span><span class="comment">       * @param[in] transpose if false the the data is indexed as [iDim *</span></div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span><span class="comment">       * d_nQuadsPerCell * d_nDofsPerCell + iQuad * d_nDofsPerCell + iNode] and</span></div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span><span class="comment">       * if true it is indexed as [iDim * d_nQuadsPerCell * d_nDofsPerCell +</span></div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span><span class="comment">       * iNode * d_nQuadsPerCell + iQuad].</span></div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00375" data-start="{" data-end="}">
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af6e5362d54d03bd387b8cb12447b851e">  375</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af6e5362d54d03bd387b8cb12447b851e">shapeFunctionGradientBasisData</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose</a> = <span class="keyword">false</span>)<span class="keyword"> const</span></div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span>          {</div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span>            <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose</a> ?</div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>                     <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1df3c89362e6c44a60cfa00cd82850c">d_shapeFunctionGradientDataTranspose</a>.find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)</div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>                       -&gt;second :</div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>                     <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3d06a629bacfddba8c4c1ce87913e049">d_shapeFunctionGradientData</a>.find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)-&gt;second;</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>          }</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span>          {</div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span>            <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose</a> ?</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span>                     <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a917664aa715bf37f4f5a107586549b4d">d_shapeFunctionGradientBasisDataTranspose</a></div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span>                       .find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)</div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span>                       -&gt;second :</div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span>                     <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9a0d7bb14b2d23a1348885dcc2d8beed">d_shapeFunctionGradientBasisData</a>.find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)</div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span>                       -&gt;second;</div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span>          }</div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span>      }</div>
+</div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span><span class="comment"></span> </div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span><span class="comment">       * @brief Inverse Jacobian matrices in ValueTypeBasisData, for cartesian cells returns the</span></div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span><span class="comment">       * diagonal elements of the inverse Jacobian matrices for each cell, for</span></div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span><span class="comment">       * affine cells returns the 3x3 inverse Jacobians for each cell otherwise</span></div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span><span class="comment">       * returns the 3x3 inverse Jacobians at each quad point for each cell.</span></div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00403" data-start="{" data-end="}">
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a461f57651be421aa539432f2412860b7">  403</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a461f57651be421aa539432f2412860b7">inverseJacobiansBasisData</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span>          {</div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad9501d82d85fef0f6c6bb9b0ec710eed">d_inverseJacobianData</a></div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span>              .find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1424645e0b762a66472682fd64df14a7">areAllCellsAffine</a> ? 0 : <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)</div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span>              -&gt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">second</a>;</div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span>          }</div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span>          {</div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1b66a03fb2865602c6d25980e711062">d_inverseJacobianBasisData</a></div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span>              .find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1424645e0b762a66472682fd64df14a7">areAllCellsAffine</a> ? 0 : <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)</div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span>              -&gt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">second</a>;</div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span>          }</div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span>      }</div>
+</div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span><span class="comment"></span> </div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span><span class="comment">       * @brief determinant of Jacobian times the quadrature weight in ValueTypeBasisData at each</span></div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span><span class="comment">       * quad point for each cell.</span></div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00425" data-start="{" data-end="}">
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2bf2d374394255639a0a7650112c11a">  425</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2bf2d374394255639a0a7650112c11a">JxWBasisData</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>          {</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a352d87046945ee787cbc1b5537562665">d_JxWData</a>.find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)-&gt;second;</div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span>          }</div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span>          {</div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aac62adc59654093c9e5038ca67f52048">d_JxWBasisData</a>.find(<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>)-&gt;second;</div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span>          }</div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span>      }</div>
+</div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span><span class="comment"></span> </div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span><span class="comment">       * @brief Cell level stiffness matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00442" data-start="{" data-end="}">
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a466e44a3c795df64bc010c3ba4b633f6">  442</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a466e44a3c795df64bc010c3ba4b633f6">cellStiffnessMatrix</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span>          {</div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8479807a48a48fea052eb8477444c3a1">d_cellStiffnessMatrixBasisType</a>;</div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span>          }</div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno">  450</span>          {</div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa5f0cdeb79b01c6157f62247312d1a27">d_cellStiffnessMatrixCoeffType</a>;</div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>          }</div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span>      }</div>
+</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span> </div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span><span class="comment"></span> </div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span><span class="comment">       * @brief Cell level stiffness matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2eb2f4a9551c21f7717ce63cdfb1eac9">  460</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2eb2f4a9551c21f7717ce63cdfb1eac9">cellStiffnessMatrixBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span> </div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span><span class="comment"></span> </div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span><span class="comment">       * @brief Cell level mass matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00467" data-start="{" data-end="}">
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af5fd76f49f5b308de43079d8861b14bc">  467</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af5fd76f49f5b308de43079d8861b14bc">cellMassMatrix</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno">  468</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span>          {</div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae248ec33a47b783acfd25d5fede4ddde">d_cellMassMatrixBasisType</a>;</div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>          }</div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span>          {</div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a66f3e7039c5e43a6dc5ed64770f76957">d_cellMassMatrixCoeffType</a>;</div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span>          }</div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span>      }</div>
+</div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span> </div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno">  480</span><span class="comment"></span> </div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span><span class="comment">       * @brief Cell level mass matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af8b7671a4af85082fba467da36bbcde7">  485</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af8b7671a4af85082fba467da36bbcde7">cellMassMatrixBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno">  486</span> </div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span><span class="comment"></span> </div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno">  489</span><span class="comment">       * @brief Cell level inverse sqrt diagonal mass matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno">  491</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00492" data-start="{" data-end="}">
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad4cbee2f9a4488be086275e2e0a4e1ae">  492</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad4cbee2f9a4488be086275e2e0a4e1ae">cellInverseSqrtMassVector</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span>          {</div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8942e4508271f0b2bee1d49811bf3472">d_cellInverseSqrtMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno">  498</span>          }</div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span>          {</div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno">  501</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaa6cf9f43835c85c46aa32b7a9eb4cd9">d_cellInverseSqrtMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno">  502</span>          }</div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno">  503</span>      }</div>
+</div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno">  504</span><span class="comment"></span> </div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno">  505</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno">  506</span><span class="comment">       * @brief Cell level inverse diagonal mass matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00509" data-start="{" data-end="}">
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a694c059ab6fb49f3201e3151a8ce43">  509</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a694c059ab6fb49f3201e3151a8ce43">cellInverseMassVector</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno">  512</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>          {</div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno">  514</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a22a8f925123b12941e311c915a6e8564">d_cellInverseMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span>          }</div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span>          {</div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abbc5934631220b69d512534c10e61bb0">d_cellInverseMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span>          }</div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno">  520</span>      }</div>
+</div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno">  521</span><span class="comment"></span> </div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span><span class="comment">       * @brief Cell level sqrt diagonal mass matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00526" data-start="{" data-end="}">
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a979356785aeb651740daf3ff953255e0">  526</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a979356785aeb651740daf3ff953255e0">cellSqrtMassVector</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno">  527</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00528" name="l00528"></a><span class="lineno">  528</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00529" name="l00529"></a><span class="lineno">  529</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00530" name="l00530"></a><span class="lineno">  530</span>          {</div>
+<div class="line"><a id="l00531" name="l00531"></a><span class="lineno">  531</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab5f6b317705a512845970014529a6b3c">d_cellSqrtMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00532" name="l00532"></a><span class="lineno">  532</span>          }</div>
+<div class="line"><a id="l00533" name="l00533"></a><span class="lineno">  533</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00534" name="l00534"></a><span class="lineno">  534</span>          {</div>
+<div class="line"><a id="l00535" name="l00535"></a><span class="lineno">  535</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a195add194bd17f43288b8b337d6600ed">d_cellSqrtMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00536" name="l00536"></a><span class="lineno">  536</span>          }</div>
+<div class="line"><a id="l00537" name="l00537"></a><span class="lineno">  537</span>      }</div>
+</div>
+<div class="line"><a id="l00538" name="l00538"></a><span class="lineno">  538</span><span class="comment"></span> </div>
+<div class="line"><a id="l00539" name="l00539"></a><span class="lineno">  539</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00540" name="l00540"></a><span class="lineno">  540</span><span class="comment">       * @brief Cell level diagonal mass matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00541" name="l00541"></a><span class="lineno">  541</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00542" name="l00542"></a><span class="lineno">  542</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00543" data-start="{" data-end="}">
+<div class="line"><a id="l00543" name="l00543"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0c84683ff1123333bb30b3baf44fb01c">  543</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0c84683ff1123333bb30b3baf44fb01c">cellMassVector</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00544" name="l00544"></a><span class="lineno">  544</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00545" name="l00545"></a><span class="lineno">  545</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00546" name="l00546"></a><span class="lineno">  546</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00547" name="l00547"></a><span class="lineno">  547</span>          {</div>
+<div class="line"><a id="l00548" name="l00548"></a><span class="lineno">  548</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad1f7afe9f90ea8f2efeb22a5bf969c38">d_cellMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00549" name="l00549"></a><span class="lineno">  549</span>          }</div>
+<div class="line"><a id="l00550" name="l00550"></a><span class="lineno">  550</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00551" name="l00551"></a><span class="lineno">  551</span>          {</div>
+<div class="line"><a id="l00552" name="l00552"></a><span class="lineno">  552</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adcffa45b4861272c129663d87af9d73b">d_cellMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00553" name="l00553"></a><span class="lineno">  553</span>          }</div>
+<div class="line"><a id="l00554" name="l00554"></a><span class="lineno">  554</span>      }</div>
+</div>
+<div class="line"><a id="l00555" name="l00555"></a><span class="lineno">  555</span> </div>
+<div class="line"><a id="l00556" name="l00556"></a><span class="lineno">  556</span><span class="comment"></span> </div>
+<div class="line"><a id="l00557" name="l00557"></a><span class="lineno">  557</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00558" name="l00558"></a><span class="lineno">  558</span><span class="comment">       * @brief Inverse sqrt diagonal mass matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00559" name="l00559"></a><span class="lineno">  559</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00560" name="l00560"></a><span class="lineno">  560</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00561" data-start="{" data-end="}">
+<div class="line"><a id="l00561" name="l00561"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a10148c4fc69b04325bb72bf95898b7ff">  561</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a10148c4fc69b04325bb72bf95898b7ff">inverseSqrtMassVector</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00562" name="l00562"></a><span class="lineno">  562</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00563" name="l00563"></a><span class="lineno">  563</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00564" name="l00564"></a><span class="lineno">  564</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00565" name="l00565"></a><span class="lineno">  565</span>          {</div>
+<div class="line"><a id="l00566" name="l00566"></a><span class="lineno">  566</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4fd9de851528ff56497f625902a8576f">d_inverseSqrtMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00567" name="l00567"></a><span class="lineno">  567</span>          }</div>
+<div class="line"><a id="l00568" name="l00568"></a><span class="lineno">  568</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00569" name="l00569"></a><span class="lineno">  569</span>          {</div>
+<div class="line"><a id="l00570" name="l00570"></a><span class="lineno">  570</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a15028dbbf5215f6d3cd65a5666e62e6a">d_inverseSqrtMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00571" name="l00571"></a><span class="lineno">  571</span>          }</div>
+<div class="line"><a id="l00572" name="l00572"></a><span class="lineno">  572</span>      }</div>
+</div>
+<div class="line"><a id="l00573" name="l00573"></a><span class="lineno">  573</span> </div>
+<div class="line"><a id="l00574" name="l00574"></a><span class="lineno">  574</span> </div>
+<div class="line"><a id="l00575" name="l00575"></a><span class="lineno">  575</span><span class="comment"></span> </div>
+<div class="line"><a id="l00576" name="l00576"></a><span class="lineno">  576</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00577" name="l00577"></a><span class="lineno">  577</span><span class="comment">       * @brief Inverse sqrt diagonal mass matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00578" name="l00578"></a><span class="lineno">  578</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00579" name="l00579"></a><span class="lineno">  579</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00580" data-start="{" data-end="}">
+<div class="line"><a id="l00580" name="l00580"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aab1158bee90ca82f173b4f217e305751">  580</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aab1158bee90ca82f173b4f217e305751">inverseMassVector</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00581" name="l00581"></a><span class="lineno">  581</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00582" name="l00582"></a><span class="lineno">  582</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00583" name="l00583"></a><span class="lineno">  583</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00584" name="l00584"></a><span class="lineno">  584</span>          {</div>
+<div class="line"><a id="l00585" name="l00585"></a><span class="lineno">  585</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a977447dca3eed9fc1d7aa19be27ec978">d_inverseMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00586" name="l00586"></a><span class="lineno">  586</span>          }</div>
+<div class="line"><a id="l00587" name="l00587"></a><span class="lineno">  587</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00588" name="l00588"></a><span class="lineno">  588</span>          {</div>
+<div class="line"><a id="l00589" name="l00589"></a><span class="lineno">  589</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0d2423fcc165f62d886b2f8a5352744a">d_inverseMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00590" name="l00590"></a><span class="lineno">  590</span>          }</div>
+<div class="line"><a id="l00591" name="l00591"></a><span class="lineno">  591</span>      }</div>
+</div>
+<div class="line"><a id="l00592" name="l00592"></a><span class="lineno">  592</span> </div>
+<div class="line"><a id="l00593" name="l00593"></a><span class="lineno">  593</span><span class="comment"></span> </div>
+<div class="line"><a id="l00594" name="l00594"></a><span class="lineno">  594</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00595" name="l00595"></a><span class="lineno">  595</span><span class="comment">       * @brief sqrt diagonal mass matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00596" name="l00596"></a><span class="lineno">  596</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00597" name="l00597"></a><span class="lineno">  597</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00598" data-start="{" data-end="}">
+<div class="line"><a id="l00598" name="l00598"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7aaf5c5d938594f16b9d59cc2ac4cd98">  598</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7aaf5c5d938594f16b9d59cc2ac4cd98">sqrtMassVector</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00599" name="l00599"></a><span class="lineno">  599</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00600" name="l00600"></a><span class="lineno">  600</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00601" name="l00601"></a><span class="lineno">  601</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00602" name="l00602"></a><span class="lineno">  602</span>          {</div>
+<div class="line"><a id="l00603" name="l00603"></a><span class="lineno">  603</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6b92365a09b17a5df561f0fbaca49fcd">d_sqrtMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00604" name="l00604"></a><span class="lineno">  604</span>          }</div>
+<div class="line"><a id="l00605" name="l00605"></a><span class="lineno">  605</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00606" name="l00606"></a><span class="lineno">  606</span>          {</div>
+<div class="line"><a id="l00607" name="l00607"></a><span class="lineno">  607</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5bde6758412b58e3e33da3acd0765620">d_sqrtMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00608" name="l00608"></a><span class="lineno">  608</span>          }</div>
+<div class="line"><a id="l00609" name="l00609"></a><span class="lineno">  609</span>      }</div>
+</div>
+<div class="line"><a id="l00610" name="l00610"></a><span class="lineno">  610</span><span class="comment"></span> </div>
+<div class="line"><a id="l00611" name="l00611"></a><span class="lineno">  611</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00612" name="l00612"></a><span class="lineno">  612</span><span class="comment">       * @brief diagonal mass matrix in ValueTypeBasisCoeff</span></div>
+<div class="line"><a id="l00613" name="l00613"></a><span class="lineno">  613</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00614" name="l00614"></a><span class="lineno">  614</span>      <span class="keyword">const</span> <span class="keyword">auto</span> &amp;</div>
+<div class="foldopen" id="foldopen00615" data-start="{" data-end="}">
+<div class="line"><a id="l00615" name="l00615"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0689af03d17d42c4a1b1e30a0902dfe2">  615</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0689af03d17d42c4a1b1e30a0902dfe2">massVector</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00616" name="l00616"></a><span class="lineno">  616</span><span class="keyword">      </span>{</div>
+<div class="line"><a id="l00617" name="l00617"></a><span class="lineno">  617</span>        <span class="keywordflow">if</span> <span class="keyword">constexpr</span> (std::is_same&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00618" name="l00618"></a><span class="lineno">  618</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>&gt;::value)</div>
+<div class="line"><a id="l00619" name="l00619"></a><span class="lineno">  619</span>          {</div>
+<div class="line"><a id="l00620" name="l00620"></a><span class="lineno">  620</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afb99ecdad54055682651032641aeb862">d_massVectorBasisType</a>;</div>
+<div class="line"><a id="l00621" name="l00621"></a><span class="lineno">  621</span>          }</div>
+<div class="line"><a id="l00622" name="l00622"></a><span class="lineno">  622</span>        <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00623" name="l00623"></a><span class="lineno">  623</span>          {</div>
+<div class="line"><a id="l00624" name="l00624"></a><span class="lineno">  624</span>            <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2c9148f697611468cade15e51bb5185e">d_massVectorCoeffType</a>;</div>
+<div class="line"><a id="l00625" name="l00625"></a><span class="lineno">  625</span>          }</div>
+<div class="line"><a id="l00626" name="l00626"></a><span class="lineno">  626</span>      }</div>
+</div>
+<div class="line"><a id="l00627" name="l00627"></a><span class="lineno">  627</span> </div>
+<div class="line"><a id="l00628" name="l00628"></a><span class="lineno">  628</span><span class="comment"></span> </div>
+<div class="line"><a id="l00629" name="l00629"></a><span class="lineno">  629</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00630" name="l00630"></a><span class="lineno">  630</span><span class="comment">       * @brief Cell level inverse sqrt diagonal mass matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00631" name="l00631"></a><span class="lineno">  631</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00632" name="l00632"></a><span class="lineno">  632</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00633" name="l00633"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af89a33eaaae5b085c52ce16accc1d642">  633</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af89a33eaaae5b085c52ce16accc1d642">cellInverseSqrtMassVectorBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00634" name="l00634"></a><span class="lineno">  634</span> </div>
+<div class="line"><a id="l00635" name="l00635"></a><span class="lineno">  635</span><span class="comment"></span> </div>
+<div class="line"><a id="l00636" name="l00636"></a><span class="lineno">  636</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00637" name="l00637"></a><span class="lineno">  637</span><span class="comment">       * @brief Cell level inverse  diagonal mass matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00638" name="l00638"></a><span class="lineno">  638</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00639" name="l00639"></a><span class="lineno">  639</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00640" name="l00640"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2fcc54a125ce588c675d745dfc4b5a33">  640</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2fcc54a125ce588c675d745dfc4b5a33">cellInverseMassVectorBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00641" name="l00641"></a><span class="lineno">  641</span> </div>
+<div class="line"><a id="l00642" name="l00642"></a><span class="lineno">  642</span><span class="comment"></span> </div>
+<div class="line"><a id="l00643" name="l00643"></a><span class="lineno">  643</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00644" name="l00644"></a><span class="lineno">  644</span><span class="comment">       * @brief Cell level sqrt diagonal mass matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00645" name="l00645"></a><span class="lineno">  645</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00646" name="l00646"></a><span class="lineno">  646</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00647" name="l00647"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a957416b5d5a1cc03c1531d09aca60338">  647</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a957416b5d5a1cc03c1531d09aca60338">cellSqrtMassVectorBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00648" name="l00648"></a><span class="lineno">  648</span> </div>
+<div class="line"><a id="l00649" name="l00649"></a><span class="lineno">  649</span><span class="comment"></span> </div>
+<div class="line"><a id="l00650" name="l00650"></a><span class="lineno">  650</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00651" name="l00651"></a><span class="lineno">  651</span><span class="comment">       * @brief Cell level diagonal mass matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00652" name="l00652"></a><span class="lineno">  652</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00653" name="l00653"></a><span class="lineno">  653</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00654" name="l00654"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa92a7d44f550136f11d2ee4892b55769">  654</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa92a7d44f550136f11d2ee4892b55769">cellMassVectorBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00655" name="l00655"></a><span class="lineno">  655</span><span class="comment"></span> </div>
+<div class="line"><a id="l00656" name="l00656"></a><span class="lineno">  656</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00657" name="l00657"></a><span class="lineno">  657</span><span class="comment">       * @brief Inverse sqrt diagonal mass matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00658" name="l00658"></a><span class="lineno">  658</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00659" name="l00659"></a><span class="lineno">  659</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00660" name="l00660"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0a3362bf22d011d318b6824146b23c02">  660</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0a3362bf22d011d318b6824146b23c02">inverseSqrtMassVectorBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00661" name="l00661"></a><span class="lineno">  661</span><span class="comment"></span> </div>
+<div class="line"><a id="l00662" name="l00662"></a><span class="lineno">  662</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00663" name="l00663"></a><span class="lineno">  663</span><span class="comment">       * @brief Inverse diagonal mass matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00664" name="l00664"></a><span class="lineno">  664</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00665" name="l00665"></a><span class="lineno">  665</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00666" name="l00666"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adf406f0b0bab3d1544750ec80588e7b7">  666</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adf406f0b0bab3d1544750ec80588e7b7">inverseMassVectorBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00667" name="l00667"></a><span class="lineno">  667</span><span class="comment"></span> </div>
+<div class="line"><a id="l00668" name="l00668"></a><span class="lineno">  668</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00669" name="l00669"></a><span class="lineno">  669</span><span class="comment">       * @brief sqrt diagonal mass matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00670" name="l00670"></a><span class="lineno">  670</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00671" name="l00671"></a><span class="lineno">  671</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00672" name="l00672"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1f68723dc3a7c14b7dac7f97be56eee">  672</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1f68723dc3a7c14b7dac7f97be56eee">sqrtMassVectorBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00673" name="l00673"></a><span class="lineno">  673</span><span class="comment"></span> </div>
+<div class="line"><a id="l00674" name="l00674"></a><span class="lineno">  674</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00675" name="l00675"></a><span class="lineno">  675</span><span class="comment">       * @brief diagonal mass matrix in ValueTypeBasisData</span></div>
+<div class="line"><a id="l00676" name="l00676"></a><span class="lineno">  676</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00677" name="l00677"></a><span class="lineno">  677</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00678" name="l00678"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a60133f0eed7281470f267b18bf584696">  678</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a60133f0eed7281470f267b18bf584696">massVectorBasisData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00679" name="l00679"></a><span class="lineno">  679</span><span class="comment"></span> </div>
+<div class="line"><a id="l00680" name="l00680"></a><span class="lineno">  680</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00681" name="l00681"></a><span class="lineno">  681</span><span class="comment">       * @brief returns 2 if all cells on current processor are Cartesian,</span></div>
+<div class="line"><a id="l00682" name="l00682"></a><span class="lineno">  682</span><span class="comment">       * 1 if all cells on current processor are affine and 0 otherwise.</span></div>
+<div class="line"><a id="l00683" name="l00683"></a><span class="lineno">  683</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00684" name="l00684"></a><span class="lineno">  684</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00685" name="l00685"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a182ad4e188808b47c915c1205660a2ed">  685</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a182ad4e188808b47c915c1205660a2ed">cellsTypeFlag</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00686" name="l00686"></a><span class="lineno">  686</span><span class="comment"></span> </div>
+<div class="line"><a id="l00687" name="l00687"></a><span class="lineno">  687</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00688" name="l00688"></a><span class="lineno">  688</span><span class="comment">       * @brief returns the deal.ii cellID corresponing to given cell Index.</span></div>
+<div class="line"><a id="l00689" name="l00689"></a><span class="lineno">  689</span><span class="comment">       * @param[in] iElem cell Index</span></div>
+<div class="line"><a id="l00690" name="l00690"></a><span class="lineno">  690</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00691" name="l00691"></a><span class="lineno">  691</span>      dealii::CellId</div>
+<div class="line"><a id="l00692" name="l00692"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae9d20b98e43a508cb788c9b0a534455d">  692</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae9d20b98e43a508cb788c9b0a534455d">cellID</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iElem</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00693" name="l00693"></a><span class="lineno">  693</span><span class="comment"></span> </div>
+<div class="line"><a id="l00694" name="l00694"></a><span class="lineno">  694</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00695" name="l00695"></a><span class="lineno">  695</span><span class="comment">       * @brief returns the cell index corresponding to given deal.ii cellID.</span></div>
+<div class="line"><a id="l00696" name="l00696"></a><span class="lineno">  696</span><span class="comment">       * @param[in] iElem cell Index</span></div>
+<div class="line"><a id="l00697" name="l00697"></a><span class="lineno">  697</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00698" name="l00698"></a><span class="lineno">  698</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00699" name="l00699"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8a5d936dc321091af299af8cbac95709">  699</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8a5d936dc321091af299af8cbac95709">cellIndex</a>(<span class="keyword">const</span> dealii::CellId <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellid</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00700" name="l00700"></a><span class="lineno">  700</span><span class="comment"></span> </div>
+<div class="line"><a id="l00701" name="l00701"></a><span class="lineno">  701</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00702" name="l00702"></a><span class="lineno">  702</span><span class="comment">       * @brief Creates a multivector.</span></div>
+<div class="line"><a id="l00703" name="l00703"></a><span class="lineno">  703</span><span class="comment">       * @param[in] blocksize Number of vectors in the multivector.</span></div>
+<div class="line"><a id="l00704" name="l00704"></a><span class="lineno">  704</span><span class="comment">       * @param[out] multiVector the created multivector.</span></div>
+<div class="line"><a id="l00705" name="l00705"></a><span class="lineno">  705</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00706" name="l00706"></a><span class="lineno">  706</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00707" name="l00707"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aeca3d40cc4d4671698e7fd3d1beac265">  707</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aeca3d40cc4d4671698e7fd3d1beac265">createMultiVector</a>(</div>
+<div class="line"><a id="l00708" name="l00708"></a><span class="lineno">  708</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blocksize</a>,</div>
+<div class="line"><a id="l00709" name="l00709"></a><span class="lineno">  709</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00710" name="l00710"></a><span class="lineno">  710</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">multiVector</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00711" name="l00711"></a><span class="lineno">  711</span><span class="comment"></span> </div>
+<div class="line"><a id="l00712" name="l00712"></a><span class="lineno">  712</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00713" name="l00713"></a><span class="lineno">  713</span><span class="comment">       * @brief Creates scratch multivectors.</span></div>
+<div class="line"><a id="l00714" name="l00714"></a><span class="lineno">  714</span><span class="comment">       * @param[in] vecBlockSize Number of vectors in the multivector.</span></div>
+<div class="line"><a id="l00715" name="l00715"></a><span class="lineno">  715</span><span class="comment">       * @param[out] numMultiVecs number of scratch multivectors needed with</span></div>
+<div class="line"><a id="l00716" name="l00716"></a><span class="lineno">  716</span><span class="comment">       * this vecBlockSize.</span></div>
+<div class="line"><a id="l00717" name="l00717"></a><span class="lineno">  717</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00718" name="l00718"></a><span class="lineno">  718</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00719" name="l00719"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#accf06cffc1c3c03ad2ce259c588dafae">  719</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#accf06cffc1c3c03ad2ce259c588dafae">createScratchMultiVectors</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vecBlockSize</a>,</div>
+<div class="line"><a id="l00720" name="l00720"></a><span class="lineno">  720</span>                                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMultiVecs</a> = 1) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00721" name="l00721"></a><span class="lineno">  721</span><span class="comment"></span> </div>
+<div class="line"><a id="l00722" name="l00722"></a><span class="lineno">  722</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00723" name="l00723"></a><span class="lineno">  723</span><span class="comment">       * @brief Clears scratch multivectors.</span></div>
+<div class="line"><a id="l00724" name="l00724"></a><span class="lineno">  724</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00725" name="l00725"></a><span class="lineno">  725</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00726" name="l00726"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a72e7e61c341668f67ee7e654156cf0f7">  726</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a72e7e61c341668f67ee7e654156cf0f7">clearScratchMultiVectors</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00727" name="l00727"></a><span class="lineno">  727</span><span class="comment"></span> </div>
+<div class="line"><a id="l00728" name="l00728"></a><span class="lineno">  728</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00729" name="l00729"></a><span class="lineno">  729</span><span class="comment">       * @brief Gets scratch multivectors.</span></div>
+<div class="line"><a id="l00730" name="l00730"></a><span class="lineno">  730</span><span class="comment">       * @param[in] vecBlockSize Number of vectors in the multivector.</span></div>
+<div class="line"><a id="l00731" name="l00731"></a><span class="lineno">  731</span><span class="comment">       * @param[out] numMultiVecs index of the multivector among those with the</span></div>
+<div class="line"><a id="l00732" name="l00732"></a><span class="lineno">  732</span><span class="comment">       * same vecBlockSize.</span></div>
+<div class="line"><a id="l00733" name="l00733"></a><span class="lineno">  733</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00734" name="l00734"></a><span class="lineno">  734</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueTypeBasisCoeff, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00735" name="l00735"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#add25136d4af4af94a9d884d5a5260d34">  735</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#add25136d4af4af94a9d884d5a5260d34">getMultiVector</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vecBlockSize</a>,</div>
+<div class="line"><a id="l00736" name="l00736"></a><span class="lineno">  736</span>                     <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> index = 0) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00737" name="l00737"></a><span class="lineno">  737</span><span class="comment"></span> </div>
+<div class="line"><a id="l00738" name="l00738"></a><span class="lineno">  738</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00739" name="l00739"></a><span class="lineno">  739</span><span class="comment">       * @brief Apply constraints on given multivector.</span></div>
+<div class="line"><a id="l00740" name="l00740"></a><span class="lineno">  740</span><span class="comment">       * @param[inout] multiVector the given multivector.</span></div>
+<div class="line"><a id="l00741" name="l00741"></a><span class="lineno">  741</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00742" name="l00742"></a><span class="lineno">  742</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00743" name="l00743"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a93ba35427b353d630dd46081a1437953">  743</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a93ba35427b353d630dd46081a1437953">distribute</a>(<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00744" name="l00744"></a><span class="lineno">  744</span>                                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">multiVector</a>,</div>
+<div class="line"><a id="l00745" name="l00745"></a><span class="lineno">  745</span>                 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintIndex</a> =</div>
+<div class="line"><a id="l00746" name="l00746"></a><span class="lineno">  746</span>                   std::numeric_limits&lt;unsigned int&gt;::max()) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00747" name="l00747"></a><span class="lineno">  747</span> </div>
+<div class="line"><a id="l00748" name="l00748"></a><span class="lineno">  748</span> </div>
+<div class="line"><a id="l00749" name="l00749"></a><span class="lineno">  749</span><span class="comment"></span> </div>
+<div class="line"><a id="l00750" name="l00750"></a><span class="lineno">  750</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00751" name="l00751"></a><span class="lineno">  751</span><span class="comment">       * @brief Return the underlying deal.II matrixfree object.</span></div>
+<div class="line"><a id="l00752" name="l00752"></a><span class="lineno">  752</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00753" name="l00753"></a><span class="lineno">  753</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, ValueTypeBasisData&gt; &amp;</div>
+<div class="line"><a id="l00754" name="l00754"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af7bd51a3a6146ec5d94bf4de738ec6e8">  754</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af7bd51a3a6146ec5d94bf4de738ec6e8">matrixFreeData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00755" name="l00755"></a><span class="lineno">  755</span><span class="comment"></span> </div>
+<div class="line"><a id="l00756" name="l00756"></a><span class="lineno">  756</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00757" name="l00757"></a><span class="lineno">  757</span><span class="comment">       * @brief Return the underlying deal.II dofhandler object.</span></div>
+<div class="line"><a id="l00758" name="l00758"></a><span class="lineno">  758</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00759" name="l00759"></a><span class="lineno">  759</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;</div>
+<div class="line"><a id="l00760" name="l00760"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a26ca26086d706e46309c84761e6aecfd">  760</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a26ca26086d706e46309c84761e6aecfd">getDofHandler</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00761" name="l00761"></a><span class="lineno">  761</span> </div>
+<div class="line"><a id="l00762" name="l00762"></a><span class="lineno">  762</span> </div>
+<div class="line"><a id="l00763" name="l00763"></a><span class="lineno">  763</span> </div>
+<div class="line"><a id="l00764" name="l00764"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a25646371b538c77a873af0c1da6f37c0">  764</a></span>      std::vector&lt;constraintInfoClass&gt; <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a25646371b538c77a873af0c1da6f37c0">d_constraintInfo</a>;</div>
+<div class="line"><a id="l00765" name="l00765"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af78bf5c15f93b21fc6dacacb82aa8cd1">  765</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                     <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af78bf5c15f93b21fc6dacacb82aa8cd1">d_nOMPThreads</a>;</div>
+<div class="line"><a id="l00766" name="l00766"></a><span class="lineno">  766</span>      std::vector&lt;const dealii::AffineConstraints&lt;ValueTypeBasisData&gt; *&gt;</div>
+<div class="line"><a id="l00767" name="l00767"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaa973fd189ac2847924239b5e4481684">  767</a></span>        *                                              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaa973fd189ac2847924239b5e4481684">d_constraintsVector</a>;</div>
+<div class="line"><a id="l00768" name="l00768"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a4b151b04347eaf2e8f3d0ef2c2cda5">  768</a></span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, ValueTypeBasisData&gt; *<a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a4b151b04347eaf2e8f3d0ef2c2cda5">d_matrixFreeDataPtr</a>;</div>
+<div class="line"><a id="l00769" name="l00769"></a><span class="lineno">  769</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a>,</div>
+<div class="line"><a id="l00770" name="l00770"></a><span class="lineno">  770</span>                                  <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;</div>
+<div class="line"><a id="l00771" name="l00771"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a164c6e44df33271c7e8325b7cdfe16de">  771</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a164c6e44df33271c7e8325b7cdfe16de">d_cellDofIndexToProcessDofIndexMap</a>;</div>
+<div class="line"><a id="l00772" name="l00772"></a><span class="lineno">  772</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00773" name="l00773"></a><span class="lineno">  773</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>,</div>
+<div class="line"><a id="l00774" name="l00774"></a><span class="lineno">  774</span>                                           <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;&gt;</div>
+<div class="line"><a id="l00775" name="l00775"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a92eb0587d380756113dc5b409a62e018">  775</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a92eb0587d380756113dc5b409a62e018">d_quadPoints</a>;</div>
+<div class="line"><a id="l00776" name="l00776"></a><span class="lineno">  776</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;dftfe::global_size_type, memorySpace&gt;</a></div>
+<div class="line"><a id="l00777" name="l00777"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a04816960baf839a3f2e969234fac9372">  777</a></span>                                             <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a04816960baf839a3f2e969234fac9372">d_flattenedCellDofIndexToProcessDofIndexMap</a>;</div>
+<div class="line"><a id="l00778" name="l00778"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6f0d14225d381da9d3b40aa7ee4a233f">  778</a></span>      std::vector&lt;dealii::CellId&gt;            <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6f0d14225d381da9d3b40aa7ee4a233f">d_cellIndexToCellIdMap</a>;</div>
+<div class="line"><a id="l00779" name="l00779"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a290d68bb7630238c6dbb21f5a0e47bdb">  779</a></span>      std::map&lt;dealii::CellId, unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a290d68bb7630238c6dbb21f5a0e47bdb">d_cellIdToCellIndexMap</a>;</div>
+<div class="line"><a id="l00780" name="l00780"></a><span class="lineno">  780</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00781" name="l00781"></a><span class="lineno">  781</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00782" name="l00782"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad9501d82d85fef0f6c6bb9b0ec710eed">  782</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad9501d82d85fef0f6c6bb9b0ec710eed">d_inverseJacobianData</a>;</div>
+<div class="line"><a id="l00783" name="l00783"></a><span class="lineno">  783</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00784" name="l00784"></a><span class="lineno">  784</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00785" name="l00785"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a352d87046945ee787cbc1b5537562665">  785</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a352d87046945ee787cbc1b5537562665">d_JxWData</a>;</div>
+<div class="line"><a id="l00786" name="l00786"></a><span class="lineno">  786</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00787" name="l00787"></a><span class="lineno">  787</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00788" name="l00788"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa73e4b5778e261d41d1eef52d645d721">  788</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa73e4b5778e261d41d1eef52d645d721">d_shapeFunctionData</a>;</div>
+<div class="line"><a id="l00789" name="l00789"></a><span class="lineno">  789</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00790" name="l00790"></a><span class="lineno">  790</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00791" name="l00791"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa22dca224c2cf04fb764553e1a5b9698">  791</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa22dca224c2cf04fb764553e1a5b9698">d_shapeFunctionGradientDataInternalLayout</a>;</div>
+<div class="line"><a id="l00792" name="l00792"></a><span class="lineno">  792</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00793" name="l00793"></a><span class="lineno">  793</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00794" name="l00794"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3d06a629bacfddba8c4c1ce87913e049">  794</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3d06a629bacfddba8c4c1ce87913e049">d_shapeFunctionGradientData</a>;</div>
+<div class="line"><a id="l00795" name="l00795"></a><span class="lineno">  795</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00796" name="l00796"></a><span class="lineno">  796</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00797" name="l00797"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad90033cf29e9de18e0d61ad0312dfda9">  797</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad90033cf29e9de18e0d61ad0312dfda9">d_shapeFunctionDataTranspose</a>;</div>
+<div class="line"><a id="l00798" name="l00798"></a><span class="lineno">  798</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00799" name="l00799"></a><span class="lineno">  799</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00800" name="l00800"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1df3c89362e6c44a60cfa00cd82850c">  800</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1df3c89362e6c44a60cfa00cd82850c">d_shapeFunctionGradientDataTranspose</a>;</div>
+<div class="line"><a id="l00801" name="l00801"></a><span class="lineno">  801</span> </div>
+<div class="line"><a id="l00802" name="l00802"></a><span class="lineno">  802</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00803" name="l00803"></a><span class="lineno">  803</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00804" name="l00804"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1b66a03fb2865602c6d25980e711062">  804</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1b66a03fb2865602c6d25980e711062">d_inverseJacobianBasisData</a>;</div>
+<div class="line"><a id="l00805" name="l00805"></a><span class="lineno">  805</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00806" name="l00806"></a><span class="lineno">  806</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00807" name="l00807"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aac62adc59654093c9e5038ca67f52048">  807</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aac62adc59654093c9e5038ca67f52048">d_JxWBasisData</a>;</div>
+<div class="line"><a id="l00808" name="l00808"></a><span class="lineno">  808</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00809" name="l00809"></a><span class="lineno">  809</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00810" name="l00810"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2d2a2bfb434f15a5082feef102e5815">  810</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2d2a2bfb434f15a5082feef102e5815">d_shapeFunctionBasisData</a>;</div>
+<div class="line"><a id="l00811" name="l00811"></a><span class="lineno">  811</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00812" name="l00812"></a><span class="lineno">  812</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00813" name="l00813"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9a0d7bb14b2d23a1348885dcc2d8beed">  813</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9a0d7bb14b2d23a1348885dcc2d8beed">d_shapeFunctionGradientBasisData</a>;</div>
+<div class="line"><a id="l00814" name="l00814"></a><span class="lineno">  814</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00815" name="l00815"></a><span class="lineno">  815</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00816" name="l00816"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afe863f23b945b6f698994da0ecd481d3">  816</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afe863f23b945b6f698994da0ecd481d3">d_shapeFunctionBasisDataTranspose</a>;</div>
+<div class="line"><a id="l00817" name="l00817"></a><span class="lineno">  817</span>      std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00818" name="l00818"></a><span class="lineno">  818</span>               <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00819" name="l00819"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a917664aa715bf37f4f5a107586549b4d">  819</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a917664aa715bf37f4f5a107586549b4d">d_shapeFunctionGradientBasisDataTranspose</a>;</div>
+<div class="line"><a id="l00820" name="l00820"></a><span class="lineno">  820</span> </div>
+<div class="line"><a id="l00821" name="l00821"></a><span class="lineno">  821</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00822" name="l00822"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8479807a48a48fea052eb8477444c3a1">  822</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8479807a48a48fea052eb8477444c3a1">d_cellStiffnessMatrixBasisType</a>;</div>
+<div class="line"><a id="l00823" name="l00823"></a><span class="lineno">  823</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00824" name="l00824"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa5f0cdeb79b01c6157f62247312d1a27">  824</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa5f0cdeb79b01c6157f62247312d1a27">d_cellStiffnessMatrixCoeffType</a>;</div>
+<div class="line"><a id="l00825" name="l00825"></a><span class="lineno">  825</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00826" name="l00826"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae248ec33a47b783acfd25d5fede4ddde">  826</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae248ec33a47b783acfd25d5fede4ddde">d_cellMassMatrixBasisType</a>;</div>
+<div class="line"><a id="l00827" name="l00827"></a><span class="lineno">  827</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00828" name="l00828"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a66f3e7039c5e43a6dc5ed64770f76957">  828</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a66f3e7039c5e43a6dc5ed64770f76957">d_cellMassMatrixCoeffType</a>;</div>
+<div class="line"><a id="l00829" name="l00829"></a><span class="lineno">  829</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00830" name="l00830"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a22a8f925123b12941e311c915a6e8564">  830</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a22a8f925123b12941e311c915a6e8564">d_cellInverseMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00831" name="l00831"></a><span class="lineno">  831</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00832" name="l00832"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abbc5934631220b69d512534c10e61bb0">  832</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abbc5934631220b69d512534c10e61bb0">d_cellInverseMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00833" name="l00833"></a><span class="lineno">  833</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00834" name="l00834"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8942e4508271f0b2bee1d49811bf3472">  834</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8942e4508271f0b2bee1d49811bf3472">d_cellInverseSqrtMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00835" name="l00835"></a><span class="lineno">  835</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00836" name="l00836"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaa6cf9f43835c85c46aa32b7a9eb4cd9">  836</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaa6cf9f43835c85c46aa32b7a9eb4cd9">d_cellInverseSqrtMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00837" name="l00837"></a><span class="lineno">  837</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00838" name="l00838"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad1f7afe9f90ea8f2efeb22a5bf969c38">  838</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad1f7afe9f90ea8f2efeb22a5bf969c38">d_cellMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00839" name="l00839"></a><span class="lineno">  839</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00840" name="l00840"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adcffa45b4861272c129663d87af9d73b">  840</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adcffa45b4861272c129663d87af9d73b">d_cellMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00841" name="l00841"></a><span class="lineno">  841</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00842" name="l00842"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab5f6b317705a512845970014529a6b3c">  842</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab5f6b317705a512845970014529a6b3c">d_cellSqrtMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00843" name="l00843"></a><span class="lineno">  843</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00844" name="l00844"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a195add194bd17f43288b8b337d6600ed">  844</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a195add194bd17f43288b8b337d6600ed">d_cellSqrtMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00845" name="l00845"></a><span class="lineno">  845</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00846" name="l00846"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afb99ecdad54055682651032641aeb862">  846</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afb99ecdad54055682651032641aeb862">d_massVectorBasisType</a>;</div>
+<div class="line"><a id="l00847" name="l00847"></a><span class="lineno">  847</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00848" name="l00848"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2c9148f697611468cade15e51bb5185e">  848</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2c9148f697611468cade15e51bb5185e">d_massVectorCoeffType</a>;</div>
+<div class="line"><a id="l00849" name="l00849"></a><span class="lineno">  849</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00850" name="l00850"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a977447dca3eed9fc1d7aa19be27ec978">  850</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a977447dca3eed9fc1d7aa19be27ec978">d_inverseMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00851" name="l00851"></a><span class="lineno">  851</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00852" name="l00852"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0d2423fcc165f62d886b2f8a5352744a">  852</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0d2423fcc165f62d886b2f8a5352744a">d_inverseMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00853" name="l00853"></a><span class="lineno">  853</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00854" name="l00854"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4fd9de851528ff56497f625902a8576f">  854</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4fd9de851528ff56497f625902a8576f">d_inverseSqrtMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00855" name="l00855"></a><span class="lineno">  855</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00856" name="l00856"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a15028dbbf5215f6d3cd65a5666e62e6a">  856</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a15028dbbf5215f6d3cd65a5666e62e6a">d_inverseSqrtMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00857" name="l00857"></a><span class="lineno">  857</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisData, memorySpace&gt;</a></div>
+<div class="line"><a id="l00858" name="l00858"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6b92365a09b17a5df561f0fbaca49fcd">  858</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6b92365a09b17a5df561f0fbaca49fcd">d_sqrtMassVectorBasisType</a>;</div>
+<div class="line"><a id="l00859" name="l00859"></a><span class="lineno">  859</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00860" name="l00860"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5bde6758412b58e3e33da3acd0765620">  860</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5bde6758412b58e3e33da3acd0765620">d_sqrtMassVectorCoeffType</a>;</div>
+<div class="line"><a id="l00861" name="l00861"></a><span class="lineno">  861</span>      <span class="keyword">mutable</span> std::map&lt;</div>
+<div class="line"><a id="l00862" name="l00862"></a><span class="lineno">  862</span>        <span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00863" name="l00863"></a><span class="lineno">  863</span>        std::vector&lt;</div>
+<div class="line"><a id="l00864" name="l00864"></a><span class="lineno">  864</span>          <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueTypeBasisCoeff, memorySpace&gt;</a>&gt;&gt;</div>
+<div class="line"><a id="l00865" name="l00865"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aec528cf08aacb3ab02fb11a13968dbce">  865</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aec528cf08aacb3ab02fb11a13968dbce">scratchMultiVectors</a>;</div>
+<div class="line"><a id="l00866" name="l00866"></a><span class="lineno">  866</span> </div>
+<div class="line"><a id="l00867" name="l00867"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0fc157e7e94163abdd553ee53b344673">  867</a></span>      std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0fc157e7e94163abdd553ee53b344673">d_quadratureIDsVector</a>;</div>
+<div class="line"><a id="l00868" name="l00868"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">  868</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a>;</div>
+<div class="line"><a id="l00869" name="l00869"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a02b17a57e84b41d4568f0a6dc6d8a10b">  869</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a02b17a57e84b41d4568f0a6dc6d8a10b">d_quadratureIndex</a>;</div>
+<div class="line"><a id="l00870" name="l00870"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af254f8776e44345e54ba42af30054473">  870</a></span>      std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af254f8776e44345e54ba42af30054473">d_nQuadsPerCell</a>;</div>
+<div class="line"><a id="l00871" name="l00871"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a99d9043f22a29c2802d7e57ea8d4fe90">  871</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a99d9043f22a29c2802d7e57ea8d4fe90">d_dofHandlerID</a>;</div>
+<div class="line"><a id="l00872" name="l00872"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1f709bb1976395e42296b72f55b7225b">  872</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1f709bb1976395e42296b72f55b7225b">d_nVectors</a>;</div>
+<div class="line"><a id="l00873" name="l00873"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acee161af9afa4353f5f86ef3aee75357">  873</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acee161af9afa4353f5f86ef3aee75357">d_nCells</a>;</div>
+<div class="line"><a id="l00874" name="l00874"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aadcf48566551d0652e20a7da68522dd0">  874</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aadcf48566551d0652e20a7da68522dd0">d_cellsBlockSize</a>;</div>
+<div class="line"><a id="l00875" name="l00875"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1b9891ed9115b502b7dffe7626185a75">  875</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1b9891ed9115b502b7dffe7626185a75">d_nDofsPerCell</a>;</div>
+<div class="line"><a id="l00876" name="l00876"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad019a2bb7c896cb1ccd5b20259588302">  876</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad019a2bb7c896cb1ccd5b20259588302">d_localSize</a>;</div>
+<div class="line"><a id="l00877" name="l00877"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9b9bfaab9fbe825ed03696d81eb50e9d">  877</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9b9bfaab9fbe825ed03696d81eb50e9d">d_locallyOwnedSize</a>;</div>
+<div class="line"><a id="l00878" name="l00878"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1424645e0b762a66472682fd64df14a7">  878</a></span>      <span class="keywordtype">bool</span>                      <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1424645e0b762a66472682fd64df14a7">areAllCellsAffine</a>;</div>
+<div class="line"><a id="l00879" name="l00879"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aca9e6e3a1024e9ace1a34e6a3584987f">  879</a></span>      <span class="keywordtype">bool</span>                      <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aca9e6e3a1024e9ace1a34e6a3584987f">areAllCellsCartesian</a>;</div>
+<div class="line"><a id="l00880" name="l00880"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7427a1ecd87ab437a32aa8019e5a62f8">  880</a></span>      std::vector&lt;UpdateFlags&gt;  <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7427a1ecd87ab437a32aa8019e5a62f8">d_updateFlags</a>;</div>
+<div class="line"><a id="l00881" name="l00881"></a><span class="lineno">  881</span> </div>
+<div class="line"><a id="l00882" name="l00882"></a><span class="lineno">  882</span>      std::shared_ptr&lt;const utils::mpi::MPIPatternP2P&lt;memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00883" name="l00883"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a50c1c1003522041ecbddd4ee2655b0f5">  883</a></span>        <a class="code hl_variable" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a50c1c1003522041ecbddd4ee2655b0f5">mpiPatternP2P</a>;</div>
+<div class="line"><a id="l00884" name="l00884"></a><span class="lineno">  884</span> </div>
+<div class="line"><a id="l00885" name="l00885"></a><span class="lineno">  885</span><span class="comment"></span> </div>
+<div class="line"><a id="l00886" name="l00886"></a><span class="lineno">  886</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00887" name="l00887"></a><span class="lineno">  887</span><span class="comment">       * @brief Interpolate process level nodal data to cell level quadrature data.</span></div>
+<div class="line"><a id="l00888" name="l00888"></a><span class="lineno">  888</span><span class="comment">       * @param[in] nodalData process level nodal data, the multivector should</span></div>
+<div class="line"><a id="l00889" name="l00889"></a><span class="lineno">  889</span><span class="comment">       * already have ghost data and constraints should have been applied.</span></div>
+<div class="line"><a id="l00890" name="l00890"></a><span class="lineno">  890</span><span class="comment">       * @param[out] quadratureValues Cell level quadrature values, indexed by</span></div>
+<div class="line"><a id="l00891" name="l00891"></a><span class="lineno">  891</span><span class="comment">       * [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00892" name="l00892"></a><span class="lineno">  892</span><span class="comment">       * @param[out] quadratureGradients Cell level quadrature gradients,</span></div>
+<div class="line"><a id="l00893" name="l00893"></a><span class="lineno">  893</span><span class="comment">       * indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim *</span></div>
+<div class="line"><a id="l00894" name="l00894"></a><span class="lineno">  894</span><span class="comment">       * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00895" name="l00895"></a><span class="lineno">  895</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00896" name="l00896"></a><span class="lineno">  896</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00897" name="l00897"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a202b1890c0ea94db65a9d55655c52891">  897</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a202b1890c0ea94db65a9d55655c52891">interpolate</a>(<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00898" name="l00898"></a><span class="lineno">  898</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalData</a>,</div>
+<div class="line"><a id="l00899" name="l00899"></a><span class="lineno">  899</span>                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValues</a>,</div>
+<div class="line"><a id="l00900" name="l00900"></a><span class="lineno">  900</span>                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureGradients</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NULL</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00901" name="l00901"></a><span class="lineno">  901</span> </div>
+<div class="line"><a id="l00902" name="l00902"></a><span class="lineno">  902</span>      <span class="comment">// FIXME Untested function</span><span class="comment"></span></div>
+<div class="line"><a id="l00903" name="l00903"></a><span class="lineno">  903</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00904" name="l00904"></a><span class="lineno">  904</span><span class="comment">       * @brief Integrate cell level quadrature data times shape functions to process level nodal data.</span></div>
+<div class="line"><a id="l00905" name="l00905"></a><span class="lineno">  905</span><span class="comment">       * @param[in] quadratureValues Cell level quadrature values, indexed by</span></div>
+<div class="line"><a id="l00906" name="l00906"></a><span class="lineno">  906</span><span class="comment">       * [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00907" name="l00907"></a><span class="lineno">  907</span><span class="comment">       * @param[in] quadratureGradients Cell level quadrature gradients,</span></div>
+<div class="line"><a id="l00908" name="l00908"></a><span class="lineno">  908</span><span class="comment">       * indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim *</span></div>
+<div class="line"><a id="l00909" name="l00909"></a><span class="lineno">  909</span><span class="comment">       * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00910" name="l00910"></a><span class="lineno">  910</span><span class="comment">       * @param[out] nodalData process level nodal data.</span></div>
+<div class="line"><a id="l00911" name="l00911"></a><span class="lineno">  911</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00912" name="l00912"></a><span class="lineno">  912</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00913" name="l00913"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a272c71dd38da86d603e24334d2bc7593">  913</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a272c71dd38da86d603e24334d2bc7593">integrateWithBasis</a>(</div>
+<div class="line"><a id="l00914" name="l00914"></a><span class="lineno">  914</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValues</a>,</div>
+<div class="line"><a id="l00915" name="l00915"></a><span class="lineno">  915</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureGradients</a>,</div>
+<div class="line"><a id="l00916" name="l00916"></a><span class="lineno">  916</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00917" name="l00917"></a><span class="lineno">  917</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalData</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00918" name="l00918"></a><span class="lineno">  918</span><span class="comment"></span> </div>
+<div class="line"><a id="l00919" name="l00919"></a><span class="lineno">  919</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00920" name="l00920"></a><span class="lineno">  920</span><span class="comment">       * @brief Get cell level nodal data from process level nodal data.</span></div>
+<div class="line"><a id="l00921" name="l00921"></a><span class="lineno">  921</span><span class="comment">       * @param[in] nodalData process level nodal data, the multivector should</span></div>
+<div class="line"><a id="l00922" name="l00922"></a><span class="lineno">  922</span><span class="comment">       * already have ghost data and constraints should have been applied.</span></div>
+<div class="line"><a id="l00923" name="l00923"></a><span class="lineno">  923</span><span class="comment">       * @param[out] cellNodalDataPtr Cell level nodal values, indexed by</span></div>
+<div class="line"><a id="l00924" name="l00924"></a><span class="lineno">  924</span><span class="comment">       * [iCell * d_nDofsPerCell * d_nVectors + iDoF * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00925" name="l00925"></a><span class="lineno">  925</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00926" name="l00926"></a><span class="lineno">  926</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00927" name="l00927"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41ce1d0901d1a1ab161ad2ca23c1656b">  927</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41ce1d0901d1a1ab161ad2ca23c1656b">extractToCellNodalData</a>(</div>
+<div class="line"><a id="l00928" name="l00928"></a><span class="lineno">  928</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00929" name="l00929"></a><span class="lineno">  929</span>          &amp;                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalData</a>,</div>
+<div class="line"><a id="l00930" name="l00930"></a><span class="lineno">  930</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellNodalDataPtr</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00931" name="l00931"></a><span class="lineno">  931</span>      <span class="comment">// FIXME Untested function</span><span class="comment"></span></div>
+<div class="line"><a id="l00932" name="l00932"></a><span class="lineno">  932</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00933" name="l00933"></a><span class="lineno">  933</span><span class="comment">       * @brief Accumulate cell level nodal data into process level nodal data.</span></div>
+<div class="line"><a id="l00934" name="l00934"></a><span class="lineno">  934</span><span class="comment">       * @param[in] cellNodalDataPtr Cell level nodal values, indexed by</span></div>
+<div class="line"><a id="l00935" name="l00935"></a><span class="lineno">  935</span><span class="comment">       * [iCell * d_nDofsPerCell * d_nVectors + iDoF * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00936" name="l00936"></a><span class="lineno">  936</span><span class="comment">       * @param[out] nodalData process level nodal data.</span></div>
+<div class="line"><a id="l00937" name="l00937"></a><span class="lineno">  937</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00938" name="l00938"></a><span class="lineno">  938</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00939" name="l00939"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5fdc7f28aaeab8d6a5b6fc2482983f63">  939</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5fdc7f28aaeab8d6a5b6fc2482983f63">accumulateFromCellNodalData</a>(</div>
+<div class="line"><a id="l00940" name="l00940"></a><span class="lineno">  940</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellNodalDataPtr</a>,</div>
+<div class="line"><a id="l00941" name="l00941"></a><span class="lineno">  941</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l00942" name="l00942"></a><span class="lineno">  942</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalData</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00943" name="l00943"></a><span class="lineno">  943</span><span class="comment"></span> </div>
+<div class="line"><a id="l00944" name="l00944"></a><span class="lineno">  944</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00945" name="l00945"></a><span class="lineno">  945</span><span class="comment">       * @brief Interpolate process level nodal data to cell level quadrature data.</span></div>
+<div class="line"><a id="l00946" name="l00946"></a><span class="lineno">  946</span><span class="comment">       * @param[in] nodalData process level nodal data, the multivector should</span></div>
+<div class="line"><a id="l00947" name="l00947"></a><span class="lineno">  947</span><span class="comment">       * already have ghost data and constraints should have been applied.</span></div>
+<div class="line"><a id="l00948" name="l00948"></a><span class="lineno">  948</span><span class="comment">       * @param[out] quadratureValues Cell level quadrature values, indexed by</span></div>
+<div class="line"><a id="l00949" name="l00949"></a><span class="lineno">  949</span><span class="comment">       * [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00950" name="l00950"></a><span class="lineno">  950</span><span class="comment">       * @param[out] quadratureGradients Cell level quadrature gradients,</span></div>
+<div class="line"><a id="l00951" name="l00951"></a><span class="lineno">  951</span><span class="comment">       * indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim *</span></div>
+<div class="line"><a id="l00952" name="l00952"></a><span class="lineno">  952</span><span class="comment">       * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00953" name="l00953"></a><span class="lineno">  953</span><span class="comment">       * @param[in] cellRange the range of cells for which interpolation has to</span></div>
+<div class="line"><a id="l00954" name="l00954"></a><span class="lineno">  954</span><span class="comment">       * be done.</span></div>
+<div class="line"><a id="l00955" name="l00955"></a><span class="lineno">  955</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00956" name="l00956"></a><span class="lineno">  956</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00957" name="l00957"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afcd968fdd6426a5ae17019fd72820f5a">  957</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afcd968fdd6426a5ae17019fd72820f5a">interpolateKernel</a>(</div>
+<div class="line"><a id="l00958" name="l00958"></a><span class="lineno">  958</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l00959" name="l00959"></a><span class="lineno">  959</span>                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalData</a>,</div>
+<div class="line"><a id="l00960" name="l00960"></a><span class="lineno">  960</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValues</a>,</div>
+<div class="line"><a id="l00961" name="l00961"></a><span class="lineno">  961</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureGradients</a>,</div>
+<div class="line"><a id="l00962" name="l00962"></a><span class="lineno">  962</span>        <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00963" name="l00963"></a><span class="lineno">  963</span><span class="comment"></span> </div>
+<div class="line"><a id="l00964" name="l00964"></a><span class="lineno">  964</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00965" name="l00965"></a><span class="lineno">  965</span><span class="comment">       * @brief Interpolate cell level nodal data to cell level quadrature data.</span></div>
+<div class="line"><a id="l00966" name="l00966"></a><span class="lineno">  966</span><span class="comment">       * @param[in] nodalData cell level nodal data, the multivector should</span></div>
+<div class="line"><a id="l00967" name="l00967"></a><span class="lineno">  967</span><span class="comment">       * already have ghost data and constraints should have been applied.</span></div>
+<div class="line"><a id="l00968" name="l00968"></a><span class="lineno">  968</span><span class="comment">       * @param[out] quadratureValues Cell level quadrature values, indexed by</span></div>
+<div class="line"><a id="l00969" name="l00969"></a><span class="lineno">  969</span><span class="comment">       * [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00970" name="l00970"></a><span class="lineno">  970</span><span class="comment">       * @param[out] quadratureGradients Cell level quadrature gradients,</span></div>
+<div class="line"><a id="l00971" name="l00971"></a><span class="lineno">  971</span><span class="comment">       * indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim *</span></div>
+<div class="line"><a id="l00972" name="l00972"></a><span class="lineno">  972</span><span class="comment">       * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00973" name="l00973"></a><span class="lineno">  973</span><span class="comment">       * @param[in] cellRange the range of cells for which interpolation has to</span></div>
+<div class="line"><a id="l00974" name="l00974"></a><span class="lineno">  974</span><span class="comment">       * be done.</span></div>
+<div class="line"><a id="l00975" name="l00975"></a><span class="lineno">  975</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00976" name="l00976"></a><span class="lineno">  976</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00977" name="l00977"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a76b6b0ec3e442acf25a6ca43dd32162c">  977</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a76b6b0ec3e442acf25a6ca43dd32162c">interpolateKernel</a>(</div>
+<div class="line"><a id="l00978" name="l00978"></a><span class="lineno">  978</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalData</a>,</div>
+<div class="line"><a id="l00979" name="l00979"></a><span class="lineno">  979</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValues</a>,</div>
+<div class="line"><a id="l00980" name="l00980"></a><span class="lineno">  980</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureGradients</a>,</div>
+<div class="line"><a id="l00981" name="l00981"></a><span class="lineno">  981</span>        <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00982" name="l00982"></a><span class="lineno">  982</span> </div>
+<div class="line"><a id="l00983" name="l00983"></a><span class="lineno">  983</span>      <span class="comment">// FIXME Untested function</span><span class="comment"></span></div>
+<div class="line"><a id="l00984" name="l00984"></a><span class="lineno">  984</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00985" name="l00985"></a><span class="lineno">  985</span><span class="comment">       * @brief Integrate cell level quadrature data times shape functions to process level nodal data.</span></div>
+<div class="line"><a id="l00986" name="l00986"></a><span class="lineno">  986</span><span class="comment">       * @param[in] quadratureValues Cell level quadrature values, indexed by</span></div>
+<div class="line"><a id="l00987" name="l00987"></a><span class="lineno">  987</span><span class="comment">       * [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00988" name="l00988"></a><span class="lineno">  988</span><span class="comment">       * @param[in] quadratureGradients Cell level quadrature gradients,</span></div>
+<div class="line"><a id="l00989" name="l00989"></a><span class="lineno">  989</span><span class="comment">       * indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim *</span></div>
+<div class="line"><a id="l00990" name="l00990"></a><span class="lineno">  990</span><span class="comment">       * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00991" name="l00991"></a><span class="lineno">  991</span><span class="comment">       * @param[out] nodalData process level nodal data.</span></div>
+<div class="line"><a id="l00992" name="l00992"></a><span class="lineno">  992</span><span class="comment">       * @param[in] cellRange the range of cells for which integration has to be</span></div>
+<div class="line"><a id="l00993" name="l00993"></a><span class="lineno">  993</span><span class="comment">       * done.</span></div>
+<div class="line"><a id="l00994" name="l00994"></a><span class="lineno">  994</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00995" name="l00995"></a><span class="lineno">  995</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00996" name="l00996"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a86511d0a5562d4e44594ca9f86c7b91c">  996</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a86511d0a5562d4e44594ca9f86c7b91c">integrateWithBasisKernel</a>(</div>
+<div class="line"><a id="l00997" name="l00997"></a><span class="lineno">  997</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValues</a>,</div>
+<div class="line"><a id="l00998" name="l00998"></a><span class="lineno">  998</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureGradients</a>,</div>
+<div class="line"><a id="l00999" name="l00999"></a><span class="lineno">  999</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l01000" name="l01000"></a><span class="lineno"> 1000</span>          &amp;                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalData</a>,</div>
+<div class="line"><a id="l01001" name="l01001"></a><span class="lineno"> 1001</span>        <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l01002" name="l01002"></a><span class="lineno"> 1002</span> </div>
+<div class="line"><a id="l01003" name="l01003"></a><span class="lineno"> 1003</span><span class="comment"></span> </div>
+<div class="line"><a id="l01004" name="l01004"></a><span class="lineno"> 1004</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l01005" name="l01005"></a><span class="lineno"> 1005</span><span class="comment">       * @brief Get cell level nodal data from process level nodal data.</span></div>
+<div class="line"><a id="l01006" name="l01006"></a><span class="lineno"> 1006</span><span class="comment">       * @param[in] nodalData process level nodal data, the multivector should</span></div>
+<div class="line"><a id="l01007" name="l01007"></a><span class="lineno"> 1007</span><span class="comment">       * already have ghost data and constraints should have been applied.</span></div>
+<div class="line"><a id="l01008" name="l01008"></a><span class="lineno"> 1008</span><span class="comment">       * @param[out] cellNodalDataPtr Cell level nodal values, indexed by</span></div>
+<div class="line"><a id="l01009" name="l01009"></a><span class="lineno"> 1009</span><span class="comment">       * [iCell * d_nDofsPerCell * d_nVectors + iDoF * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l01010" name="l01010"></a><span class="lineno"> 1010</span><span class="comment">       * @param[in] cellRange the range of cells for which extraction has to be</span></div>
+<div class="line"><a id="l01011" name="l01011"></a><span class="lineno"> 1011</span><span class="comment">       * done.</span></div>
+<div class="line"><a id="l01012" name="l01012"></a><span class="lineno"> 1012</span><span class="comment">       */</span></div>
+<div class="line"><a id="l01013" name="l01013"></a><span class="lineno"> 1013</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01014" name="l01014"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af869ccd152a4c2bfdc69ecc5436a36d9"> 1014</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af869ccd152a4c2bfdc69ecc5436a36d9">extractToCellNodalDataKernel</a>(</div>
+<div class="line"><a id="l01015" name="l01015"></a><span class="lineno"> 1015</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>,</div>
+<div class="line"><a id="l01016" name="l01016"></a><span class="lineno"> 1016</span>                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalData</a>,</div>
+<div class="line"><a id="l01017" name="l01017"></a><span class="lineno"> 1017</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellNodalDataPtr</a>,</div>
+<div class="line"><a id="l01018" name="l01018"></a><span class="lineno"> 1018</span>        <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt;           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l01019" name="l01019"></a><span class="lineno"> 1019</span> </div>
+<div class="line"><a id="l01020" name="l01020"></a><span class="lineno"> 1020</span>      <span class="comment">// FIXME Untested function</span><span class="comment"></span></div>
+<div class="line"><a id="l01021" name="l01021"></a><span class="lineno"> 1021</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l01022" name="l01022"></a><span class="lineno"> 1022</span><span class="comment">       * @brief Accumulate cell level nodal data into process level nodal data.</span></div>
+<div class="line"><a id="l01023" name="l01023"></a><span class="lineno"> 1023</span><span class="comment">       * @param[in] cellNodalDataPtr Cell level nodal values, indexed by</span></div>
+<div class="line"><a id="l01024" name="l01024"></a><span class="lineno"> 1024</span><span class="comment">       * [iCell * d_nDofsPerCell * d_nVectors + iDoF * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l01025" name="l01025"></a><span class="lineno"> 1025</span><span class="comment">       * @param[out] nodalData process level nodal data.</span></div>
+<div class="line"><a id="l01026" name="l01026"></a><span class="lineno"> 1026</span><span class="comment">       * @param[in] cellRange the range of cells for which extraction has to be</span></div>
+<div class="line"><a id="l01027" name="l01027"></a><span class="lineno"> 1027</span><span class="comment">       * done.</span></div>
+<div class="line"><a id="l01028" name="l01028"></a><span class="lineno"> 1028</span><span class="comment">       */</span></div>
+<div class="line"><a id="l01029" name="l01029"></a><span class="lineno"> 1029</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01030" name="l01030"></a><span class="lineno"><a class="line" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a7b0385930e82c2215848351767f1f"> 1030</a></span>      <a class="code hl_function" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a7b0385930e82c2215848351767f1f">accumulateFromCellNodalDataKernel</a>(</div>
+<div class="line"><a id="l01031" name="l01031"></a><span class="lineno"> 1031</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellNodalDataPtr</a>,</div>
+<div class="line"><a id="l01032" name="l01032"></a><span class="lineno"> 1032</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;ValueTypeBasisCoeff, memorySpace&gt;</a></div>
+<div class="line"><a id="l01033" name="l01033"></a><span class="lineno"> 1033</span>          &amp;                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalData</a>,</div>
+<div class="line"><a id="l01034" name="l01034"></a><span class="lineno"> 1034</span>        <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l01035" name="l01035"></a><span class="lineno"> 1035</span>    };</div>
+</div>
+<div class="line"><a id="l01036" name="l01036"></a><span class="lineno"> 1036</span>  } <span class="comment">// end of namespace basis</span></div>
+</div>
+<div class="line"><a id="l01037" name="l01037"></a><span class="lineno"> 1037</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l01038" name="l01038"></a><span class="lineno"> 1038</span><span class="comment">// #include &quot;../utils/FEBasisOperations.t.cc&quot;</span></div>
+<div class="line"><a id="l01039" name="l01039"></a><span class="lineno"> 1039</span><span class="comment">// #include &quot;../utils/FEBasisOperationsKernels.t.cc&quot;</span></div>
+<div class="line"><a id="l01040" name="l01040"></a><span class="lineno"> 1040</span> </div>
+<div class="line"><a id="l01041" name="l01041"></a><span class="lineno"> 1041</span><span class="preprocessor">#endif </span><span class="comment">// dftfeBasisOperations_h</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="a_multi_vector_8h_html"><div class="ttname"><a href="_multi_vector_8h.html">MultiVector.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a02b17a57e84b41d4568f0a6dc6d8a10b"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a02b17a57e84b41d4568f0a6dc6d8a10b">dftfe::basis::FEBasisOperations::d_quadratureIndex</a></div><div class="ttdeci">unsigned int d_quadratureIndex</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:869</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a04816960baf839a3f2e969234fac9372"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a04816960baf839a3f2e969234fac9372">dftfe::basis::FEBasisOperations::d_flattenedCellDofIndexToProcessDofIndexMap</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; dftfe::global_size_type, memorySpace &gt; d_flattenedCellDofIndexToProcessDofIndexMap</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:777</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a0689af03d17d42c4a1b1e30a0902dfe2"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0689af03d17d42c4a1b1e30a0902dfe2">dftfe::basis::FEBasisOperations::massVector</a></div><div class="ttdeci">const auto &amp; massVector() const</div><div class="ttdoc">diagonal mass matrix in ValueTypeBasisCoeff</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:615</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a0835948b8ed283252d137bea307ca3e0"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0835948b8ed283252d137bea307ca3e0">dftfe::basis::FEBasisOperations::quadPoints</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, dftfe::utils::MemorySpace::HOST &gt; &amp; quadPoints() const</div><div class="ttdoc">quad point coordinates for each cell.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a0a3362bf22d011d318b6824146b23c02"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0a3362bf22d011d318b6824146b23c02">dftfe::basis::FEBasisOperations::inverseSqrtMassVectorBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; inverseSqrtMassVectorBasisData() const</div><div class="ttdoc">Inverse sqrt diagonal mass matrix in ValueTypeBasisData.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a0c84683ff1123333bb30b3baf44fb01c"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0c84683ff1123333bb30b3baf44fb01c">dftfe::basis::FEBasisOperations::cellMassVector</a></div><div class="ttdeci">const auto &amp; cellMassVector() const</div><div class="ttdoc">Cell level diagonal mass matrix in ValueTypeBasisCoeff.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:543</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a0d2423fcc165f62d886b2f8a5352744a"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0d2423fcc165f62d886b2f8a5352744a">dftfe::basis::FEBasisOperations::d_inverseMassVectorCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_inverseMassVectorCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:852</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a0fc157e7e94163abdd553ee53b344673"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0fc157e7e94163abdd553ee53b344673">dftfe::basis::FEBasisOperations::d_quadratureIDsVector</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_quadratureIDsVector</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:867</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a10148c4fc69b04325bb72bf95898b7ff"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a10148c4fc69b04325bb72bf95898b7ff">dftfe::basis::FEBasisOperations::inverseSqrtMassVector</a></div><div class="ttdeci">const auto &amp; inverseSqrtMassVector() const</div><div class="ttdoc">Inverse sqrt diagonal mass matrix in ValueTypeBasisCoeff.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:561</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a11e568f61bd04e68e6cc855ca9f446cd"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a11e568f61bd04e68e6cc855ca9f446cd">dftfe::basis::FEBasisOperations::nQuadsPerCell</a></div><div class="ttdeci">unsigned int nQuadsPerCell() const</div><div class="ttdoc">Number of quadrature points per cell for the quadratureID set in reinit.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a12dfe49ca3c3793a0ed3c490fa4927e2"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a12dfe49ca3c3793a0ed3c490fa4927e2">dftfe::basis::FEBasisOperations::computeCellMassMatrix</a></div><div class="ttdeci">void computeCellMassMatrix(const unsigned int quadratureID, const unsigned int cellsBlockSize, const bool basisType=false, const bool ceoffType=true)</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a1424645e0b762a66472682fd64df14a7"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1424645e0b762a66472682fd64df14a7">dftfe::basis::FEBasisOperations::areAllCellsAffine</a></div><div class="ttdeci">bool areAllCellsAffine</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:878</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a15028dbbf5215f6d3cd65a5666e62e6a"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a15028dbbf5215f6d3cd65a5666e62e6a">dftfe::basis::FEBasisOperations::d_inverseSqrtMassVectorCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_inverseSqrtMassVectorCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:856</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a164c6e44df33271c7e8325b7cdfe16de"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a164c6e44df33271c7e8325b7cdfe16de">dftfe::basis::FEBasisOperations::d_cellDofIndexToProcessDofIndexMap</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; dftfe::global_size_type, dftfe::utils::MemorySpace::HOST &gt; d_cellDofIndexToProcessDofIndexMap</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:771</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a182ad4e188808b47c915c1205660a2ed"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a182ad4e188808b47c915c1205660a2ed">dftfe::basis::FEBasisOperations::cellsTypeFlag</a></div><div class="ttdeci">unsigned int cellsTypeFlag() const</div><div class="ttdoc">returns 2 if all cells on current processor are Cartesian, 1 if all cells on current processor are af...</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a195add194bd17f43288b8b337d6600ed"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a195add194bd17f43288b8b337d6600ed">dftfe::basis::FEBasisOperations::d_cellSqrtMassVectorCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_cellSqrtMassVectorCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:844</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a1a4b151b04347eaf2e8f3d0ef2c2cda5"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a4b151b04347eaf2e8f3d0ef2c2cda5">dftfe::basis::FEBasisOperations::d_matrixFreeDataPtr</a></div><div class="ttdeci">const dealii::MatrixFree&lt; 3, ValueTypeBasisData &gt; * d_matrixFreeDataPtr</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:768</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a1a694c059ab6fb49f3201e3151a8ce43"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a694c059ab6fb49f3201e3151a8ce43">dftfe::basis::FEBasisOperations::cellInverseMassVector</a></div><div class="ttdeci">const auto &amp; cellInverseMassVector() const</div><div class="ttdoc">Cell level inverse diagonal mass matrix in ValueTypeBasisCoeff.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:509</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a1b9891ed9115b502b7dffe7626185a75"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1b9891ed9115b502b7dffe7626185a75">dftfe::basis::FEBasisOperations::d_nDofsPerCell</a></div><div class="ttdeci">unsigned int d_nDofsPerCell</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:875</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a1de6b0d13f6040140452081df5b50b16"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1de6b0d13f6040140452081df5b50b16">dftfe::basis::FEBasisOperations::initializeMPIPattern</a></div><div class="ttdeci">void initializeMPIPattern()</div><div class="ttdoc">Constructs the MPIPatternP2P object.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a1f709bb1976395e42296b72f55b7225b"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1f709bb1976395e42296b72f55b7225b">dftfe::basis::FEBasisOperations::d_nVectors</a></div><div class="ttdeci">unsigned int d_nVectors</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:872</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a202b1890c0ea94db65a9d55655c52891"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a202b1890c0ea94db65a9d55655c52891">dftfe::basis::FEBasisOperations::interpolate</a></div><div class="ttdeci">void interpolate(dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, ValueTypeBasisCoeff *quadratureValues, ValueTypeBasisCoeff *quadratureGradients=NULL) const</div><div class="ttdoc">Interpolate process level nodal data to cell level quadrature data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a228ab89933cd47940c6f08960db2a8cd"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a228ab89933cd47940c6f08960db2a8cd">dftfe::basis::FEBasisOperations::tempCellGradientsBlock</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; tempCellGradientsBlock</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:91</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a22a8f925123b12941e311c915a6e8564"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a22a8f925123b12941e311c915a6e8564">dftfe::basis::FEBasisOperations::d_cellInverseMassVectorBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_cellInverseMassVectorBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:830</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a2555fdd844fad949d7d75a841ec9cbad"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2555fdd844fad949d7d75a841ec9cbad">dftfe::basis::FEBasisOperations::reinit</a></div><div class="ttdeci">void reinit(const unsigned int &amp;vecBlockSize, const unsigned int &amp;cellBlockSize, const unsigned int &amp;quadratureID, const bool isResizeTempStorageForInerpolation=true, const bool isResizeTempStorageForCellMatrices=false)</div><div class="ttdoc">sets internal variables and optionally resizes internal temp storage for interpolation operations</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a25646371b538c77a873af0c1da6f37c0"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a25646371b538c77a873af0c1da6f37c0">dftfe::basis::FEBasisOperations::d_constraintInfo</a></div><div class="ttdeci">std::vector&lt; constraintInfoClass &gt; d_constraintInfo</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:764</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a26ca26086d706e46309c84761e6aecfd"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a26ca26086d706e46309c84761e6aecfd">dftfe::basis::FEBasisOperations::getDofHandler</a></div><div class="ttdeci">const dealii::DoFHandler&lt; 3 &gt; &amp; getDofHandler() const</div><div class="ttdoc">Return the underlying deal.II dofhandler object.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a272c71dd38da86d603e24334d2bc7593"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a272c71dd38da86d603e24334d2bc7593">dftfe::basis::FEBasisOperations::integrateWithBasis</a></div><div class="ttdeci">void integrateWithBasis(ValueTypeBasisCoeff *quadratureValues, ValueTypeBasisCoeff *quadratureGradients, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData) const</div><div class="ttdoc">Integrate cell level quadrature data times shape functions to process level nodal data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a290d68bb7630238c6dbb21f5a0e47bdb"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a290d68bb7630238c6dbb21f5a0e47bdb">dftfe::basis::FEBasisOperations::d_cellIdToCellIndexMap</a></div><div class="ttdeci">std::map&lt; dealii::CellId, unsigned int &gt; d_cellIdToCellIndexMap</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:779</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a2c9148f697611468cade15e51bb5185e"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2c9148f697611468cade15e51bb5185e">dftfe::basis::FEBasisOperations::d_massVectorCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_massVectorCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:848</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a2eb2f4a9551c21f7717ce63cdfb1eac9"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2eb2f4a9551c21f7717ce63cdfb1eac9">dftfe::basis::FEBasisOperations::cellStiffnessMatrixBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; cellStiffnessMatrixBasisData() const</div><div class="ttdoc">Cell level stiffness matrix in ValueTypeBasisData.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a2ee61fb405bd52f8879de11a312335cc"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2ee61fb405bd52f8879de11a312335cc">dftfe::basis::FEBasisOperations::computeWeightedCellMassMatrix</a></div><div class="ttdeci">void computeWeightedCellMassMatrix(const std::pair&lt; unsigned int, unsigned int &gt; cellRangeTotal, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weights, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weightedCellMassMatrix) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a2fcc54a125ce588c675d745dfc4b5a33"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2fcc54a125ce588c675d745dfc4b5a33">dftfe::basis::FEBasisOperations::cellInverseMassVectorBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; cellInverseMassVectorBasisData() const</div><div class="ttdoc">Cell level inverse diagonal mass matrix in ValueTypeBasisData.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a309cbe7cc8637063880fd934b43c139c"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a309cbe7cc8637063880fd934b43c139c">dftfe::basis::FEBasisOperations::initializeConstraints</a></div><div class="ttdeci">void initializeConstraints()</div><div class="ttdoc">Initializes the constraintMatrixInfo object.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a352d87046945ee787cbc1b5537562665"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a352d87046945ee787cbc1b5537562665">dftfe::basis::FEBasisOperations::d_JxWData</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &gt; d_JxWData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:785</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a3536f38c5667cfdac1718efdc70f162d"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3536f38c5667cfdac1718efdc70f162d">dftfe::basis::FEBasisOperations::~FEBasisOperations</a></div><div class="ttdeci">~FEBasisOperations()=default</div><div class="ttdoc">Default Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a3d06a629bacfddba8c4c1ce87913e049"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3d06a629bacfddba8c4c1ce87913e049">dftfe::basis::FEBasisOperations::d_shapeFunctionGradientData</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &gt; d_shapeFunctionGradientData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:794</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a41bc92182d3bf1269f5417797f7d7536"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41bc92182d3bf1269f5417797f7d7536">dftfe::basis::FEBasisOperations::inverseJacobians</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp; inverseJacobians() const</div><div class="ttdoc">Inverse Jacobian matrices, for cartesian cells returns the diagonal elements of the inverse Jacobian ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a41ce1d0901d1a1ab161ad2ca23c1656b"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41ce1d0901d1a1ab161ad2ca23c1656b">dftfe::basis::FEBasisOperations::extractToCellNodalData</a></div><div class="ttdeci">void extractToCellNodalData(dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, ValueTypeBasisCoeff *cellNodalDataPtr) const</div><div class="ttdoc">Get cell level nodal data from process level nodal data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a440e198ab6c1838d9cf7f730ff7c8173"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">dftfe::basis::FEBasisOperations::d_quadratureID</a></div><div class="ttdeci">unsigned int d_quadratureID</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:868</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a461f57651be421aa539432f2412860b7"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a461f57651be421aa539432f2412860b7">dftfe::basis::FEBasisOperations::inverseJacobiansBasisData</a></div><div class="ttdeci">const auto &amp; inverseJacobiansBasisData() const</div><div class="ttdoc">Inverse Jacobian matrices in ValueTypeBasisData, for cartesian cells returns the diagonal elements of...</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:403</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a466e44a3c795df64bc010c3ba4b633f6"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a466e44a3c795df64bc010c3ba4b633f6">dftfe::basis::FEBasisOperations::cellStiffnessMatrix</a></div><div class="ttdeci">const auto &amp; cellStiffnessMatrix() const</div><div class="ttdoc">Cell level stiffness matrix in ValueTypeBasisCoeff.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:442</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a47e769f046a0cc59e6459a454da6db36"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a47e769f046a0cc59e6459a454da6db36">dftfe::basis::FEBasisOperations::d_BLASWrapperPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; d_BLASWrapperPtr</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:96</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a486122211d001f6d82c77176540784f6"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a486122211d001f6d82c77176540784f6">dftfe::basis::FEBasisOperations::resizeTempStorage</a></div><div class="ttdeci">void resizeTempStorage(const bool isResizeTempStorageForInerpolation, const bool isResizeTempStorageForCellMatrices)</div><div class="ttdoc">Resizes the internal temp storage to be sufficient for the vector and cell block sizes provided in re...</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a4c39e8dc65470249cc63a83053443859"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4c39e8dc65470249cc63a83053443859">dftfe::basis::FEBasisOperations::shapeFunctionBasisData</a></div><div class="ttdeci">const auto &amp; shapeFunctionBasisData(bool transpose=false) const</div><div class="ttdoc">Shape function values at quadrature points in ValueTypeBasisData.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:350</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a4d30aed0667d4d5a4d6599d8f5aa7097"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4d30aed0667d4d5a4d6599d8f5aa7097">dftfe::basis::FEBasisOperations::tempCellGradientsBlock2</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; tempCellGradientsBlock2</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:91</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a4fd9de851528ff56497f625902a8576f"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4fd9de851528ff56497f625902a8576f">dftfe::basis::FEBasisOperations::d_inverseSqrtMassVectorBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_inverseSqrtMassVectorBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:854</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a50c1c1003522041ecbddd4ee2655b0f5"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a50c1c1003522041ecbddd4ee2655b0f5">dftfe::basis::FEBasisOperations::mpiPatternP2P</a></div><div class="ttdeci">std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; memorySpace &gt; &gt; mpiPatternP2P</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:883</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a52706ca06f68ff021f4a29c64705c472"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a52706ca06f68ff021f4a29c64705c472">dftfe::basis::FEBasisOperations::computeInverseSqrtMassVector</a></div><div class="ttdeci">void computeInverseSqrtMassVector(const bool basisType=true, const bool ceoffType=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a5bde6758412b58e3e33da3acd0765620"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5bde6758412b58e3e33da3acd0765620">dftfe::basis::FEBasisOperations::d_sqrtMassVectorCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_sqrtMassVectorCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:860</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a5fdc7f28aaeab8d6a5b6fc2482983f63"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5fdc7f28aaeab8d6a5b6fc2482983f63">dftfe::basis::FEBasisOperations::accumulateFromCellNodalData</a></div><div class="ttdeci">void accumulateFromCellNodalData(const ValueTypeBasisCoeff *cellNodalDataPtr, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData) const</div><div class="ttdoc">Accumulate cell level nodal data into process level nodal data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a60133f0eed7281470f267b18bf584696"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a60133f0eed7281470f267b18bf584696">dftfe::basis::FEBasisOperations::massVectorBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; massVectorBasisData() const</div><div class="ttdoc">diagonal mass matrix in ValueTypeBasisData</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a6026d5afb2ab06ce56e99998079cd1d9"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6026d5afb2ab06ce56e99998079cd1d9">dftfe::basis::FEBasisOperations::reinitializeConstraints</a></div><div class="ttdeci">void reinitializeConstraints(std::vector&lt; const dealii::AffineConstraints&lt; ValueTypeBasisData &gt; * &gt; &amp;constraintsVector)</div><div class="ttdoc">Reinitializes the constraintMatrixInfo object.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a66f3e7039c5e43a6dc5ed64770f76957"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a66f3e7039c5e43a6dc5ed64770f76957">dftfe::basis::FEBasisOperations::d_cellMassMatrixCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_cellMassMatrixCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:828</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a6b92365a09b17a5df561f0fbaca49fcd"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6b92365a09b17a5df561f0fbaca49fcd">dftfe::basis::FEBasisOperations::d_sqrtMassVectorBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_sqrtMassVectorBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:858</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a6d30e6517f8eb90d6ba6c4ff19b5932f"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6d30e6517f8eb90d6ba6c4ff19b5932f">dftfe::basis::FEBasisOperations::shapeFunctionGradientData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp; shapeFunctionGradientData(bool transpose=false) const</div><div class="ttdoc">Shape function gradient values at quadrature points.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a6f0d14225d381da9d3b40aa7ee4a233f"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6f0d14225d381da9d3b40aa7ee4a233f">dftfe::basis::FEBasisOperations::d_cellIndexToCellIdMap</a></div><div class="ttdeci">std::vector&lt; dealii::CellId &gt; d_cellIndexToCellIdMap</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:778</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a71a0d1f34faa95585415244991913626"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a71a0d1f34faa95585415244991913626">dftfe::basis::FEBasisOperations::computeWeightedCellNjGradNiMatrix</a></div><div class="ttdeci">void computeWeightedCellNjGradNiMatrix(const std::pair&lt; unsigned int, unsigned int &gt; cellRangeTotal, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weights, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weightedCellNjGradNiMatrix) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a72e7e61c341668f67ee7e654156cf0f7"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a72e7e61c341668f67ee7e654156cf0f7">dftfe::basis::FEBasisOperations::clearScratchMultiVectors</a></div><div class="ttdeci">void clearScratchMultiVectors() const</div><div class="ttdoc">Clears scratch multivectors.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a7427a1ecd87ab437a32aa8019e5a62f8"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7427a1ecd87ab437a32aa8019e5a62f8">dftfe::basis::FEBasisOperations::d_updateFlags</a></div><div class="ttdeci">std::vector&lt; UpdateFlags &gt; d_updateFlags</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:880</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a76b6b0ec3e442acf25a6ca43dd32162c"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a76b6b0ec3e442acf25a6ca43dd32162c">dftfe::basis::FEBasisOperations::interpolateKernel</a></div><div class="ttdeci">void interpolateKernel(const ValueTypeBasisCoeff *nodalData, ValueTypeBasisCoeff *quadratureValues, ValueTypeBasisCoeff *quadratureGradients, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</div><div class="ttdoc">Interpolate cell level nodal data to cell level quadrature data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a7aaf5c5d938594f16b9d59cc2ac4cd98"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7aaf5c5d938594f16b9d59cc2ac4cd98">dftfe::basis::FEBasisOperations::sqrtMassVector</a></div><div class="ttdeci">const auto &amp; sqrtMassVector() const</div><div class="ttdoc">sqrt diagonal mass matrix in ValueTypeBasisCoeff</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:598</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a801f0d7f73b94cf4d8bbb8e60f6d9088"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a801f0d7f73b94cf4d8bbb8e60f6d9088">dftfe::basis::FEBasisOperations::JxW</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp; JxW() const</div><div class="ttdoc">determinant of Jacobian times the quadrature weight at each quad point for each cell.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a8038aba6dff161be6faa2dffe0cd7aed"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8038aba6dff161be6faa2dffe0cd7aed">dftfe::basis::FEBasisOperations::nCells</a></div><div class="ttdeci">unsigned int nCells() const</div><div class="ttdoc">Number of locally owned cells on the current processor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a8479807a48a48fea052eb8477444c3a1"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8479807a48a48fea052eb8477444c3a1">dftfe::basis::FEBasisOperations::d_cellStiffnessMatrixBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_cellStiffnessMatrixBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:822</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a86511d0a5562d4e44594ca9f86c7b91c"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a86511d0a5562d4e44594ca9f86c7b91c">dftfe::basis::FEBasisOperations::integrateWithBasisKernel</a></div><div class="ttdeci">void integrateWithBasisKernel(const ValueTypeBasisCoeff *quadratureValues, const ValueTypeBasisCoeff *quadratureGradients, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</div><div class="ttdoc">Integrate cell level quadrature data times shape functions to process level nodal data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a8942e4508271f0b2bee1d49811bf3472"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8942e4508271f0b2bee1d49811bf3472">dftfe::basis::FEBasisOperations::d_cellInverseSqrtMassVectorBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_cellInverseSqrtMassVectorBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:834</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a8a5d936dc321091af299af8cbac95709"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8a5d936dc321091af299af8cbac95709">dftfe::basis::FEBasisOperations::cellIndex</a></div><div class="ttdeci">unsigned int cellIndex(const dealii::CellId cellid) const</div><div class="ttdoc">returns the cell index corresponding to given deal.ii cellID.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a8e5c3636aa3796d457ee5abbf6132f28"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8e5c3636aa3796d457ee5abbf6132f28">dftfe::basis::FEBasisOperations::clear</a></div><div class="ttdeci">void clear()</div><div class="ttdoc">Clears the FEBasisOperations internal storage.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a917664aa715bf37f4f5a107586549b4d"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a917664aa715bf37f4f5a107586549b4d">dftfe::basis::FEBasisOperations::d_shapeFunctionGradientBasisDataTranspose</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &gt; d_shapeFunctionGradientBasisDataTranspose</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:819</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a92eb0587d380756113dc5b409a62e018"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a92eb0587d380756113dc5b409a62e018">dftfe::basis::FEBasisOperations::d_quadPoints</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, dftfe::utils::MemorySpace::HOST &gt; &gt; d_quadPoints</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:775</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a93ba35427b353d630dd46081a1437953"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a93ba35427b353d630dd46081a1437953">dftfe::basis::FEBasisOperations::distribute</a></div><div class="ttdeci">void distribute(dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;multiVector, unsigned int constraintIndex=std::numeric_limits&lt; unsigned int &gt;::max()) const</div><div class="ttdoc">Apply constraints on given multivector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a957416b5d5a1cc03c1531d09aca60338"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a957416b5d5a1cc03c1531d09aca60338">dftfe::basis::FEBasisOperations::cellSqrtMassVectorBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; cellSqrtMassVectorBasisData() const</div><div class="ttdoc">Cell level sqrt diagonal mass matrix in ValueTypeBasisData.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a977447dca3eed9fc1d7aa19be27ec978"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a977447dca3eed9fc1d7aa19be27ec978">dftfe::basis::FEBasisOperations::d_inverseMassVectorBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_inverseMassVectorBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:850</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a979356785aeb651740daf3ff953255e0"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a979356785aeb651740daf3ff953255e0">dftfe::basis::FEBasisOperations::cellSqrtMassVector</a></div><div class="ttdeci">const auto &amp; cellSqrtMassVector() const</div><div class="ttdoc">Cell level sqrt diagonal mass matrix in ValueTypeBasisCoeff.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:526</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a99d9043f22a29c2802d7e57ea8d4fe90"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a99d9043f22a29c2802d7e57ea8d4fe90">dftfe::basis::FEBasisOperations::d_dofHandlerID</a></div><div class="ttdeci">unsigned int d_dofHandlerID</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:871</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a9a0d7bb14b2d23a1348885dcc2d8beed"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9a0d7bb14b2d23a1348885dcc2d8beed">dftfe::basis::FEBasisOperations::d_shapeFunctionGradientBasisData</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &gt; d_shapeFunctionGradientBasisData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:813</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a9b9bfaab9fbe825ed03696d81eb50e9d"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9b9bfaab9fbe825ed03696d81eb50e9d">dftfe::basis::FEBasisOperations::d_locallyOwnedSize</a></div><div class="ttdeci">unsigned int d_locallyOwnedSize</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:877</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a9c13d83fbd89cec84ee6fcc5065f6bee"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9c13d83fbd89cec84ee6fcc5065f6bee">dftfe::basis::FEBasisOperations::computeWeightedCellNjGradNiPlusNiGradNjMatrix</a></div><div class="ttdeci">void computeWeightedCellNjGradNiPlusNiGradNjMatrix(const std::pair&lt; unsigned int, unsigned int &gt; cellRangeTotal, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weights, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weightedCellNjGradNiPlusNiGradNjMatrix) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a9e2e8d2e8e874783a09ba5a22a2483da"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9e2e8d2e8e874783a09ba5a22a2483da">dftfe::basis::FEBasisOperations::tempQuadratureGradientsData</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; tempQuadratureGradientsData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:88</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_a9f19fc44456e7d05d31fbb5876ee0768"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9f19fc44456e7d05d31fbb5876ee0768">dftfe::basis::FEBasisOperations::zeroIndexVec</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; dftfe::global_size_type, memorySpace &gt; zeroIndexVec</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:94</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aa22dca224c2cf04fb764553e1a5b9698"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa22dca224c2cf04fb764553e1a5b9698">dftfe::basis::FEBasisOperations::d_shapeFunctionGradientDataInternalLayout</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &gt; d_shapeFunctionGradientDataInternalLayout</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:791</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aa3a7b0385930e82c2215848351767f1f"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a7b0385930e82c2215848351767f1f">dftfe::basis::FEBasisOperations::accumulateFromCellNodalDataKernel</a></div><div class="ttdeci">void accumulateFromCellNodalDataKernel(const ValueTypeBasisCoeff *cellNodalDataPtr, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</div><div class="ttdoc">Accumulate cell level nodal data into process level nodal data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aa3a9e40ced6c16218300fd906d89bf6c"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a9e40ced6c16218300fd906d89bf6c">dftfe::basis::FEBasisOperations::nRelaventDofs</a></div><div class="ttdeci">unsigned int nRelaventDofs() const</div><div class="ttdoc">Number of DoFs on the current processor, locally owned + ghosts.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aa5f0cdeb79b01c6157f62247312d1a27"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa5f0cdeb79b01c6157f62247312d1a27">dftfe::basis::FEBasisOperations::d_cellStiffnessMatrixCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_cellStiffnessMatrixCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:824</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aa73e4b5778e261d41d1eef52d645d721"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa73e4b5778e261d41d1eef52d645d721">dftfe::basis::FEBasisOperations::d_shapeFunctionData</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &gt; d_shapeFunctionData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:788</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aa92a7d44f550136f11d2ee4892b55769"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa92a7d44f550136f11d2ee4892b55769">dftfe::basis::FEBasisOperations::cellMassVectorBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; cellMassVectorBasisData() const</div><div class="ttdoc">Cell level diagonal mass matrix in ValueTypeBasisData.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aaa6cf9f43835c85c46aa32b7a9eb4cd9"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaa6cf9f43835c85c46aa32b7a9eb4cd9">dftfe::basis::FEBasisOperations::d_cellInverseSqrtMassVectorCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_cellInverseSqrtMassVectorCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:836</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aaa973fd189ac2847924239b5e4481684"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaa973fd189ac2847924239b5e4481684">dftfe::basis::FEBasisOperations::d_constraintsVector</a></div><div class="ttdeci">std::vector&lt; const dealii::AffineConstraints&lt; ValueTypeBasisData &gt; * &gt; * d_constraintsVector</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:767</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aab1158bee90ca82f173b4f217e305751"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aab1158bee90ca82f173b4f217e305751">dftfe::basis::FEBasisOperations::inverseMassVector</a></div><div class="ttdeci">const auto &amp; inverseMassVector() const</div><div class="ttdoc">Inverse sqrt diagonal mass matrix in ValueTypeBasisCoeff.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:580</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aab844ef88af3deb52f82464d79d73c17"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aab844ef88af3deb52f82464d79d73c17">dftfe::basis::FEBasisOperations::init</a></div><div class="ttdeci">void init(dealii::MatrixFree&lt; 3, ValueTypeBasisData &gt; &amp;matrixFreeData, std::vector&lt; const dealii::AffineConstraints&lt; ValueTypeBasisData &gt; * &gt; &amp;constraintsVector, const unsigned int &amp;dofHandlerID, const std::vector&lt; unsigned int &gt; &amp;quadratureID, const std::vector&lt; UpdateFlags &gt; updateFlags)</div><div class="ttdoc">fills required data structures for the given dofHandlerID</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aac62adc59654093c9e5038ca67f52048"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aac62adc59654093c9e5038ca67f52048">dftfe::basis::FEBasisOperations::d_JxWBasisData</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &gt; d_JxWBasisData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:807</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aadcf48566551d0652e20a7da68522dd0"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aadcf48566551d0652e20a7da68522dd0">dftfe::basis::FEBasisOperations::d_cellsBlockSize</a></div><div class="ttdeci">unsigned int d_cellsBlockSize</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:874</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aaea1d90d6abba6687b0d064949b75396"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaea1d90d6abba6687b0d064949b75396">dftfe::basis::FEBasisOperations::computeCellStiffnessMatrix</a></div><div class="ttdeci">void computeCellStiffnessMatrix(const unsigned int quadratureID, const unsigned int cellsBlockSize, const bool basisType=false, const bool ceoffType=true)</div><div class="ttdoc">Computes the cell-level stiffness matrix.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ab22a3238bb47ebd6aae92ab85b149925"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab22a3238bb47ebd6aae92ab85b149925">dftfe::basis::FEBasisOperations::tempCellValuesBlock</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; tempCellValuesBlock</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:91</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ab3e94bdf3482ef18d7344d23666cb006"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab3e94bdf3482ef18d7344d23666cb006">dftfe::basis::FEBasisOperations::initializeShapeFunctionAndJacobianData</a></div><div class="ttdeci">void initializeShapeFunctionAndJacobianData()</div><div class="ttdoc">Fill the shape function data and jacobian data in the ValueTypeBasisCoeff datatype.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ab5f6b317705a512845970014529a6b3c"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab5f6b317705a512845970014529a6b3c">dftfe::basis::FEBasisOperations::d_cellSqrtMassVectorBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_cellSqrtMassVectorBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:842</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aba877d7052542a0ca452a8793c3cfcc9"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aba877d7052542a0ca452a8793c3cfcc9">dftfe::basis::FEBasisOperations::initializeShapeFunctionAndJacobianBasisData</a></div><div class="ttdeci">void initializeShapeFunctionAndJacobianBasisData()</div><div class="ttdoc">Fill the shape function data and jacobian data in the ValueTypeBasisData datatype.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_abbc5934631220b69d512534c10e61bb0"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abbc5934631220b69d512534c10e61bb0">dftfe::basis::FEBasisOperations::d_cellInverseMassVectorCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_cellInverseMassVectorCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:832</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_abf087d5350a4a461df31596570eeb529"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abf087d5350a4a461df31596570eeb529">dftfe::basis::FEBasisOperations::nDofsPerCell</a></div><div class="ttdeci">unsigned int nDofsPerCell() const</div><div class="ttdoc">Number of DoFs per cell for the dofHandlerID set in init.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ac2bf2d374394255639a0a7650112c11a"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2bf2d374394255639a0a7650112c11a">dftfe::basis::FEBasisOperations::JxWBasisData</a></div><div class="ttdeci">const auto &amp; JxWBasisData() const</div><div class="ttdoc">determinant of Jacobian times the quadrature weight in ValueTypeBasisData at each quad point for each...</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:425</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ac2d2a2bfb434f15a5082feef102e5815"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2d2a2bfb434f15a5082feef102e5815">dftfe::basis::FEBasisOperations::d_shapeFunctionBasisData</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &gt; d_shapeFunctionBasisData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:810</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ac55998b99e5823d76c16395cae010aa6"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac55998b99e5823d76c16395cae010aa6">dftfe::basis::FEBasisOperations::init</a></div><div class="ttdeci">void init(const FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpaceSrc &gt; &amp;basisOperationsSrc)</div><div class="ttdoc">fills required data structures from another FEBasisOperations object</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aca9e6e3a1024e9ace1a34e6a3584987f"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aca9e6e3a1024e9ace1a34e6a3584987f">dftfe::basis::FEBasisOperations::areAllCellsCartesian</a></div><div class="ttdeci">bool areAllCellsCartesian</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:879</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_acc268d98b40e5f269e206a868430aa68"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acc268d98b40e5f269e206a868430aa68">dftfe::basis::FEBasisOperations::tempCellNodalData</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; tempCellNodalData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:88</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_accf06cffc1c3c03ad2ce259c588dafae"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#accf06cffc1c3c03ad2ce259c588dafae">dftfe::basis::FEBasisOperations::createScratchMultiVectors</a></div><div class="ttdeci">void createScratchMultiVectors(const unsigned int vecBlockSize, const unsigned int numMultiVecs=1) const</div><div class="ttdoc">Creates scratch multivectors.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_acee161af9afa4353f5f86ef3aee75357"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acee161af9afa4353f5f86ef3aee75357">dftfe::basis::FEBasisOperations::d_nCells</a></div><div class="ttdeci">unsigned int d_nCells</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:873</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ad019a2bb7c896cb1ccd5b20259588302"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad019a2bb7c896cb1ccd5b20259588302">dftfe::basis::FEBasisOperations::d_localSize</a></div><div class="ttdeci">unsigned int d_localSize</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:876</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ad1f7afe9f90ea8f2efeb22a5bf969c38"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad1f7afe9f90ea8f2efeb22a5bf969c38">dftfe::basis::FEBasisOperations::d_cellMassVectorBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_cellMassVectorBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:838</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ad23d66c29a340d766151d415145e260b"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad23d66c29a340d766151d415145e260b">dftfe::basis::FEBasisOperations::initializeFlattenedIndexMaps</a></div><div class="ttdeci">void initializeFlattenedIndexMaps()</div><div class="ttdoc">Initializes indexset maps from process level indices to cell level indices for multivectors.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ad4cbee2f9a4488be086275e2e0a4e1ae"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad4cbee2f9a4488be086275e2e0a4e1ae">dftfe::basis::FEBasisOperations::cellInverseSqrtMassVector</a></div><div class="ttdeci">const auto &amp; cellInverseSqrtMassVector() const</div><div class="ttdoc">Cell level inverse sqrt diagonal mass matrix in ValueTypeBasisCoeff.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:492</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ad5942afe149a14f20b9909cadc48b014"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad5942afe149a14f20b9909cadc48b014">dftfe::basis::FEBasisOperations::initializeIndexMaps</a></div><div class="ttdeci">void initializeIndexMaps()</div><div class="ttdoc">Initializes indexset maps from process level indices to cell level indices for a single vector,...</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ad90033cf29e9de18e0d61ad0312dfda9"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad90033cf29e9de18e0d61ad0312dfda9">dftfe::basis::FEBasisOperations::d_shapeFunctionDataTranspose</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &gt; d_shapeFunctionDataTranspose</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:797</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ad9501d82d85fef0f6c6bb9b0ec710eed"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad9501d82d85fef0f6c6bb9b0ec710eed">dftfe::basis::FEBasisOperations::d_inverseJacobianData</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &gt; d_inverseJacobianData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:782</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_adbb30c93ec2d8500c5d731fb6d77be4d"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adbb30c93ec2d8500c5d731fb6d77be4d">dftfe::basis::FEBasisOperations::FEBasisOperations</a></div><div class="ttdeci">FEBasisOperations(std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; BLASWrapperPtr)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_adcffa45b4861272c129663d87af9d73b"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adcffa45b4861272c129663d87af9d73b">dftfe::basis::FEBasisOperations::d_cellMassVectorCoeffType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; d_cellMassVectorCoeffType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:840</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_add25136d4af4af94a9d884d5a5260d34"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#add25136d4af4af94a9d884d5a5260d34">dftfe::basis::FEBasisOperations::getMultiVector</a></div><div class="ttdeci">dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp; getMultiVector(const unsigned int vecBlockSize, const unsigned int index=0) const</div><div class="ttdoc">Gets scratch multivectors.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_adf406f0b0bab3d1544750ec80588e7b7"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adf406f0b0bab3d1544750ec80588e7b7">dftfe::basis::FEBasisOperations::inverseMassVectorBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; inverseMassVectorBasisData() const</div><div class="ttdoc">Inverse diagonal mass matrix in ValueTypeBasisData.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_adfe8a8befcd60346d266771f7a7fd34a"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adfe8a8befcd60346d266771f7a7fd34a">dftfe::basis::FEBasisOperations::tempCellMatrixBlock</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; tempCellMatrixBlock</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:92</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ae1b66a03fb2865602c6d25980e711062"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1b66a03fb2865602c6d25980e711062">dftfe::basis::FEBasisOperations::d_inverseJacobianBasisData</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &gt; d_inverseJacobianBasisData</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:804</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ae1f68723dc3a7c14b7dac7f97be56eee"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1f68723dc3a7c14b7dac7f97be56eee">dftfe::basis::FEBasisOperations::sqrtMassVectorBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; sqrtMassVectorBasisData() const</div><div class="ttdoc">sqrt diagonal mass matrix in ValueTypeBasisData</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ae248ec33a47b783acfd25d5fede4ddde"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae248ec33a47b783acfd25d5fede4ddde">dftfe::basis::FEBasisOperations::d_cellMassMatrixBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_cellMassMatrixBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:826</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_ae9d20b98e43a508cb788c9b0a534455d"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae9d20b98e43a508cb788c9b0a534455d">dftfe::basis::FEBasisOperations::cellID</a></div><div class="ttdeci">dealii::CellId cellID(const unsigned int iElem) const</div><div class="ttdoc">returns the deal.ii cellID corresponing to given cell Index.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aec528cf08aacb3ab02fb11a13968dbce"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aec528cf08aacb3ab02fb11a13968dbce">dftfe::basis::FEBasisOperations::scratchMultiVectors</a></div><div class="ttdeci">std::map&lt; unsigned int, std::vector&lt; dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &gt; &gt; scratchMultiVectors</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:865</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aeca3d40cc4d4671698e7fd3d1beac265"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aeca3d40cc4d4671698e7fd3d1beac265">dftfe::basis::FEBasisOperations::createMultiVector</a></div><div class="ttdeci">void createMultiVector(const unsigned int blocksize, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;multiVector) const</div><div class="ttdoc">Creates a multivector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_aecfc883a9da0d63b45f3f2357a39e936"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aecfc883a9da0d63b45f3f2357a39e936">dftfe::basis::FEBasisOperations::tempQuadratureGradientsDataNonAffine</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; tempQuadratureGradientsDataNonAffine</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:89</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af1c510984eb0b62540b6a3fd321babe5"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1c510984eb0b62540b6a3fd321babe5">dftfe::basis::FEBasisOperations::shapeFunctionData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp; shapeFunctionData(bool transpose=false) const</div><div class="ttdoc">Shape function values at quadrature points.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af1df3c89362e6c44a60cfa00cd82850c"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1df3c89362e6c44a60cfa00cd82850c">dftfe::basis::FEBasisOperations::d_shapeFunctionGradientDataTranspose</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt; &gt; d_shapeFunctionGradientDataTranspose</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:800</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af254f8776e44345e54ba42af30054473"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af254f8776e44345e54ba42af30054473">dftfe::basis::FEBasisOperations::d_nQuadsPerCell</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_nQuadsPerCell</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:870</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af5fd76f49f5b308de43079d8861b14bc"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af5fd76f49f5b308de43079d8861b14bc">dftfe::basis::FEBasisOperations::cellMassMatrix</a></div><div class="ttdeci">const auto &amp; cellMassMatrix() const</div><div class="ttdoc">Cell level mass matrix in ValueTypeBasisCoeff.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:467</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af6e5362d54d03bd387b8cb12447b851e"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af6e5362d54d03bd387b8cb12447b851e">dftfe::basis::FEBasisOperations::shapeFunctionGradientBasisData</a></div><div class="ttdeci">const auto &amp; shapeFunctionGradientBasisData(bool transpose=false) const</div><div class="ttdoc">Shape function gradient values at quadrature points in ValueTypeBasisData.</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:375</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af78bf5c15f93b21fc6dacacb82aa8cd1"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af78bf5c15f93b21fc6dacacb82aa8cd1">dftfe::basis::FEBasisOperations::d_nOMPThreads</a></div><div class="ttdeci">unsigned int d_nOMPThreads</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:765</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af7bd51a3a6146ec5d94bf4de738ec6e8"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af7bd51a3a6146ec5d94bf4de738ec6e8">dftfe::basis::FEBasisOperations::matrixFreeData</a></div><div class="ttdeci">const dealii::MatrixFree&lt; 3, ValueTypeBasisData &gt; &amp; matrixFreeData() const</div><div class="ttdoc">Return the underlying deal.II matrixfree object.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af869ccd152a4c2bfdc69ecc5436a36d9"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af869ccd152a4c2bfdc69ecc5436a36d9">dftfe::basis::FEBasisOperations::extractToCellNodalDataKernel</a></div><div class="ttdeci">void extractToCellNodalDataKernel(const dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, ValueTypeBasisCoeff *cellNodalDataPtr, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</div><div class="ttdoc">Get cell level nodal data from process level nodal data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af89a33eaaae5b085c52ce16accc1d642"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af89a33eaaae5b085c52ce16accc1d642">dftfe::basis::FEBasisOperations::cellInverseSqrtMassVectorBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; cellInverseSqrtMassVectorBasisData() const</div><div class="ttdoc">Cell level inverse sqrt diagonal mass matrix in ValueTypeBasisData.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_af8b7671a4af85082fba467da36bbcde7"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af8b7671a4af85082fba467da36bbcde7">dftfe::basis::FEBasisOperations::cellMassMatrixBasisData</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp; cellMassMatrixBasisData() const</div><div class="ttdoc">Cell level mass matrix in ValueTypeBasisData.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_afb99ecdad54055682651032641aeb862"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afb99ecdad54055682651032641aeb862">dftfe::basis::FEBasisOperations::d_massVectorBasisType</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; d_massVectorBasisType</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:846</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_afcd968fdd6426a5ae17019fd72820f5a"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afcd968fdd6426a5ae17019fd72820f5a">dftfe::basis::FEBasisOperations::interpolateKernel</a></div><div class="ttdeci">void interpolateKernel(const dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, ValueTypeBasisCoeff *quadratureValues, ValueTypeBasisCoeff *quadratureGradients, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</div><div class="ttdoc">Interpolate process level nodal data to cell level quadrature data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_afe863f23b945b6f698994da0ecd481d3"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afe863f23b945b6f698994da0ecd481d3">dftfe::basis::FEBasisOperations::d_shapeFunctionBasisDataTranspose</a></div><div class="ttdeci">std::map&lt; unsigned int, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &gt; d_shapeFunctionBasisDataTranspose</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:816</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html_affa4970ca92f2e17df8666042aac7b8a"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#affa4970ca92f2e17df8666042aac7b8a">dftfe::basis::FEBasisOperations::nOwnedDofs</a></div><div class="ttdeci">unsigned int nOwnedDofs() const</div><div class="ttdoc">Number of locally owned DoFs on the current processor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></div><div class="ttdoc">Overloads dealii's distribute and distribute_local_to_global functions associated with constraints cl...</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a></div><div class="ttdoc">An class template to encapsulate a MultiVector. A MultiVector is a collection of  vectors belonging t...</div><div class="ttdef"><b>Definition</b> MultiVector.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aconstraint_matrix_info_8h_html"><div class="ttname"><a href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a></div></div>
+<div class="ttc" id="aconstraint_matrix_info_device_8h_html"><div class="ttname"><a href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a1e087bcab2de5ca7747d1d306c752a29"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a1e087bcab2de5ca7747d1d306c752a29">dftfe::basis::operator|</a></div><div class="ttdeci">UpdateFlags operator|(const UpdateFlags f1, const UpdateFlags f2)</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:50</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a2cc9c04d0f959faadd30c609ced094f6"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a2cc9c04d0f959faadd30c609ced094f6">dftfe::basis::operator|=</a></div><div class="ttdeci">UpdateFlags &amp; operator|=(UpdateFlags &amp;f1, const UpdateFlags f2)</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:59</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a59b594d5c0c4deefb65e504b45207898"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">dftfe::basis::UpdateFlags</a></div><div class="ttdeci">UpdateFlags</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a59b594d5c0c4deefb65e504b45207898a095fedfd2ca7d7f5e9a7763b85034463"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898a095fedfd2ca7d7f5e9a7763b85034463">dftfe::basis::update_values</a></div><div class="ttdeci">@ update_values</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:36</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a59b594d5c0c4deefb65e504b45207898a54200e0d4b3813bf7d51fa7e40d99d9b"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898a54200e0d4b3813bf7d51fa7e40d99d9b">dftfe::basis::update_quadpoints</a></div><div class="ttdeci">@ update_quadpoints</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:42</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a59b594d5c0c4deefb65e504b45207898aa5dfe1fc7ae4c74d7cf29a46cf9dd752"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aa5dfe1fc7ae4c74d7cf29a46cf9dd752">dftfe::basis::update_transpose</a></div><div class="ttdeci">@ update_transpose</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:40</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a59b594d5c0c4deefb65e504b45207898ac84d0cdf144a28bc6d7c753a4264ea49"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898ac84d0cdf144a28bc6d7c753a4264ea49">dftfe::basis::update_inversejacobians</a></div><div class="ttdeci">@ update_inversejacobians</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:44</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a59b594d5c0c4deefb65e504b45207898aee5ee7a0292e2d74dca40a7df4d79002"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aee5ee7a0292e2d74dca40a7df4d79002">dftfe::basis::update_jxw</a></div><div class="ttdeci">@ update_jxw</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:46</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a59b594d5c0c4deefb65e504b45207898af4af425a714895abadf66ecf04c5c1a0"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898af4af425a714895abadf66ecf04c5c1a0">dftfe::basis::update_default</a></div><div class="ttdeci">@ update_default</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:34</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a59b594d5c0c4deefb65e504b45207898aff140305bf0ad0a32a592251cd5799c5"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898aff140305bf0ad0a32a592251cd5799c5">dftfe::basis::update_gradients</a></div><div class="ttdeci">@ update_gradients</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:38</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_a968aecdead1f0467074cacbbedc3492c"><div class="ttname"><a href="namespacedftfe_1_1basis.html#a968aecdead1f0467074cacbbedc3492c">dftfe::basis::operator&amp;</a></div><div class="ttdeci">UpdateFlags operator&amp;(const UpdateFlags f1, const UpdateFlags f2)</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:66</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html_aae43e26dc49262b93899c9a9edccc420"><div class="ttname"><a href="namespacedftfe_1_1basis.html#aae43e26dc49262b93899c9a9edccc420">dftfe::basis::operator&amp;=</a></div><div class="ttdeci">UpdateFlags &amp; operator&amp;=(UpdateFlags &amp;f1, const UpdateFlags f2)</div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:74</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6dc934cc55e22c1fb3da05a9a03352d8"><div class="ttname"><a href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a></div><div class="ttdeci">unsigned long int global_size_type</div><div class="ttdef"><b>Definition</b> TypeConfig.h:7</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code><br />
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+Functions</h2></td></tr>
+<tr class="memitem:aee12d773ebf2949e76d8f40b3fac02b1" id="r_aee12d773ebf2949e76d8f40b3fac02b1"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:aee12d773ebf2949e76d8f40b3fac02b1"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#aee12d773ebf2949e76d8f40b3fac02b1">dftfe::basis::FEBasisOperationsKernelsInternal::reshapeFromNonAffineLayoutDevice</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>)</td></tr>
+<tr class="memdesc:aee12d773ebf2949e76d8f40b3fac02b1"><td class="mdescLeft">&#160;</td><td class="mdescRight">rehsape gradient data from [iCell * 3 * d_nQuadsPerCell * d_nVectors + iQuad * 3 * d_nVectors + iDim * d_nVectors + iVec] to [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].  <br /></td></tr>
+<tr class="separator:aee12d773ebf2949e76d8f40b3fac02b1"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0a3bc76ad5707d45ce032980d19495da" id="r_a0a3bc76ad5707d45ce032980d19495da"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:a0a3bc76ad5707d45ce032980d19495da"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a0a3bc76ad5707d45ce032980d19495da">dftfe::basis::FEBasisOperationsKernelsInternal::reshapeFromNonAffineLayoutHost</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>)</td></tr>
+<tr class="separator:a0a3bc76ad5707d45ce032980d19495da"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a81d330766db87e6886c37fea075f1c66" id="r_a81d330766db87e6886c37fea075f1c66"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:a81d330766db87e6886c37fea075f1c66"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a81d330766db87e6886c37fea075f1c66">dftfe::basis::FEBasisOperationsKernelsInternal::reshapeToNonAffineLayoutDevice</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>)</td></tr>
+<tr class="memdesc:a81d330766db87e6886c37fea075f1c66"><td class="mdescLeft">&#160;</td><td class="mdescRight">rehsape gradient data to [iCell * 3 * d_nQuadsPerCell * d_nVectors + iQuad * 3 * d_nVectors + iDim * d_nVectors + iVec] from [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].  <br /></td></tr>
+<tr class="separator:a81d330766db87e6886c37fea075f1c66"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a334ae3fcc83b7cd866c84b991d91c824" id="r_a334ae3fcc83b7cd866c84b991d91c824"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:a334ae3fcc83b7cd866c84b991d91c824"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a334ae3fcc83b7cd866c84b991d91c824">dftfe::basis::FEBasisOperationsKernelsInternal::reshapeToNonAffineLayoutHost</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>)</td></tr>
+<tr class="separator:a334ae3fcc83b7cd866c84b991d91c824"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
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+  <div class="headertitle"><div class="title">FEBasisOperationsKernelsInternal.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_f_e_basis_operations_kernels_internal_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef dftfeFEBasisOperationsKernelsInternal_h</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define dftfeFEBasisOperationsKernelsInternal_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#  include &lt;<a class="code" href="_device_a_p_i_calls_8h.html">DeviceAPICalls.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#  include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#  include &lt;<a class="code" href="_device_kernel_launcher_constants_8h.html">DeviceKernelLauncherConstants.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#  include &lt;<a class="code" href="_device_data_type_overloads_8h.html">DeviceDataTypeOverloads.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>{</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keyword">namespace </span>basis</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="foldopen" id="foldopen00033" data-start="{" data-end="}">
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+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    {<span class="comment"></span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">       * @brief rehsape gradient data from [iCell * 3 * d_nQuadsPerCell * d_nVectors + iQuad * 3 * d_nVectors + iDim * d_nVectors + iVec] to [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim *</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">       * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">       * @param[in] numVecs number of vectors.</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">       * @param[in] numQuads number of quadrature points per cell.</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">       * @param[in] numCells number of locally owned cells.</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">       * @param[in] copyFromVec source data pointer.</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">       * @param[out] copyToVec destination data pointer.</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#aee12d773ebf2949e76d8f40b3fac02b1">   46</a></span>      <a class="code hl_function" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#aee12d773ebf2949e76d8f40b3fac02b1">reshapeFromNonAffineLayoutDevice</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>                                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>);</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a0a3bc76ad5707d45ce032980d19495da">   54</a></span>      <a class="code hl_function" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a0a3bc76ad5707d45ce032980d19495da">reshapeFromNonAffineLayoutHost</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>                                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>);</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment"></span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">       * @brief rehsape gradient data to [iCell * 3 * d_nQuadsPerCell * d_nVectors + iQuad * 3 * d_nVectors + iDim * d_nVectors + iVec] from [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim *</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">       * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">       * @param[in] numVecs number of vectors.</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">       * @param[in] numQuads number of quadrature points per cell.</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">       * @param[in] numCells number of locally owned cells.</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">       * @param[in] copyFromVec source data pointer.</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">       * @param[out] copyToVec destination data pointer.</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a81d330766db87e6886c37fea075f1c66">   71</a></span>      <a class="code hl_function" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a81d330766db87e6886c37fea075f1c66">reshapeToNonAffineLayoutDevice</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>                                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>);</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a334ae3fcc83b7cd866c84b991d91c824">   79</a></span>      <a class="code hl_function" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a334ae3fcc83b7cd866c84b991d91c824">reshapeToNonAffineLayoutHost</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>                                   <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>                                   <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>                                   <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>);</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    } <span class="comment">// namespace FEBasisOperationsKernelsInternal</span></div>
+</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>  }   <span class="comment">// namespace basis</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="preprocessor">#endif </span><span class="comment">// dftfeFEBasisOperationsKernelsInternal_h</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_device_a_p_i_calls_8h_html"><div class="ttname"><a href="_device_a_p_i_calls_8h.html">DeviceAPICalls.h</a></div></div>
+<div class="ttc" id="a_device_data_type_overloads_8h_html"><div class="ttname"><a href="_device_data_type_overloads_8h.html">DeviceDataTypeOverloads.h</a></div></div>
+<div class="ttc" id="a_device_kernel_launcher_constants_8h_html"><div class="ttname"><a href="_device_kernel_launcher_constants_8h.html">DeviceKernelLauncherConstants.h</a></div></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal_html_a0a3bc76ad5707d45ce032980d19495da"><div class="ttname"><a href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a0a3bc76ad5707d45ce032980d19495da">dftfe::basis::FEBasisOperationsKernelsInternal::reshapeFromNonAffineLayoutHost</a></div><div class="ttdeci">void reshapeFromNonAffineLayoutHost(const dftfe::size_type numVecs, const dftfe::size_type numQuads, const dftfe::size_type numCells, const ValueType *copyFromVec, ValueType *copyToVec)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal_html_a334ae3fcc83b7cd866c84b991d91c824"><div class="ttname"><a href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a334ae3fcc83b7cd866c84b991d91c824">dftfe::basis::FEBasisOperationsKernelsInternal::reshapeToNonAffineLayoutHost</a></div><div class="ttdeci">void reshapeToNonAffineLayoutHost(const dftfe::size_type numVecs, const dftfe::size_type numQuads, const dftfe::size_type numCells, const ValueType *copyFromVec, ValueType *copyToVec)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal_html_a81d330766db87e6886c37fea075f1c66"><div class="ttname"><a href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a81d330766db87e6886c37fea075f1c66">dftfe::basis::FEBasisOperationsKernelsInternal::reshapeToNonAffineLayoutDevice</a></div><div class="ttdeci">void reshapeToNonAffineLayoutDevice(const dftfe::size_type numVecs, const dftfe::size_type numQuads, const dftfe::size_type numCells, const ValueType *copyFromVec, ValueType *copyToVec)</div><div class="ttdoc">rehsape gradient data to [iCell * 3 * d_nQuadsPerCell * d_nVectors + iQuad * 3 * d_nVectors + iDim * ...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal_html_aee12d773ebf2949e76d8f40b3fac02b1"><div class="ttname"><a href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#aee12d773ebf2949e76d8f40b3fac02b1">dftfe::basis::FEBasisOperationsKernelsInternal::reshapeFromNonAffineLayoutDevice</a></div><div class="ttdeci">void reshapeFromNonAffineLayoutDevice(const dftfe::size_type numVecs, const dftfe::size_type numQuads, const dftfe::size_type numCells, const ValueType *copyFromVec, ValueType *copyToVec)</div><div class="ttdoc">rehsape gradient data from [iCell * 3 * d_nQuadsPerCell * d_nVectors + iQuad * 3 * d_nVectors + iDim ...</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+</div><!-- fragment --></div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/_formulas.tex b/_formulas.tex
new file mode 100644
index 000000000..70292e9f9
--- /dev/null
+++ b/_formulas.tex
@@ -0,0 +1,123 @@
+\documentclass{article}
+\usepackage{ifthen}
+\usepackage{epsfig}
+\usepackage[utf8]{inputenc}
+\usepackage{xcolor}
+% Packages requested by user
+\usepackage{amsmath}
+\usepackage{amsfonts}
+
+\usepackage{newunicodechar}
+  \makeatletter
+    \def\doxynewunicodechar#1#2{%
+    \@tempswafalse
+    \edef\nuc@tempa{\detokenize{#1}}%
+    \if\relax\nuc@tempa\relax
+      \nuc@emptyargerr
+    \else
+      \edef\@tempb{\expandafter\@car\nuc@tempa\@nil}%
+      \nuc@check
+      \if@tempswa
+        \@namedef{u8:\nuc@tempa}{#2}%
+      \fi
+    \fi
+  }
+  \makeatother
+  \doxynewunicodechar{⁻}{${}^{-}$}% Superscript minus
+  \doxynewunicodechar{²}{${}^{2}$}% Superscript two
+  \doxynewunicodechar{³}{${}^{3}$}% Superscript three
+
+\pagestyle{empty}
+\begin{document}
+$(a,b)$
+\pagebreak
+
+$a$
+\pagebreak
+
+$b$
+\pagebreak
+
+$[a_0,b_0,a_1,b_1,\ldots,a_{P-1},b_{P-1}]$
+\pagebreak
+
+$(a_i,b_i)$
+\pagebreak
+
+$i-$
+\pagebreak
+
+$L_i = \{g^{(k_i)}_1,g^{(k_i)}_2,\ldots,g^{(k_i)}_{N_i}\}$
+\pagebreak
+
+$g$
+\pagebreak
+
+$k_i$
+\pagebreak
+
+$i$
+\pagebreak
+
+$N_i$
+\pagebreak
+
+$L_i$
+\pagebreak
+
+$0, 1,\ldots,P-1$
+\pagebreak
+
+$[N_0,N_1), [N_1, N_2), [N_2, N_3), ..., [N_{P-1},N_P)$
+\pagebreak
+
+$N_0, N_1,\ldots, N_P$
+\pagebreak
+
+$L=\{a_1,b_1, a_2, b_2, \ldots, a_G, b_G\}$
+\pagebreak
+
+$a_i$
+\pagebreak
+
+$b_i$
+\pagebreak
+
+$[a_i,b_i)$
+\pagebreak
+
+$\sum_i$
+\pagebreak
+
+$L_i = \{o^{(k_i)}_1,o^{(k_i)}_2,\ldots,o^{(k_i)}_{N_i}\}$
+\pagebreak
+
+$o$
+\pagebreak
+
+$N$
+\pagebreak
+
+$M \times N$
+\pagebreak
+
+$M $
+\pagebreak
+
+$[a,b)$
+\pagebreak
+
+$b-a$
+\pagebreak
+
+\begin{align*}
+\mathrm{sub}(C) &\dealcoloneq \alpha
+op(\mathrm{sub}(A))op(\mathrm{sub}(B))
+                           + \beta \mathrm{sub}(C), \\
+\mathrm{sub}(C) &\dealcoloneq \alpha
+op(\mathrm{sub}(A))op(\mathrm{sub}(B))
+                           + beta sub(C),
+\end{align*}
+\pagebreak
+
+\end{document}
diff --git a/_formulas_dark.tex b/_formulas_dark.tex
new file mode 100644
index 000000000..cfb65c9a5
--- /dev/null
+++ b/_formulas_dark.tex
@@ -0,0 +1,125 @@
+\documentclass{article}
+\usepackage{ifthen}
+\usepackage{epsfig}
+\usepackage[utf8]{inputenc}
+\usepackage{xcolor}
+\color{white}
+\pagecolor{black}
+% Packages requested by user
+\usepackage{amsmath}
+\usepackage{amsfonts}
+
+\usepackage{newunicodechar}
+  \makeatletter
+    \def\doxynewunicodechar#1#2{%
+    \@tempswafalse
+    \edef\nuc@tempa{\detokenize{#1}}%
+    \if\relax\nuc@tempa\relax
+      \nuc@emptyargerr
+    \else
+      \edef\@tempb{\expandafter\@car\nuc@tempa\@nil}%
+      \nuc@check
+      \if@tempswa
+        \@namedef{u8:\nuc@tempa}{#2}%
+      \fi
+    \fi
+  }
+  \makeatother
+  \doxynewunicodechar{⁻}{${}^{-}$}% Superscript minus
+  \doxynewunicodechar{²}{${}^{2}$}% Superscript two
+  \doxynewunicodechar{³}{${}^{3}$}% Superscript three
+
+\pagestyle{empty}
+\begin{document}
+$(a,b)$
+\pagebreak
+
+$a$
+\pagebreak
+
+$b$
+\pagebreak
+
+$[a_0,b_0,a_1,b_1,\ldots,a_{P-1},b_{P-1}]$
+\pagebreak
+
+$(a_i,b_i)$
+\pagebreak
+
+$i-$
+\pagebreak
+
+$L_i = \{g^{(k_i)}_1,g^{(k_i)}_2,\ldots,g^{(k_i)}_{N_i}\}$
+\pagebreak
+
+$g$
+\pagebreak
+
+$k_i$
+\pagebreak
+
+$i$
+\pagebreak
+
+$N_i$
+\pagebreak
+
+$L_i$
+\pagebreak
+
+$0, 1,\ldots,P-1$
+\pagebreak
+
+$[N_0,N_1), [N_1, N_2), [N_2, N_3), ..., [N_{P-1},N_P)$
+\pagebreak
+
+$N_0, N_1,\ldots, N_P$
+\pagebreak
+
+$L=\{a_1,b_1, a_2, b_2, \ldots, a_G, b_G\}$
+\pagebreak
+
+$a_i$
+\pagebreak
+
+$b_i$
+\pagebreak
+
+$[a_i,b_i)$
+\pagebreak
+
+$\sum_i$
+\pagebreak
+
+$L_i = \{o^{(k_i)}_1,o^{(k_i)}_2,\ldots,o^{(k_i)}_{N_i}\}$
+\pagebreak
+
+$o$
+\pagebreak
+
+$N$
+\pagebreak
+
+$M \times N$
+\pagebreak
+
+$M $
+\pagebreak
+
+$[a,b)$
+\pagebreak
+
+$b-a$
+\pagebreak
+
+\begin{align*}
+\mathrm{sub}(C) &\dealcoloneq \alpha
+op(\mathrm{sub}(A))op(\mathrm{sub}(B))
+                           + \beta \mathrm{sub}(C), \\
+\mathrm{sub}(C) &\dealcoloneq \alpha
+op(\mathrm{sub}(A))op(\mathrm{sub}(B))
+                           + beta sub(C),
+\end{align*}
+\pagebreak
+
+\end{document}
diff --git a/_kohn_sham_hamiltonian_operator_8h.html b/_kohn_sham_hamiltonian_operator_8h.html
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+  <div class="headertitle"><div class="title">KohnShamHamiltonianOperator.h File Reference</div></div>
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+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="constants_8h_source.html">constants.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="constraint_matrix_info_8h_source.html">constraintMatrixInfo.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="constraint_matrix_info_device_8h_source.html">constraintMatrixInfoDevice.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="operator_8h_source.html">operator.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="oncv_class_8h_source.html">oncvClass.h</a>&gt;</code><br />
+</div>
+<p><a href="_kohn_sham_hamiltonian_operator_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td></tr>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
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+</div>
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+  <div class="headertitle"><div class="title">KohnShamHamiltonianOperator.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_kohn_sham_hamiltonian_operator_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef kohnShamHamiltonianOperatorClass_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define kohnShamHamiltonianOperatorClass_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="constants_8h.html">constants.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="operator_8h.html">operator.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;<a class="code" href="oncv_class_8h.html">oncvClass.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  <span class="keyword">template</span> &lt;dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00033" data-start="{" data-end="};">
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">   33</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">KohnShamHamiltonianOperator</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt;memorySpace&gt;</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">constraintInfoClass</a> =</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <span class="keyword">typename</span> std::conditional&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> ==</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>                                  <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>                                dftUtils::constraintMatrixInfoDevice,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>                                <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a>&gt;::type;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="preprocessor">#else</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a439640e982495e3505eeffce8dae8dc8">   42</a></span>    <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">constraintInfoClass</a> = <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a>;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1df48594f4bedf91cad0dbb46a0bfbc3">   45</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1df48594f4bedf91cad0dbb46a0bfbc3">KohnShamHamiltonianOperator</a>(</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      std::shared_ptr&lt;</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>        <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt;dataTypes::number, double, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      std::shared_ptr&lt;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>        <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>                                        <span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;&gt;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtrHost</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::oncvClass&lt;dataTypes::number, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">oncvClassPtr</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      std::shared_ptr&lt;excManager&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">excManagerPtr</a>,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> *             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParamsPtr</a>,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureID</a>,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureID</a>,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feOrderPlusOneQuadratureID</a>,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>);</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a46173d1e757bbeb61d1e238dd202fd8b">   67</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a46173d1e757bbeb61d1e238dd202fd8b">init</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointCoordinates</a>,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>         <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>);</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#afdbddb11a3ace28ad6952fad4079e0e4">   71</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#afdbddb11a3ace28ad6952fad4079e0e4">resetExtPotHamFlag</a>();</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aedfdf03e94c426b9c20d028d027a92a2">   74</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aedfdf03e94c426b9c20d028d027a92a2">getMPICommunicatorDomain</a>();</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> *</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7edbb384a976347ff0ae928a5adf947e">   77</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7edbb384a976347ff0ae928a5adf947e">getOverloadedConstraintMatrixHost</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>    <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">constraintInfoClass</a> *</div>
+<div class="foldopen" id="foldopen00080" data-start="{" data-end="}">
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8f714b841381b2ee941bc2340e148855">   80</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8f714b841381b2ee941bc2340e148855">getOverloadedConstraintMatrix</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="keyword">    </span>{</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>      <span class="keywordflow">return</span> &amp;(<a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a05d87c409173a3b71ece719fc61af721">d_basisOperationsPtr</a></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>                 -&gt;d_constraintInfo[<a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a05d87c409173a3b71ece719fc61af721">d_basisOperationsPtr</a>-&gt;d_dofHandlerID]);</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    }</div>
+</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span> </div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#af2a722bb5785ef1bd7a589858d62c3e3">   87</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#af2a722bb5785ef1bd7a589858d62c3e3">getScratchFEMultivector</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numVectors,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>                            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> index);</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment"></span> </div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * @brief Computes effective potential involving exchange-correlation functionals</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     * @param rhoValues electron-density</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     * @param phiValues electrostatic potential arising both from electron-density and nuclear charge</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     * @param rhoCoreValues quadrature data of sum{Vext} minus sum{Vnu}</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ad2af084a460515f3615ec6a61a3f2273">   98</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ad2af084a460515f3615ec6a61a3f2273">computeVEff</a>(</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoValues</a>,</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoValues</a>,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>        &amp;                                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiValues</a>,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spinIndex</a> = 0);</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span> </div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a882c8711bcd25886854c9b3edf4dac21">  112</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a882c8711bcd25886854c9b3edf4dac21">computeVEffExternalPotCorr</a>(</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">externalPotCorrValues</a>);</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span> </div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aae03af07f6451f3f7939d20e3e74911b">  117</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aae03af07f6451f3f7939d20e3e74911b">computeVEffPrime</a>(</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoValues</a>,</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoPrimeValues</a>,</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoValues</a>,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoPrimeValues</a>,</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>        &amp;                                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiPrimeValues</a>,</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spinIndex</a>);</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment"></span> </div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     * @brief sets the data member to appropriate kPoint and spin Index</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">     * @param kPointIndex  k-point Index to set</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0fbe3c558527a4dff6c59d66996f0874">  142</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0fbe3c558527a4dff6c59d66996f0874">reinitkPointSpinIndex</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointIndex</a>,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spinIndex</a>);</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span> </div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9188e221451eac13c160b1c51daf5bc9">  146</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9188e221451eac13c160b1c51daf5bc9">reinitNumberWavefunctions</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numWfc</a>);</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span> </div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aaac572173e5012b84c322672b5b7b022">  149</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aaac572173e5012b84c322672b5b7b022">getInverseSqrtMassVector</a>();</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d6749960ffb28d97361958d864a6aa9">  152</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d6749960ffb28d97361958d864a6aa9">getSqrtMassVector</a>();</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span> </div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a65903ad4f66834bfb8a67f99707279f2">  155</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a65903ad4f66834bfb8a67f99707279f2">computeCellHamiltonianMatrix</a>(</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a60e16f6dfe75a0d09e86d9b1a2548c17">  159</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a60e16f6dfe75a0d09e86d9b1a2548c17">computeCellHamiltonianMatrixExtPotContribution</a>();</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8384aba434a02f5ad9f3214448ffb6eb">  162</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8384aba434a02f5ad9f3214448ffb6eb">HX</a>(<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>       <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarHX</a>,</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>       <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarY</a>,</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>       <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarX</a>,</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>       <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>       <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span> </div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1cc721aeeb002c69fa219fde4891e337">  170</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1cc721aeeb002c69fa219fde4891e337">HXCheby</a>(</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarHX</a>,</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarY</a>,</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarX</a>,</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">skip1</a>                                         = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">skip2</a>                                         = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">skip3</a>                                         = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span> </div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a206ad76824e002d9b62df28f4717c4bc">  182</a></span>    <a class="code hl_function" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a206ad76824e002d9b62df28f4717c4bc">HXRR</a>(</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstHX</a>,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstMX</a>,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span> </div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AtomicCenteredNonLocalOperator&lt;dataTypes::number, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a163723bc5ec24aa0c19a43227ab2a845">  191</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a163723bc5ec24aa0c19a43227ab2a845">d_ONCVnonLocalOperator</a>;</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span> </div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>    std::shared_ptr&lt;dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7ecb1b070aa89e9c5600980197653410">  194</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7ecb1b070aa89e9c5600980197653410">d_BLASWrapperPtr</a>;</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>      <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt;dataTypes::number, double, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a05d87c409173a3b71ece719fc61af721">  197</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a05d87c409173a3b71ece719fc61af721">d_basisOperationsPtr</a>;</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>      <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>                                      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;&gt;</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9dab46a52dfe205e5d9a2baccd7d604c">  202</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9dab46a52dfe205e5d9a2baccd7d604c">d_basisOperationsPtrHost</a>;</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>    std::shared_ptr&lt;dftfe::oncvClass&lt;dataTypes::number, memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d3cf9aae2649e402122b37e531da28b">  204</a></span>                                <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d3cf9aae2649e402122b37e531da28b">d_oncvClassPtr</a>;</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aacfc4151a68ecc97960a6b886f4455c5">  205</a></span>    std::shared_ptr&lt;excManager&gt; <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aacfc4151a68ecc97960a6b886f4455c5">d_excManagerPtr</a>;</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a43ca0e3cf9228f13bbf390a2ada6cdef">  206</a></span>    <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> *             <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a43ca0e3cf9228f13bbf390a2ada6cdef">d_dftParamsPtr</a>;</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span> </div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>    std::vector&lt;dftfe::utils::MemoryStorage&lt;dataTypes::number, memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ae5510d01a5211e3c6762d383798b0dd3">  209</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ae5510d01a5211e3c6762d383798b0dd3">d_cellHamiltonianMatrix</a>;</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ae7017b12b5a36ca1c4823213a7c81c0d">  211</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ae7017b12b5a36ca1c4823213a7c81c0d">d_cellHamiltonianMatrixExtPot</a>;</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span> </div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span> </div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;dataTypes::number, memorySpace&gt;</a></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0bcd66bfd28c7315620d9803540354c8">  215</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0bcd66bfd28c7315620d9803540354c8">d_cellWaveFunctionMatrixSrc</a>;</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;dataTypes::number, memorySpace&gt;</a></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac3dcf5f6f51d20b803eb646f8acaf6d5">  217</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac3dcf5f6f51d20b803eb646f8acaf6d5">d_cellWaveFunctionMatrixDst</a>;</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span> </div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>    <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#abfedea1896921b544a2e2abb797b8900">  220</a></span>                                                     <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#abfedea1896921b544a2e2abb797b8900">d_ONCVNonLocalProjectorTimesVectorBlock</a>;</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a52c00c8f942827f0ce99c59bbfec782f">  221</a></span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a> <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a52c00c8f942827f0ce99c59bbfec782f">d_VeffJxW</a>;</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#add4e153bf3faea13207b265dd5847504">  222</a></span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a> <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#add4e153bf3faea13207b265dd5847504">d_VeffExtPotJxW</a>;</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span> </div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a06eed73a165deafcd29d253fe0abb483">  225</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a06eed73a165deafcd29d253fe0abb483">d_invJacderExcWithSigmaTimesGradRhoJxW</a>;</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>    std::vector&lt;dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ad3c831b07758d00e6a951cd4ae471b89">  227</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ad3c831b07758d00e6a951cd4ae471b89">d_invJacKPointTimesJxW</a>;</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>    <span class="comment">// Constraints scaled with inverse sqrt diagonal Mass Matrix</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>    std::shared_ptr&lt;constraintInfoClass&gt;</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a26af98dbd31541edac99d8c07b3905a8">  230</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a26af98dbd31541edac99d8c07b3905a8">inverseMassVectorScaledConstraintsNoneDataInfoPtr</a>;</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>    std::shared_ptr&lt;constraintInfoClass&gt;</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac1d6f56ff4e14de77f9b9f273463f169">  232</a></span>      <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac1d6f56ff4e14de77f9b9f273463f169">inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr</a>;</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>    <span class="comment">// kPoint cartesian coordinates</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a107b1c5fd384cfc8b0ffee574c79a495">  234</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a107b1c5fd384cfc8b0ffee574c79a495">d_kPointCoordinates</a>;</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>    <span class="comment">// k point weights</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac21b6e6e5aa155a9e4573488539244b9">  236</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac21b6e6e5aa155a9e4573488539244b9">d_kPointWeights</a>;</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span> </div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a36d1332e1047956727ef4ba6fe753f9d">  238</a></span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a> <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a36d1332e1047956727ef4ba6fe753f9d">tempHamMatrixRealBlock</a>;</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3f7298b2fb596a56e02e902f8d1ad3db">  239</a></span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a> <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3f7298b2fb596a56e02e902f8d1ad3db">tempHamMatrixImagBlock</a>;</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span> </div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0c7e044595e0f70700e6849d64286800">  241</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0c7e044595e0f70700e6849d64286800">d_densityQuadratureID</a>;</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ab1dde385854ad05e1f8479c28655ca19">  242</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ab1dde385854ad05e1f8479c28655ca19">d_lpspQuadratureID</a>;</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a70b3e3b146adea376177866682bb2426">  243</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a70b3e3b146adea376177866682bb2426">d_feOrderPlusOneQuadratureID</a>;</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a6e133840ab3df9511eeb73b5191065de">  244</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>               <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a6e133840ab3df9511eeb73b5191065de">d_kPointIndex</a>;</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a175ebda9ac277c16bd9cb60dd74fe5b7">  245</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>               <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a175ebda9ac277c16bd9cb60dd74fe5b7">d_spinIndex</a>;</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a145e27bead04530cddf0c19e8c801b82">  246</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>               <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a145e27bead04530cddf0c19e8c801b82">d_HamiltonianIndex</a>;</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac9ed164dbdb8ec359093854a0179626a">  247</a></span>    <span class="keywordtype">bool</span>                       <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac9ed164dbdb8ec359093854a0179626a">d_isExternalPotCorrHamiltonianComputed</a>;</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aca83eff4e259ac395fcad67b73751563">  248</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aca83eff4e259ac395fcad67b73751563">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a6444c6669cf9a5947f4ccc53583eaa13">  249</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a6444c6669cf9a5947f4ccc53583eaa13">d_mpiCommDomain</a>;</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3ad8757d449d4f674f9816d0b8b114ad">  250</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3ad8757d449d4f674f9816d0b8b114ad">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0f6163c24043b2bd3db70e8172bac510">  251</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0f6163c24043b2bd3db70e8172bac510">this_mpi_process</a>;</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aebec324e3734ca7211537eac5ca26297">  252</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>               <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aebec324e3734ca7211537eac5ca26297">d_cellsBlockSizeHamiltonianConstruction</a>;</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a41f295b3e71afa26864b05b24e028e60">  253</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>               <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a41f295b3e71afa26864b05b24e028e60">d_cellsBlockSizeHX</a>;</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a37e7a5ecf99646dc4a341c2429fafab3">  254</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>               <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a37e7a5ecf99646dc4a341c2429fafab3">d_numVectorsInternal</a>;</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a95ddca1afae44b222b488ca804b27e61">  255</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a95ddca1afae44b222b488ca804b27e61">pcout</a>;</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span> </div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>    <span class="comment">// compute-time logger</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno"><a class="line" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ab458c85a0b3d3bdbb433b895e52b0e0c">  258</a></span>    dealii::TimerOutput <a class="code hl_variable" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ab458c85a0b3d3bdbb433b895e52b0e0c">computing_timer</a>;</div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>  };</div>
+</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a></div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a05d87c409173a3b71ece719fc61af721"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a05d87c409173a3b71ece719fc61af721">dftfe::KohnShamHamiltonianOperator::d_basisOperationsPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, memorySpace &gt; &gt; d_basisOperationsPtr</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:197</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a06eed73a165deafcd29d253fe0abb483"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a06eed73a165deafcd29d253fe0abb483">dftfe::KohnShamHamiltonianOperator::d_invJacderExcWithSigmaTimesGradRhoJxW</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; d_invJacderExcWithSigmaTimesGradRhoJxW</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:225</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a0bcd66bfd28c7315620d9803540354c8"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0bcd66bfd28c7315620d9803540354c8">dftfe::KohnShamHamiltonianOperator::d_cellWaveFunctionMatrixSrc</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; dataTypes::number, memorySpace &gt; d_cellWaveFunctionMatrixSrc</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:215</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a0c7e044595e0f70700e6849d64286800"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0c7e044595e0f70700e6849d64286800">dftfe::KohnShamHamiltonianOperator::d_densityQuadratureID</a></div><div class="ttdeci">const unsigned int d_densityQuadratureID</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:241</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a0d3cf9aae2649e402122b37e531da28b"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d3cf9aae2649e402122b37e531da28b">dftfe::KohnShamHamiltonianOperator::d_oncvClassPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::oncvClass&lt; dataTypes::number, memorySpace &gt; &gt; d_oncvClassPtr</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:204</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a0d6749960ffb28d97361958d864a6aa9"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d6749960ffb28d97361958d864a6aa9">dftfe::KohnShamHamiltonianOperator::getSqrtMassVector</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; &amp; getSqrtMassVector()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a0f6163c24043b2bd3db70e8172bac510"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0f6163c24043b2bd3db70e8172bac510">dftfe::KohnShamHamiltonianOperator::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:251</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a0fbe3c558527a4dff6c59d66996f0874"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0fbe3c558527a4dff6c59d66996f0874">dftfe::KohnShamHamiltonianOperator::reinitkPointSpinIndex</a></div><div class="ttdeci">void reinitkPointSpinIndex(const unsigned int kPointIndex, const unsigned int spinIndex)</div><div class="ttdoc">sets the data member to appropriate kPoint and spin Index</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a107b1c5fd384cfc8b0ffee574c79a495"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a107b1c5fd384cfc8b0ffee574c79a495">dftfe::KohnShamHamiltonianOperator::d_kPointCoordinates</a></div><div class="ttdeci">std::vector&lt; double &gt; d_kPointCoordinates</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:234</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a145e27bead04530cddf0c19e8c801b82"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a145e27bead04530cddf0c19e8c801b82">dftfe::KohnShamHamiltonianOperator::d_HamiltonianIndex</a></div><div class="ttdeci">unsigned int d_HamiltonianIndex</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:246</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a163723bc5ec24aa0c19a43227ab2a845"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a163723bc5ec24aa0c19a43227ab2a845">dftfe::KohnShamHamiltonianOperator::d_ONCVnonLocalOperator</a></div><div class="ttdeci">std::shared_ptr&lt; AtomicCenteredNonLocalOperator&lt; dataTypes::number, memorySpace &gt; &gt; d_ONCVnonLocalOperator</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:191</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a175ebda9ac277c16bd9cb60dd74fe5b7"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a175ebda9ac277c16bd9cb60dd74fe5b7">dftfe::KohnShamHamiltonianOperator::d_spinIndex</a></div><div class="ttdeci">unsigned int d_spinIndex</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:245</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a1cc721aeeb002c69fa219fde4891e337"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1cc721aeeb002c69fa219fde4891e337">dftfe::KohnShamHamiltonianOperator::HXCheby</a></div><div class="ttdeci">void HXCheby(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false, const bool skip1=false, const bool skip2=false, const bool skip3=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a1df48594f4bedf91cad0dbb46a0bfbc3"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1df48594f4bedf91cad0dbb46a0bfbc3">dftfe::KohnShamHamiltonianOperator::KohnShamHamiltonianOperator</a></div><div class="ttdeci">KohnShamHamiltonianOperator(std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; BLASWrapperPtr, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, memorySpace &gt; &gt; basisOperationsPtr, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; basisOperationsPtrHost, std::shared_ptr&lt; dftfe::oncvClass&lt; dataTypes::number, memorySpace &gt; &gt; oncvClassPtr, std::shared_ptr&lt; excManager &gt; excManagerPtr, dftParameters *dftParamsPtr, const unsigned int densityQuadratureID, const unsigned int lpspQuadratureID, const unsigned int feOrderPlusOneQuadratureID, const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a206ad76824e002d9b62df28f4717c4bc"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a206ad76824e002d9b62df28f4717c4bc">dftfe::KohnShamHamiltonianOperator::HXRR</a></div><div class="ttdeci">void HXRR(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dstHX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dstMX, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a26af98dbd31541edac99d8c07b3905a8"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a26af98dbd31541edac99d8c07b3905a8">dftfe::KohnShamHamiltonianOperator::inverseMassVectorScaledConstraintsNoneDataInfoPtr</a></div><div class="ttdeci">std::shared_ptr&lt; constraintInfoClass &gt; inverseMassVectorScaledConstraintsNoneDataInfoPtr</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:230</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a36d1332e1047956727ef4ba6fe753f9d"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a36d1332e1047956727ef4ba6fe753f9d">dftfe::KohnShamHamiltonianOperator::tempHamMatrixRealBlock</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; tempHamMatrixRealBlock</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:238</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a37e7a5ecf99646dc4a341c2429fafab3"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a37e7a5ecf99646dc4a341c2429fafab3">dftfe::KohnShamHamiltonianOperator::d_numVectorsInternal</a></div><div class="ttdeci">unsigned int d_numVectorsInternal</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:254</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a3ad8757d449d4f674f9816d0b8b114ad"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3ad8757d449d4f674f9816d0b8b114ad">dftfe::KohnShamHamiltonianOperator::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:250</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a3f7298b2fb596a56e02e902f8d1ad3db"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3f7298b2fb596a56e02e902f8d1ad3db">dftfe::KohnShamHamiltonianOperator::tempHamMatrixImagBlock</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; tempHamMatrixImagBlock</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:239</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a41f295b3e71afa26864b05b24e028e60"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a41f295b3e71afa26864b05b24e028e60">dftfe::KohnShamHamiltonianOperator::d_cellsBlockSizeHX</a></div><div class="ttdeci">unsigned int d_cellsBlockSizeHX</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:253</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a43ca0e3cf9228f13bbf390a2ada6cdef"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a43ca0e3cf9228f13bbf390a2ada6cdef">dftfe::KohnShamHamiltonianOperator::d_dftParamsPtr</a></div><div class="ttdeci">dftParameters * d_dftParamsPtr</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:206</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a46173d1e757bbeb61d1e238dd202fd8b"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a46173d1e757bbeb61d1e238dd202fd8b">dftfe::KohnShamHamiltonianOperator::init</a></div><div class="ttdeci">void init(const std::vector&lt; double &gt; &amp;kPointCoordinates, const std::vector&lt; double &gt; &amp;kPointWeights)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a52c00c8f942827f0ce99c59bbfec782f"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a52c00c8f942827f0ce99c59bbfec782f">dftfe::KohnShamHamiltonianOperator::d_VeffJxW</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; d_VeffJxW</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:221</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a60e16f6dfe75a0d09e86d9b1a2548c17"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a60e16f6dfe75a0d09e86d9b1a2548c17">dftfe::KohnShamHamiltonianOperator::computeCellHamiltonianMatrixExtPotContribution</a></div><div class="ttdeci">void computeCellHamiltonianMatrixExtPotContribution()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a6444c6669cf9a5947f4ccc53583eaa13"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a6444c6669cf9a5947f4ccc53583eaa13">dftfe::KohnShamHamiltonianOperator::d_mpiCommDomain</a></div><div class="ttdeci">const MPI_Comm d_mpiCommDomain</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:249</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a65903ad4f66834bfb8a67f99707279f2"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a65903ad4f66834bfb8a67f99707279f2">dftfe::KohnShamHamiltonianOperator::computeCellHamiltonianMatrix</a></div><div class="ttdeci">void computeCellHamiltonianMatrix(const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a6e133840ab3df9511eeb73b5191065de"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a6e133840ab3df9511eeb73b5191065de">dftfe::KohnShamHamiltonianOperator::d_kPointIndex</a></div><div class="ttdeci">unsigned int d_kPointIndex</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:244</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a70b3e3b146adea376177866682bb2426"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a70b3e3b146adea376177866682bb2426">dftfe::KohnShamHamiltonianOperator::d_feOrderPlusOneQuadratureID</a></div><div class="ttdeci">const unsigned int d_feOrderPlusOneQuadratureID</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:243</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a7ecb1b070aa89e9c5600980197653410"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7ecb1b070aa89e9c5600980197653410">dftfe::KohnShamHamiltonianOperator::d_BLASWrapperPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; d_BLASWrapperPtr</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:194</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a7edbb384a976347ff0ae928a5adf947e"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7edbb384a976347ff0ae928a5adf947e">dftfe::KohnShamHamiltonianOperator::getOverloadedConstraintMatrixHost</a></div><div class="ttdeci">dftUtils::constraintMatrixInfo * getOverloadedConstraintMatrixHost() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a8384aba434a02f5ad9f3214448ffb6eb"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8384aba434a02f5ad9f3214448ffb6eb">dftfe::KohnShamHamiltonianOperator::HX</a></div><div class="ttdeci">void HX(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a882c8711bcd25886854c9b3edf4dac21"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a882c8711bcd25886854c9b3edf4dac21">dftfe::KohnShamHamiltonianOperator::computeVEffExternalPotCorr</a></div><div class="ttdeci">void computeVEffExternalPotCorr(const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;externalPotCorrValues)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a8f714b841381b2ee941bc2340e148855"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8f714b841381b2ee941bc2340e148855">dftfe::KohnShamHamiltonianOperator::getOverloadedConstraintMatrix</a></div><div class="ttdeci">constraintInfoClass * getOverloadedConstraintMatrix() const</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:80</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a9188e221451eac13c160b1c51daf5bc9"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9188e221451eac13c160b1c51daf5bc9">dftfe::KohnShamHamiltonianOperator::reinitNumberWavefunctions</a></div><div class="ttdeci">void reinitNumberWavefunctions(const unsigned int numWfc)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a95ddca1afae44b222b488ca804b27e61"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a95ddca1afae44b222b488ca804b27e61">dftfe::KohnShamHamiltonianOperator::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:255</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_a9dab46a52dfe205e5d9a2baccd7d604c"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9dab46a52dfe205e5d9a2baccd7d604c">dftfe::KohnShamHamiltonianOperator::d_basisOperationsPtrHost</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_basisOperationsPtrHost</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:202</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_aaac572173e5012b84c322672b5b7b022"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aaac572173e5012b84c322672b5b7b022">dftfe::KohnShamHamiltonianOperator::getInverseSqrtMassVector</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; &amp; getInverseSqrtMassVector()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_aacfc4151a68ecc97960a6b886f4455c5"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aacfc4151a68ecc97960a6b886f4455c5">dftfe::KohnShamHamiltonianOperator::d_excManagerPtr</a></div><div class="ttdeci">std::shared_ptr&lt; excManager &gt; d_excManagerPtr</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:205</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_aae03af07f6451f3f7939d20e3e74911b"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aae03af07f6451f3f7939d20e3e74911b">dftfe::KohnShamHamiltonianOperator::computeVEffPrime</a></div><div class="ttdeci">void computeVEffPrime(const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoPrimeValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoPrimeValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;phiPrimeValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const unsigned int spinIndex)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ab1dde385854ad05e1f8479c28655ca19"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ab1dde385854ad05e1f8479c28655ca19">dftfe::KohnShamHamiltonianOperator::d_lpspQuadratureID</a></div><div class="ttdeci">const unsigned int d_lpspQuadratureID</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:242</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ab458c85a0b3d3bdbb433b895e52b0e0c"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ab458c85a0b3d3bdbb433b895e52b0e0c">dftfe::KohnShamHamiltonianOperator::computing_timer</a></div><div class="ttdeci">dealii::TimerOutput computing_timer</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:258</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_abfedea1896921b544a2e2abb797b8900"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#abfedea1896921b544a2e2abb797b8900">dftfe::KohnShamHamiltonianOperator::d_ONCVNonLocalProjectorTimesVectorBlock</a></div><div class="ttdeci">dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; d_ONCVNonLocalProjectorTimesVectorBlock</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:220</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ac1d6f56ff4e14de77f9b9f273463f169"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac1d6f56ff4e14de77f9b9f273463f169">dftfe::KohnShamHamiltonianOperator::inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr</a></div><div class="ttdeci">std::shared_ptr&lt; constraintInfoClass &gt; inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:232</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ac21b6e6e5aa155a9e4573488539244b9"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac21b6e6e5aa155a9e4573488539244b9">dftfe::KohnShamHamiltonianOperator::d_kPointWeights</a></div><div class="ttdeci">std::vector&lt; double &gt; d_kPointWeights</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:236</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ac3dcf5f6f51d20b803eb646f8acaf6d5"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac3dcf5f6f51d20b803eb646f8acaf6d5">dftfe::KohnShamHamiltonianOperator::d_cellWaveFunctionMatrixDst</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; dataTypes::number, memorySpace &gt; d_cellWaveFunctionMatrixDst</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:217</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ac9ed164dbdb8ec359093854a0179626a"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac9ed164dbdb8ec359093854a0179626a">dftfe::KohnShamHamiltonianOperator::d_isExternalPotCorrHamiltonianComputed</a></div><div class="ttdeci">bool d_isExternalPotCorrHamiltonianComputed</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:247</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_aca83eff4e259ac395fcad67b73751563"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aca83eff4e259ac395fcad67b73751563">dftfe::KohnShamHamiltonianOperator::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:248</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ad2af084a460515f3615ec6a61a3f2273"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ad2af084a460515f3615ec6a61a3f2273">dftfe::KohnShamHamiltonianOperator::computeVEff</a></div><div class="ttdeci">void computeVEff(const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;phiValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const unsigned int spinIndex=0)</div><div class="ttdoc">Computes effective potential involving exchange-correlation functionals.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ad3c831b07758d00e6a951cd4ae471b89"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ad3c831b07758d00e6a951cd4ae471b89">dftfe::KohnShamHamiltonianOperator::d_invJacKPointTimesJxW</a></div><div class="ttdeci">std::vector&lt; dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; &gt; d_invJacKPointTimesJxW</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:227</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_add4e153bf3faea13207b265dd5847504"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#add4e153bf3faea13207b265dd5847504">dftfe::KohnShamHamiltonianOperator::d_VeffExtPotJxW</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; d_VeffExtPotJxW</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:222</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ae5510d01a5211e3c6762d383798b0dd3"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ae5510d01a5211e3c6762d383798b0dd3">dftfe::KohnShamHamiltonianOperator::d_cellHamiltonianMatrix</a></div><div class="ttdeci">std::vector&lt; dftfe::utils::MemoryStorage&lt; dataTypes::number, memorySpace &gt; &gt; d_cellHamiltonianMatrix</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:209</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_ae7017b12b5a36ca1c4823213a7c81c0d"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ae7017b12b5a36ca1c4823213a7c81c0d">dftfe::KohnShamHamiltonianOperator::d_cellHamiltonianMatrixExtPot</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; d_cellHamiltonianMatrixExtPot</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:211</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_aebec324e3734ca7211537eac5ca26297"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aebec324e3734ca7211537eac5ca26297">dftfe::KohnShamHamiltonianOperator::d_cellsBlockSizeHamiltonianConstruction</a></div><div class="ttdeci">unsigned int d_cellsBlockSizeHamiltonianConstruction</div><div class="ttdef"><b>Definition</b> KohnShamHamiltonianOperator.h:252</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_aedfdf03e94c426b9c20d028d027a92a2"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aedfdf03e94c426b9c20d028d027a92a2">dftfe::KohnShamHamiltonianOperator::getMPICommunicatorDomain</a></div><div class="ttdeci">const MPI_Comm &amp; getMPICommunicatorDomain()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_af2a722bb5785ef1bd7a589858d62c3e3"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#af2a722bb5785ef1bd7a589858d62c3e3">dftfe::KohnShamHamiltonianOperator::getScratchFEMultivector</a></div><div class="ttdeci">dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp; getScratchFEMultivector(const unsigned int numVectors, const unsigned int index)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_kohn_sham_hamiltonian_operator_html_afdbddb11a3ace28ad6952fad4079e0e4"><div class="ttname"><a href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#afdbddb11a3ace28ad6952fad4079e0e4">dftfe::KohnShamHamiltonianOperator::resetExtPotHamFlag</a></div><div class="ttdeci">void resetExtPotHamFlag()</div></div>
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+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></div><div class="ttdoc">Overloads dealii's distribute and distribute_local_to_global functions associated with constraints cl...</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a></div><div class="ttdoc">An class template to encapsulate a MultiVector. A MultiVector is a collection of  vectors belonging t...</div><div class="ttdef"><b>Definition</b> MultiVector.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
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+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
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+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="non_linear_solver_8h_source.html">nonLinearSolver.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="linear_algebra_operations_8h_source.html">linearAlgebraOperations.h</a>&quot;</code><br />
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+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Class implementing LBFGS optimzation method.  <a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#details">More...</a><br /></td></tr>
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+<a href="_l_b_f_g_s_non_linear_solver_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef LBFGSNonLinearSolver_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define LBFGSNonLinearSolver_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="non_linear_solver_8h.html">nonLinearSolver.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="linear_algebra_operations_8h.html">linearAlgebraOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @brief Class implementing LBFGS optimzation method.</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @author Nikhil Kodali</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00031" data-start="{" data-end="};">
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">   31</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">LBFGSNonLinearSolver</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     * @param usePreconditioner Boolean parameter specifying whether or not to use the preconditioner.</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @param maxUpdate Maximum allowed step length in any direction.</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * @param maxNumberIterations Maximum number of iterations.</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     * @param maxNumPastSteps Number of previous steps stored by the LBFGS solver.</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @param debugLevel Debug output level:</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     *                   0 - no debug output</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     *                   1 - limited debug output</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     *                   2 - all debug output.</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param mpi_comm_parent The mpi communicator used.</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a95795c23b5180958e2147849442de2ac">   47</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a95795c23b5180958e2147849442de2ac">LBFGSNonLinearSolver</a>(</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>         usePreconditioner,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">maxUpdate</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">const</span> <span class="keywordtype">int</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">maxNumPastSteps</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isCurvatureOnlyLineSearchStoppingCondition</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment"></span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * @brief Destructor.</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#adbf97527c3394b91e07ad0012376f4ab">   59</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#adbf97527c3394b91e07ad0012376f4ab">~LBFGSNonLinearSolver</a>();</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment"></span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * @brief Solve non-linear problem using LBFGS method.</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * @param problem[in] nonlinearSolverProblem object.</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @param checkpointFileName[in] if string is non-empty, creates checkpoint file</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     * named checkpointFileName for every nonlinear iteration. If restart is set</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * to true, checkpointFileName must match the name of the checkpoint file.</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * Empty string will throw an error.</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * @param restart[in] boolean specifying whether this is a restart solve using the checkpoint file</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * specified by checkpointFileName.</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * @return Return value indicating success or failure.</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>    <a class="code hl_enumeration" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">nonLinearSolver::ReturnValueType</a></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afad3f1e3e7313d118fc1d2a124b2e10f">   74</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afad3f1e3e7313d118fc1d2a124b2e10f">solve</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>          <span class="keyword">const</span> std::string       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">checkpointFileName</a> = <span class="stringliteral">&quot;&quot;</span>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>              restart            = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment"></span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * @brief Create checkpoint file for current state of the LBFGS solver.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a35ce4645d180db0f1df68f38b8656bae">   85</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a35ce4645d180db0f1df68f38b8656bae">save</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">checkpointFileName</a>);</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span> </div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * @brief Initialize preconditioner.</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a3c41f3e300ce422a08a0d9ba26b1b716">   93</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a3c41f3e300ce422a08a0d9ba26b1b716">initializePreconditioner</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>);</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment"></span> </div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * @brief Scale preconditioner.</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa2573093fc0b5b767e2163821b9fa76f">   99</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa2573093fc0b5b767e2163821b9fa76f">scalePreconditioner</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>);</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment"></span> </div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * @brief Compute Hessian inverse times vector.</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad38d152f3b493423b7a643ba80232311">  105</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad38d152f3b493423b7a643ba80232311">computeHx</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Hx</a>);</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment"></span> </div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     * @brief Compute LBFGS step.</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a5d2d2d2e0b9e9e86063ccaf9d812c29d">  111</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a5d2d2d2e0b9e9e86063ccaf9d812c29d">computeStep</a>();</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment"></span> </div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * @brief Compute Update Vector.</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a4a4c929d27e3f9a31a057f3264c8ed92">  117</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a4a4c929d27e3f9a31a057f3264c8ed92">computeUpdateStep</a>();</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment"></span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * @brief Update the stored history, damped LBFGS.</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a2c934cdf608b9ddb6be3a6cacc9c61bf">  123</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a2c934cdf608b9ddb6be3a6cacc9c61bf">updateHistory</a>();</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment"></span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     * @brief Test if the step satisfies strong Wolfe conditions.</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae780b063ee580cad94cda91b626f3769">  129</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae780b063ee580cad94cda91b626f3769">checkWolfe</a>();</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment"></span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">     * @brief Compute scaling factor for the step.</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a0dcf24f75956fc467c1788d40969d73e">  135</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a0dcf24f75956fc467c1788d40969d73e">computeStepScale</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>);</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment"></span> </div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     * @brief Update solution x -&gt; x + step.</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">     * @param step update step vector.</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">     * @param problem nonlinearSolverProblem object.</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">     * @return bool true if valid update and false if increment bound exceeded</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#add50753c3cdc48bd5142d2130d1e109c">  147</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#add50753c3cdc48bd5142d2130d1e109c">updateSolution</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">step</a>,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>                   <a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>);</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment"></span> </div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">     * @brief Load LBFGS solver state from checkpoint file.</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a42c8eee573df2a9b4fe1e09a5c3d9bc1">  155</a></span>    <a class="code hl_function" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a42c8eee573df2a9b4fe1e09a5c3d9bc1">load</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">checkpointFileName</a>);</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment"></span> </div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">    /// storage for the value and gradient of the nonlinear problem in the</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">    /// current bfgs step</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7c5d486398e0716ca74522b1816f5030">  159</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7c5d486398e0716ca74522b1816f5030">d_gradient</a>, <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7653727506a511f6bcf888ce9ecd2b2d">d_value</a>;</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment"></span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">    /// storage for the value and gradient of the nonlinear problem evaluated at</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">    /// the end of the current bfgs step</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a53ac5521d92033613d74fdbb05e5067b">  163</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a53ac5521d92033613d74fdbb05e5067b">d_gradientNew</a>, <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae16e3f4dd91ea1b7ecf0027e24ddc320">d_valueNew</a>;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment"></span> </div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">    /// storage for the step taken in last BFGS step, step computed in the</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">    /// corrent BFGS step and the update vector computed in the current bfgs</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">    /// step.</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad25a41d776938c48eeafe49b4d7b8aad">  168</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad25a41d776938c48eeafe49b4d7b8aad">d_deltaX</a>, <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad5c7a1ec51f97c3164dc7f1ea7339142">d_deltaXNew</a>, <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a6535dfb4907295a2eb01f47c5f2adc5c">d_updateVector</a>;</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment"></span> </div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">    /// storage for the preconditioner.</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a1982c49104564b0e9a19e9dd8d012738">  171</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a1982c49104564b0e9a19e9dd8d012738">d_preconditioner</a>;</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment"></span> </div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">    /// storage for number of unknowns to be solved for in the nonlinear</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">    /// problem.</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa6533d0ce835610dfc32d4ae1289d19f">  175</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa6533d0ce835610dfc32d4ae1289d19f">d_numberUnknowns</a>;</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment"></span> </div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">    /// storage for current bfgs iteration count.</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#acc7dfc313f4fddb4d4dcf7d2f0588f43">  178</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#acc7dfc313f4fddb4d4dcf7d2f0588f43">d_iter</a>;</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment"></span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">    /// storage for history.</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ac5763a4074a9390bae5e8fd693c90d88">  181</a></span><span class="comment"></span>    std::deque&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ac5763a4074a9390bae5e8fd693c90d88">d_deltaGq</a>, <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aef7b4034dff2b96fcfc83c015f51b833">d_deltaXq</a>;</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afaa2425eac3fc483dadec8ad14aa1a2a">  182</a></span>    std::deque&lt;double&gt;              <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afaa2425eac3fc483dadec8ad14aa1a2a">d_rhoq</a>;</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment"></span> </div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment">    /// storage for the maximum number of past steps to be stored.</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#abe1666323dc47f7572ae3aba1bc7529a">  185</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#abe1666323dc47f7572ae3aba1bc7529a">d_maxNumPastSteps</a>;</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment"></span> </div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">    /// storage for the number of past steps currently stored.</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a9a7e524c7194c300fcfb6ad01ea9210d">  188</a></span><span class="comment"></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a9a7e524c7194c300fcfb6ad01ea9210d">d_numPastSteps</a>;</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment"></span> </div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">    /// storage for inf norm of the update step.</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a68416410054d92217fb2cf5ddbdd2bea">  191</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a68416410054d92217fb2cf5ddbdd2bea">d_normDeltaXnew</a>;</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment"></span> </div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">    /// storage for the maximum allowed step length.</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afce586958619c458c9ee1eaa1f6ca9b1">  194</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afce586958619c458c9ee1eaa1f6ca9b1">d_maxStepLength</a>;</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment"></span> </div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">    /// storage for backtracking line search parameter.</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7a204d605305c382ddf991f97b992762">  197</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7a204d605305c382ddf991f97b992762">d_alpha</a>;</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment"></span> </div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">    /// boolean parameter for step accepteance and Wolfe conditions.</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad67dd840c2d267be02678357bd7b5d8a">  200</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad67dd840c2d267be02678357bd7b5d8a">d_stepAccepted</a>, <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#af549a80c4893b0e634dcfdc84e332b25">d_wolfeCurvature</a>, <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a152d6cc6ab8d3cc19a95a724645f9ee2">d_wolfeSufficientDec</a>,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7d363249f0c714ecdbb1829971b4793c">  201</a></span>      <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7d363249f0c714ecdbb1829971b4793c">d_wolfeSatisfied</a>;</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment"></span> </div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">    /// flag for using the preconditioner</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a98091d73833af0408398ba20eb94d1c5">  204</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a98091d73833af0408398ba20eb94d1c5">d_usePreconditioner</a>;</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span> </div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae9b00b28be777d9fffde48d9747f7dd3">  206</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a5b3cfa36ce43b24ceffe1048d6ed77a7">d_useSingleAtomSolutionsInitialGuess</a>, <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae9b00b28be777d9fffde48d9747f7dd3">d_noHistory</a>;</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span> </div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad74170653511af8302966b8a157f443f">  209</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad74170653511af8302966b8a157f443f">d_isCurvatureOnlyLineSearchStoppingCondition</a>;</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span> </div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span> </div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span> </div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>    <span class="comment">// parallel objects</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afffe0fc3ebaaabbdce739cf5efb17246">  214</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>                   <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afffe0fc3ebaaabbdce739cf5efb17246">mpi_communicator</a>;</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno"><a class="line" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a434fe3f057b9589cb5b2fb5387e877b1">  215</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a434fe3f057b9589cb5b2fb5387e877b1">pcout</a>;</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>  };</div>
+</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span> </div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="preprocessor">#endif </span><span class="comment">// BFGSNonLinearSolver_h</span></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></div><div class="ttdoc">Class implementing LBFGS optimzation method.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:32</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a0dcf24f75956fc467c1788d40969d73e"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a0dcf24f75956fc467c1788d40969d73e">dftfe::LBFGSNonLinearSolver::computeStepScale</a></div><div class="ttdeci">void computeStepScale(nonlinearSolverProblem &amp;problem)</div><div class="ttdoc">Compute scaling factor for the step.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a152d6cc6ab8d3cc19a95a724645f9ee2"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a152d6cc6ab8d3cc19a95a724645f9ee2">dftfe::LBFGSNonLinearSolver::d_wolfeSufficientDec</a></div><div class="ttdeci">bool d_wolfeSufficientDec</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:200</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a1982c49104564b0e9a19e9dd8d012738"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a1982c49104564b0e9a19e9dd8d012738">dftfe::LBFGSNonLinearSolver::d_preconditioner</a></div><div class="ttdeci">std::vector&lt; double &gt; d_preconditioner</div><div class="ttdoc">storage for the preconditioner.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:171</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a2c934cdf608b9ddb6be3a6cacc9c61bf"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a2c934cdf608b9ddb6be3a6cacc9c61bf">dftfe::LBFGSNonLinearSolver::updateHistory</a></div><div class="ttdeci">void updateHistory()</div><div class="ttdoc">Update the stored history, damped LBFGS.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a35ce4645d180db0f1df68f38b8656bae"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a35ce4645d180db0f1df68f38b8656bae">dftfe::LBFGSNonLinearSolver::save</a></div><div class="ttdeci">void save(const std::string &amp;checkpointFileName)</div><div class="ttdoc">Create checkpoint file for current state of the LBFGS solver.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a3c41f3e300ce422a08a0d9ba26b1b716"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a3c41f3e300ce422a08a0d9ba26b1b716">dftfe::LBFGSNonLinearSolver::initializePreconditioner</a></div><div class="ttdeci">void initializePreconditioner(nonlinearSolverProblem &amp;problem)</div><div class="ttdoc">Initialize preconditioner.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a42c8eee573df2a9b4fe1e09a5c3d9bc1"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a42c8eee573df2a9b4fe1e09a5c3d9bc1">dftfe::LBFGSNonLinearSolver::load</a></div><div class="ttdeci">void load(const std::string &amp;checkpointFileName)</div><div class="ttdoc">Load LBFGS solver state from checkpoint file.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a434fe3f057b9589cb5b2fb5387e877b1"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a434fe3f057b9589cb5b2fb5387e877b1">dftfe::LBFGSNonLinearSolver::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:215</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a4a4c929d27e3f9a31a057f3264c8ed92"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a4a4c929d27e3f9a31a057f3264c8ed92">dftfe::LBFGSNonLinearSolver::computeUpdateStep</a></div><div class="ttdeci">void computeUpdateStep()</div><div class="ttdoc">Compute Update Vector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a53ac5521d92033613d74fdbb05e5067b"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a53ac5521d92033613d74fdbb05e5067b">dftfe::LBFGSNonLinearSolver::d_gradientNew</a></div><div class="ttdeci">std::vector&lt; double &gt; d_gradientNew</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a5b3cfa36ce43b24ceffe1048d6ed77a7"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a5b3cfa36ce43b24ceffe1048d6ed77a7">dftfe::LBFGSNonLinearSolver::d_useSingleAtomSolutionsInitialGuess</a></div><div class="ttdeci">bool d_useSingleAtomSolutionsInitialGuess</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:206</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a5d2d2d2e0b9e9e86063ccaf9d812c29d"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a5d2d2d2e0b9e9e86063ccaf9d812c29d">dftfe::LBFGSNonLinearSolver::computeStep</a></div><div class="ttdeci">void computeStep()</div><div class="ttdoc">Compute LBFGS step.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a6535dfb4907295a2eb01f47c5f2adc5c"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a6535dfb4907295a2eb01f47c5f2adc5c">dftfe::LBFGSNonLinearSolver::d_updateVector</a></div><div class="ttdeci">std::vector&lt; double &gt; d_updateVector</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:168</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a68416410054d92217fb2cf5ddbdd2bea"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a68416410054d92217fb2cf5ddbdd2bea">dftfe::LBFGSNonLinearSolver::d_normDeltaXnew</a></div><div class="ttdeci">double d_normDeltaXnew</div><div class="ttdoc">storage for inf norm of the update step.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:191</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a7653727506a511f6bcf888ce9ecd2b2d"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7653727506a511f6bcf888ce9ecd2b2d">dftfe::LBFGSNonLinearSolver::d_value</a></div><div class="ttdeci">std::vector&lt; double &gt; d_value</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:159</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a7a204d605305c382ddf991f97b992762"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7a204d605305c382ddf991f97b992762">dftfe::LBFGSNonLinearSolver::d_alpha</a></div><div class="ttdeci">double d_alpha</div><div class="ttdoc">storage for backtracking line search parameter.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:197</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a7c5d486398e0716ca74522b1816f5030"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7c5d486398e0716ca74522b1816f5030">dftfe::LBFGSNonLinearSolver::d_gradient</a></div><div class="ttdeci">std::vector&lt; double &gt; d_gradient</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:159</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a7d363249f0c714ecdbb1829971b4793c"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7d363249f0c714ecdbb1829971b4793c">dftfe::LBFGSNonLinearSolver::d_wolfeSatisfied</a></div><div class="ttdeci">bool d_wolfeSatisfied</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:201</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a95795c23b5180958e2147849442de2ac"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a95795c23b5180958e2147849442de2ac">dftfe::LBFGSNonLinearSolver::LBFGSNonLinearSolver</a></div><div class="ttdeci">LBFGSNonLinearSolver(const bool usePreconditioner, const double maxUpdate, const unsigned int maxNumberIterations, const int maxNumPastSteps, const unsigned int debugLevel, const MPI_Comm &amp;mpi_comm_parent, const bool isCurvatureOnlyLineSearchStoppingCondition=false)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a98091d73833af0408398ba20eb94d1c5"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a98091d73833af0408398ba20eb94d1c5">dftfe::LBFGSNonLinearSolver::d_usePreconditioner</a></div><div class="ttdeci">const bool d_usePreconditioner</div><div class="ttdoc">flag for using the preconditioner</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:204</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_a9a7e524c7194c300fcfb6ad01ea9210d"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a9a7e524c7194c300fcfb6ad01ea9210d">dftfe::LBFGSNonLinearSolver::d_numPastSteps</a></div><div class="ttdeci">int d_numPastSteps</div><div class="ttdoc">storage for the number of past steps currently stored.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:188</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_aa2573093fc0b5b767e2163821b9fa76f"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa2573093fc0b5b767e2163821b9fa76f">dftfe::LBFGSNonLinearSolver::scalePreconditioner</a></div><div class="ttdeci">void scalePreconditioner(nonlinearSolverProblem &amp;problem)</div><div class="ttdoc">Scale preconditioner.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_aa6533d0ce835610dfc32d4ae1289d19f"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa6533d0ce835610dfc32d4ae1289d19f">dftfe::LBFGSNonLinearSolver::d_numberUnknowns</a></div><div class="ttdeci">unsigned int d_numberUnknowns</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:175</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_abe1666323dc47f7572ae3aba1bc7529a"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#abe1666323dc47f7572ae3aba1bc7529a">dftfe::LBFGSNonLinearSolver::d_maxNumPastSteps</a></div><div class="ttdeci">const int d_maxNumPastSteps</div><div class="ttdoc">storage for the maximum number of past steps to be stored.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:185</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_ac5763a4074a9390bae5e8fd693c90d88"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ac5763a4074a9390bae5e8fd693c90d88">dftfe::LBFGSNonLinearSolver::d_deltaGq</a></div><div class="ttdeci">std::deque&lt; std::vector&lt; double &gt; &gt; d_deltaGq</div><div class="ttdoc">storage for history.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:181</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_acc7dfc313f4fddb4d4dcf7d2f0588f43"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#acc7dfc313f4fddb4d4dcf7d2f0588f43">dftfe::LBFGSNonLinearSolver::d_iter</a></div><div class="ttdeci">unsigned int d_iter</div><div class="ttdoc">storage for current bfgs iteration count.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:178</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_ad25a41d776938c48eeafe49b4d7b8aad"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad25a41d776938c48eeafe49b4d7b8aad">dftfe::LBFGSNonLinearSolver::d_deltaX</a></div><div class="ttdeci">std::vector&lt; double &gt; d_deltaX</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:168</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_ad38d152f3b493423b7a643ba80232311"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad38d152f3b493423b7a643ba80232311">dftfe::LBFGSNonLinearSolver::computeHx</a></div><div class="ttdeci">void computeHx(std::vector&lt; double &gt; &amp;Hx)</div><div class="ttdoc">Compute Hessian inverse times vector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_ad5c7a1ec51f97c3164dc7f1ea7339142"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad5c7a1ec51f97c3164dc7f1ea7339142">dftfe::LBFGSNonLinearSolver::d_deltaXNew</a></div><div class="ttdeci">std::vector&lt; double &gt; d_deltaXNew</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:168</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_ad67dd840c2d267be02678357bd7b5d8a"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad67dd840c2d267be02678357bd7b5d8a">dftfe::LBFGSNonLinearSolver::d_stepAccepted</a></div><div class="ttdeci">bool d_stepAccepted</div><div class="ttdoc">boolean parameter for step accepteance and Wolfe conditions.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:200</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_ad74170653511af8302966b8a157f443f"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad74170653511af8302966b8a157f443f">dftfe::LBFGSNonLinearSolver::d_isCurvatureOnlyLineSearchStoppingCondition</a></div><div class="ttdeci">bool d_isCurvatureOnlyLineSearchStoppingCondition</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:209</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_adbf97527c3394b91e07ad0012376f4ab"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#adbf97527c3394b91e07ad0012376f4ab">dftfe::LBFGSNonLinearSolver::~LBFGSNonLinearSolver</a></div><div class="ttdeci">~LBFGSNonLinearSolver()</div><div class="ttdoc">Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_add50753c3cdc48bd5142d2130d1e109c"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#add50753c3cdc48bd5142d2130d1e109c">dftfe::LBFGSNonLinearSolver::updateSolution</a></div><div class="ttdeci">bool updateSolution(const std::vector&lt; double &gt; &amp;step, nonlinearSolverProblem &amp;problem)</div><div class="ttdoc">Update solution x -&gt; x + step.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_ae16e3f4dd91ea1b7ecf0027e24ddc320"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae16e3f4dd91ea1b7ecf0027e24ddc320">dftfe::LBFGSNonLinearSolver::d_valueNew</a></div><div class="ttdeci">std::vector&lt; double &gt; d_valueNew</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_ae780b063ee580cad94cda91b626f3769"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae780b063ee580cad94cda91b626f3769">dftfe::LBFGSNonLinearSolver::checkWolfe</a></div><div class="ttdeci">void checkWolfe()</div><div class="ttdoc">Test if the step satisfies strong Wolfe conditions.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_ae9b00b28be777d9fffde48d9747f7dd3"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae9b00b28be777d9fffde48d9747f7dd3">dftfe::LBFGSNonLinearSolver::d_noHistory</a></div><div class="ttdeci">bool d_noHistory</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:206</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_aef7b4034dff2b96fcfc83c015f51b833"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aef7b4034dff2b96fcfc83c015f51b833">dftfe::LBFGSNonLinearSolver::d_deltaXq</a></div><div class="ttdeci">std::deque&lt; std::vector&lt; double &gt; &gt; d_deltaXq</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:181</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_af549a80c4893b0e634dcfdc84e332b25"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#af549a80c4893b0e634dcfdc84e332b25">dftfe::LBFGSNonLinearSolver::d_wolfeCurvature</a></div><div class="ttdeci">bool d_wolfeCurvature</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:200</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_afaa2425eac3fc483dadec8ad14aa1a2a"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afaa2425eac3fc483dadec8ad14aa1a2a">dftfe::LBFGSNonLinearSolver::d_rhoq</a></div><div class="ttdeci">std::deque&lt; double &gt; d_rhoq</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:182</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_afad3f1e3e7313d118fc1d2a124b2e10f"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afad3f1e3e7313d118fc1d2a124b2e10f">dftfe::LBFGSNonLinearSolver::solve</a></div><div class="ttdeci">nonLinearSolver::ReturnValueType solve(nonlinearSolverProblem &amp;problem, const std::string checkpointFileName=&quot;&quot;, const bool restart=false)</div><div class="ttdoc">Solve non-linear problem using LBFGS method.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_afce586958619c458c9ee1eaa1f6ca9b1"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afce586958619c458c9ee1eaa1f6ca9b1">dftfe::LBFGSNonLinearSolver::d_maxStepLength</a></div><div class="ttdeci">double d_maxStepLength</div><div class="ttdoc">storage for the maximum allowed step length.</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:194</div></div>
+<div class="ttc" id="aclassdftfe_1_1_l_b_f_g_s_non_linear_solver_html_afffe0fc3ebaaabbdce739cf5efb17246"><div class="ttname"><a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afffe0fc3ebaaabbdce739cf5efb17246">dftfe::LBFGSNonLinearSolver::mpi_communicator</a></div><div class="ttdeci">MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> LBFGSNonLinearSolver.h:214</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></div><div class="ttdoc">Base class for non-linear algebraic solver.</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae0e20e973c1797bd9ea9d06fb2aff9e7"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">dftfe::nonLinearSolver::ReturnValueType</a></div><div class="ttdeci">ReturnValueType</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></div><div class="ttdoc">Abstract class for solver functions.</div><div class="ttdef"><b>Definition</b> nonlinearSolverProblem.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="alinear_algebra_operations_8h_html"><div class="ttname"><a href="linear_algebra_operations_8h.html">linearAlgebraOperations.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anon_linear_solver_8h_html"><div class="ttname"><a href="non_linear_solver_8h.html">nonLinearSolver.h</a></div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
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+  <div class="headertitle"><div class="title">MDIEngine.h File Reference</div></div>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
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+  <div class="headertitle"><div class="title">MDIEngine.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_m_d_i_engine_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#if defined(DFTFE_WITH_MDI)</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#  ifndef dftfeMDIEngine_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#    define dftfeMDIEngine_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#    include &quot;<a class="code" href="dftfe_wrapper_8h.html">dftfeWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    include &lt;mdi.h&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &lt;string&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @brief MDIEngine interface class for dftfe</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">class </span>MDIEngine</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @brief constructor</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    MDIEngine(MPI_Comm &amp;dftfeMPIComm, <span class="keywordtype">int</span> argc, <span class="keywordtype">char</span> *argv[]);</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    execute_command(<span class="keyword">const</span> <span class="keywordtype">char</span> *command, MDI_Comm &amp;mdicomm);</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    engine_node(<span class="keyword">const</span> <span class="keywordtype">char</span> *node);</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span> </div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">    /// 1 for proc 0, otherwise 0</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment"></span>    <span class="keywordtype">int</span> d_root;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment"></span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">    /// MDI communicator</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment"></span>    MDI_Comm d_mdicomm;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment"></span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">    /// MDI communicator</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment"></span>    MPI_Comm d_dftfeMPIComm;</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment"></span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">    /// DFT-FE object</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment"></span>    dftfeWrapper d_dftfeWrapper;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <span class="comment">// state of MDI engine</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment"></span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">    /// which mode engine is in ()</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment"></span>    <span class="keywordtype">int</span> d_mode;<span class="comment"></span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">    /// current MDI command being processed</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment"></span>    <span class="keywordtype">char</span> *d_mdicmd;<span class="comment"></span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">    /// which node engine is at</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment"></span>    <span class="keywordtype">char</span> *d_node_engine;<span class="comment"></span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">    /// which node driver has requested</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment"></span>    <span class="keywordtype">char</span> *d_node_driver;<span class="comment"></span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">    /// true if driver and engine node currently match</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment"></span>    <span class="keywordtype">bool</span> d_node_match;<span class="comment"></span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">    /// true if EXIT command received from driver</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment"></span>    <span class="keywordtype">bool</span> d_exit_command;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <span class="comment">// flags for data received by engine</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    <span class="comment">// not acted on until a request to send &lt;ENERGY,&lt;FORCES,&lt;PE,&lt;STRESS</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>    <span class="keywordtype">int</span> d_actionflag;</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>    <span class="keywordtype">int</span> d_flag_natoms, d_flag_elements;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    <span class="keywordtype">int</span> d_flag_cell, d_flag_dimensions, d_flag_cell_displ;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>    <span class="keywordtype">int</span> d_flag_charges, d_flag_coords;</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    <span class="keywordtype">int</span> d_flag_mpGrid, d_flag_mpShift;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    <span class="keywordtype">int</span> d_flag_spin;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span> </div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keywordtype">int</span>                 d_sys_natoms;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>    <span class="keywordtype">int</span>                 d_sys_dimensions[3];</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    std::vector&lt;int&gt;    d_sys_elements;</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>    std::vector&lt;double&gt; d_sys_coords;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>    <span class="keywordtype">double</span>              d_sys_cell[9], d_sys_cell_displ[3];</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>    <span class="keywordtype">int</span>                 d_mpGrid[3];</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    <span class="keywordtype">double</span>              d_mpShift[3];</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keywordtype">int</span>                 d_spinPolarization;</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span> </div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>    <span class="comment">// class methods</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>    mdi_commands();</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span> </div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    evaluate();</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    create_system();</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    adjust_box();</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    adjust_coords();</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span> </div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>    receive_cell();</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>    receive_cell_displ();</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>    receive_coords();</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>    receive_natoms();</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>    receive_elements();</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>    receive_dimensions();</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>    receive_mpGrid();</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>    receive_mpShift();</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>    receive_spinPolarization();</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span> </div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    send_name();</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    send_cell();</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    send_coords();</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>    send_natoms();</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    send_elements();</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>    send_spinPolarization();</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>    send_energy();</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>    send_forces();</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>    send_stress();</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>  };</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="adftfe_wrapper_8h_html"><div class="ttname"><a href="dftfe_wrapper_8h.html">dftfeWrapper.h</a></div></div>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">MPICommunicatorP2P.h File Reference</div></div>
+</div><!--header-->
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+<div class="textblock"><code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_m_p_i_pattern_p2_p_8h_source.html">MPIPatternP2P.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_storage_8h_source.html">MemoryStorage.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_data_type_overloads_8h_source.html">DataTypeOverloads.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dftfe_data_types_8h_source.html">dftfeDataTypes.h</a>&gt;</code><br />
+</div>
+<p><a href="_m_p_i_communicator_p2_p_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">struct &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html">dftfe::utils::mpi::singlePrecType&lt; T &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">struct &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01double_01_4.html">dftfe::utils::mpi::singlePrecType&lt; double &gt;</a></td></tr>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">struct &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4.html">dftfe::utils::mpi::singlePrecType&lt; std::complex&lt; double &gt; &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td></tr>
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils" id="r_namespacedftfe_1_1utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a></td></tr>
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+<tr class="memitem:namespacedftfe_1_1utils_1_1mpi" id="r_namespacedftfe_1_1utils_1_1mpi"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+, <a class="el" href="namespacedftfe_1_1utils_1_1mpi.html#aa9619263248b5e1feb33f75c9f6d911ba542a8ae96a564ae7a9051d62969c28b2">dftfe::utils::mpi::mpiDevice</a>
+, <a class="el" href="namespacedftfe_1_1utils_1_1mpi.html#aa9619263248b5e1feb33f75c9f6d911ba3d78fd82ff84926e806d44c172466be9">dftfe::utils::mpi::nccl</a>
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+, <a class="el" href="namespacedftfe_1_1utils_1_1mpi.html#a0210bc35f26587376caf48af1eeb137aae9dc924f238fa6cc29465942875fe8f0">dftfe::utils::mpi::full</a>
+ }</td></tr>
+<tr class="separator:a0210bc35f26587376caf48af1eeb137a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
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diff --git a/_m_p_i_communicator_p2_p_8h_source.html b/_m_p_i_communicator_p2_p_8h_source.html
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: workspace/include/MPICommunicatorP2P.h Source File</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">MPICommunicatorP2P.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_m_p_i_communicator_p2_p_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> * @author Sambit Das</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#ifndef dftfeMPICommunicatorP2P_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#define dftfeMPICommunicatorP2P_h</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_m_p_i_pattern_p2_p_8h.html">MPIPatternP2P.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_storage_8h.html">MemoryStorage.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;<a class="code" href="_data_type_overloads_8h.html">DataTypeOverloads.h</a>&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;<a class="code" href="dftfe_data_types_8h.html">dftfeDataTypes.h</a>&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#  include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#  if defined(DFTFE_WITH_CUDA_NCCL)</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#    include &lt;nccl.h&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="preprocessor">#  elif defined(DFTFE_WITH_HIP_RCCL)</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="preprocessor">#    include &lt;rccl.h&gt;</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span> </div>
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+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    {</div>
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+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils_1_1mpi.html#aa9619263248b5e1feb33f75c9f6d911ba542a8ae96a564ae7a9051d62969c28b2">mpiDevice</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils_1_1mpi.html#aa9619263248b5e1feb33f75c9f6d911ba3d78fd82ff84926e806d44c172466be9">nccl</a></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      };</div>
+</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
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+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      {</div>
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+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils_1_1mpi.html#a0210bc35f26587376caf48af1eeb137aae9dc924f238fa6cc29465942875fe8f0">full</a></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      };</div>
+</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="foldopen" id="foldopen00062" data-start="{" data-end="};">
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+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html#af79fe06043bf2ed35c5247aaa08ac6e9">   64</a></span>        <span class="keyword">typedef</span> T <a class="code hl_typedef" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html#af79fe06043bf2ed35c5247aaa08ac6e9">type</a>;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      };</div>
+</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keyword">template</span> &lt;&gt;</div>
+<div class="foldopen" id="foldopen00067" data-start="{" data-end="};">
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01double_01_4.html">   67</a></span>      <span class="keyword">struct </span><a class="code hl_struct" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html">singlePrecType</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      {</div>
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+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      };</div>
+</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keyword">template</span> &lt;&gt;</div>
+<div class="foldopen" id="foldopen00072" data-start="{" data-end="};">
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4.html">   72</a></span>      <span class="keyword">struct </span><a class="code hl_struct" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html">singlePrecType</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">complex</a>&lt;double&gt;&gt;</div>
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+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4.html#aff11997afb9bfdfa7aa46b73ed9bf757">   74</a></span>        <span class="keyword">typedef</span> std::complex&lt;float&gt; <a class="code hl_typedef" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4.html#aff11997afb9bfdfa7aa46b73ed9bf757">type</a>;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>      };</div>
+</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType, MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00078" data-start="{" data-end="};">
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+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>          <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>);</div>
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+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                          <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">communicationChannel</a> = 0);</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>        <span class="keywordtype">void</span></div>
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+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>          <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">communicationChannel</a> = 0);</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span> </div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span> </div>
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+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>        <span class="keywordtype">void</span></div>
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+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>        <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a3c90763aa8e044d4daa30aaa256e4502">  118</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a3c90763aa8e044d4daa30aaa256e4502">setCommunicationPrecision</a>(<a class="code hl_enumeration" href="namespacedftfe_1_1utils_1_1mpi.html#a0210bc35f26587376caf48af1eeb137a">communicationPrecision</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">precision</a>);</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span> </div>
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+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad237f51a1ded1b82abafbc1aaa23542e">  123</a></span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad237f51a1ded1b82abafbc1aaa23542e">d_blockSize</a>;</div>
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+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a150e2e3ad77ead1a4ac5ff400e66b666">  127</a></span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a150e2e3ad77ead1a4ac5ff400e66b666">d_ghostSize</a>;</div>
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+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a2a05c78d79292d1cac94670c42c8e40f">  129</a></span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;ValueType, memorySpace&gt;</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a2a05c78d79292d1cac94670c42c8e40f">d_sendRecvBuffer</a>;</div>
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+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span> </div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>        std::shared_ptr&lt;MemoryStorage&lt;typename singlePrecType&lt;ValueType&gt;::type,</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>                                      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">MemorySpace::HOST_PINNED</a>&gt;&gt;</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_ghostDataCopySinglePrecHostPinnedPtr</a>;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span> </div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>        std::shared_ptr&lt;MemoryStorage&lt;typename singlePrecType&lt;ValueType&gt;::type,</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>                                      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">MemorySpace::HOST_PINNED</a>&gt;&gt;</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_sendRecvBufferSinglePrecHostPinnedPtr</a>;</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a7a138a61d0a23f609841162df00172eb">  161</a></span>        std::vector&lt;MPI_Request&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a7a138a61d0a23f609841162df00172eb">d_requestsUpdateGhostValues</a>;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a3ce4e3db4d5a02913d75ae5d91874fa6">  162</a></span>        std::vector&lt;MPI_Request&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a3ce4e3db4d5a02913d75ae5d91874fa6">d_requestsAccumulateAddLocallyOwned</a>;</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a64c5d3e109234e1a27714491a96e2f66">  163</a></span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>                 <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a64c5d3e109234e1a27714491a96e2f66">d_mpiCommunicator</a>;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceStream_t</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_deviceCommStream</a>;</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ac93120900d8769cc2abdfd74919fdda9">  167</a></span>        <a class="code hl_enumeration" href="namespacedftfe_1_1utils_1_1mpi.html#aa9619263248b5e1feb33f75c9f6d911b">communicationProtocol</a>  <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ac93120900d8769cc2abdfd74919fdda9">d_commProtocol</a>;</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ae26d754fd950456f0ac3f3662ca11578">  168</a></span>        <a class="code hl_enumeration" href="namespacedftfe_1_1utils_1_1mpi.html#a0210bc35f26587376caf48af1eeb137a">communicationPrecision</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ae26d754fd950456f0ac3f3662ca11578">d_commPrecision</a>;</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>      };</div>
+</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span> </div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>    } <span class="comment">// namespace mpi</span></div>
+</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>  }   <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="preprocessor">#endif </span><span class="comment">// dftfeMPICommunicatorP2P_h</span></div>
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+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="a_m_p_i_pattern_p2_p_8h_html"><div class="ttname"><a href="_m_p_i_pattern_p2_p_8h.html">MPIPatternP2P.h</a></div></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_memory_storage_8h_html"><div class="ttname"><a href="_memory_storage_8h.html">MemoryStorage.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
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+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a0322c0ac2392404e26af06bf2b04e89d"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a0322c0ac2392404e26af06bf2b04e89d">dftfe::utils::mpi::MPICommunicatorP2P::d_ghostDataCopySinglePrec</a></div><div class="ttdeci">MemoryStorage&lt; typename singlePrecType&lt; ValueType &gt;::type, memorySpace &gt; d_ghostDataCopySinglePrec</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:143</div></div>
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+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a2a05c78d79292d1cac94670c42c8e40f"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a2a05c78d79292d1cac94670c42c8e40f">dftfe::utils::mpi::MPICommunicatorP2P::d_sendRecvBuffer</a></div><div class="ttdeci">MemoryStorage&lt; ValueType, memorySpace &gt; d_sendRecvBuffer</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:129</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a3c90763aa8e044d4daa30aaa256e4502"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a3c90763aa8e044d4daa30aaa256e4502">dftfe::utils::mpi::MPICommunicatorP2P::setCommunicationPrecision</a></div><div class="ttdeci">void setCommunicationPrecision(communicationPrecision precision)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a3ce4e3db4d5a02913d75ae5d91874fa6"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a3ce4e3db4d5a02913d75ae5d91874fa6">dftfe::utils::mpi::MPICommunicatorP2P::d_requestsAccumulateAddLocallyOwned</a></div><div class="ttdeci">std::vector&lt; MPI_Request &gt; d_requestsAccumulateAddLocallyOwned</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:162</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a4b1469521606f86c1ba1c526e53211fa"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a4b1469521606f86c1ba1c526e53211fa">dftfe::utils::mpi::MPICommunicatorP2P::d_tempDoubleImagArrayForAtomics</a></div><div class="ttdeci">MemoryStorage&lt; double, memorySpace &gt; d_tempDoubleImagArrayForAtomics</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:133</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a64c5d3e109234e1a27714491a96e2f66"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a64c5d3e109234e1a27714491a96e2f66">dftfe::utils::mpi::MPICommunicatorP2P::d_mpiCommunicator</a></div><div class="ttdeci">MPI_Comm d_mpiCommunicator</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a6e38fde48ff0553c6504c4420bc97378"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a6e38fde48ff0553c6504c4420bc97378">dftfe::utils::mpi::MPICommunicatorP2P::d_tempFloatRealArrayForAtomics</a></div><div class="ttdeci">MemoryStorage&lt; float, memorySpace &gt; d_tempFloatRealArrayForAtomics</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:135</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a7588012a0911973ce6b8f37471c63f3d"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a7588012a0911973ce6b8f37471c63f3d">dftfe::utils::mpi::MPICommunicatorP2P::d_mpiPatternP2P</a></div><div class="ttdeci">std::shared_ptr&lt; const MPIPatternP2P&lt; memorySpace &gt; &gt; d_mpiPatternP2P</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:121</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a7a138a61d0a23f609841162df00172eb"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a7a138a61d0a23f609841162df00172eb">dftfe::utils::mpi::MPICommunicatorP2P::d_requestsUpdateGhostValues</a></div><div class="ttdeci">std::vector&lt; MPI_Request &gt; d_requestsUpdateGhostValues</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:161</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a7b196d90bc4055d62ea776ca92405d61"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a7b196d90bc4055d62ea776ca92405d61">dftfe::utils::mpi::MPICommunicatorP2P::updateGhostValuesBegin</a></div><div class="ttdeci">void updateGhostValuesBegin(MemoryStorage&lt; ValueType, memorySpace &gt; &amp;dataArray, const size_type communicationChannel=0)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_a9f8d8712e2174899cb6c03540a4e3db7"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a9f8d8712e2174899cb6c03540a4e3db7">dftfe::utils::mpi::MPICommunicatorP2P::d_tempDoubleRealArrayForAtomics</a></div><div class="ttdeci">MemoryStorage&lt; double, memorySpace &gt; d_tempDoubleRealArrayForAtomics</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:131</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_aa361225f97c01df823a0916696501878"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#aa361225f97c01df823a0916696501878">dftfe::utils::mpi::MPICommunicatorP2P::getBlockSize</a></div><div class="ttdeci">int getBlockSize() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_ab6228c7bfe1c3b9769fc6d9216ffa299"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ab6228c7bfe1c3b9769fc6d9216ffa299">dftfe::utils::mpi::MPICommunicatorP2P::d_locallyOwnedSize</a></div><div class="ttdeci">size_type d_locallyOwnedSize</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:125</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_ac93120900d8769cc2abdfd74919fdda9"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ac93120900d8769cc2abdfd74919fdda9">dftfe::utils::mpi::MPICommunicatorP2P::d_commProtocol</a></div><div class="ttdeci">communicationProtocol d_commProtocol</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:167</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_ad237f51a1ded1b82abafbc1aaa23542e"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad237f51a1ded1b82abafbc1aaa23542e">dftfe::utils::mpi::MPICommunicatorP2P::d_blockSize</a></div><div class="ttdeci">size_type d_blockSize</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:123</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_ad3801c63c4a9825b1a48cbf72e98a1c5"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad3801c63c4a9825b1a48cbf72e98a1c5">dftfe::utils::mpi::MPICommunicatorP2P::d_sendRecvBufferSinglePrec</a></div><div class="ttdeci">MemoryStorage&lt; typename singlePrecType&lt; ValueType &gt;::type, memorySpace &gt; d_sendRecvBufferSinglePrec</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:140</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_ad8dd322d519b54fc57797b722c4d27da"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad8dd322d519b54fc57797b722c4d27da">dftfe::utils::mpi::MPICommunicatorP2P::d_tempFloatImagArrayForAtomics</a></div><div class="ttdeci">MemoryStorage&lt; float, memorySpace &gt; d_tempFloatImagArrayForAtomics</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:137</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_ad94b8d8494b97a202315dfb6cb5cf2da"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad94b8d8494b97a202315dfb6cb5cf2da">dftfe::utils::mpi::MPICommunicatorP2P::updateGhostValuesEnd</a></div><div class="ttdeci">void updateGhostValuesEnd(MemoryStorage&lt; ValueType, memorySpace &gt; &amp;dataArray)</div></div>
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+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_ae26d754fd950456f0ac3f3662ca11578"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ae26d754fd950456f0ac3f3662ca11578">dftfe::utils::mpi::MPICommunicatorP2P::d_commPrecision</a></div><div class="ttdeci">communicationPrecision d_commPrecision</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:168</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p_html_ae8d232988ecd860b3e2142cc009a3a04"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ae8d232988ecd860b3e2142cc009a3a04">dftfe::utils::mpi::MPICommunicatorP2P::accumulateAddLocallyOwnedBegin</a></div><div class="ttdeci">void accumulateAddLocallyOwnedBegin(MemoryStorage&lt; ValueType, memorySpace &gt; &amp;dataArray, const size_type communicationChannel=0)</div></div>
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+<div class="ttc" id="adftfe_data_types_8h_html"><div class="ttname"><a href="dftfe_data_types_8h.html">dftfeDataTypes.h</a></div></div>
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+<div class="ttc" id="anamespacedftfe_1_1utils_1_1mpi_html_a0210bc35f26587376caf48af1eeb137aadd5c07036f2975ff4bce568b6511d3bc"><div class="ttname"><a href="namespacedftfe_1_1utils_1_1mpi.html#a0210bc35f26587376caf48af1eeb137aadd5c07036f2975ff4bce568b6511d3bc">dftfe::utils::mpi::communicationPrecision::single</a></div><div class="ttdeci">@ single</div></div>
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+<div class="ttc" id="anamespacedftfe_1_1utils_1_1mpi_html_aa9619263248b5e1feb33f75c9f6d911ba3d78fd82ff84926e806d44c172466be9"><div class="ttname"><a href="namespacedftfe_1_1utils_1_1mpi.html#aa9619263248b5e1feb33f75c9f6d911ba3d78fd82ff84926e806d44c172466be9">dftfe::utils::mpi::communicationProtocol::nccl</a></div><div class="ttdeci">@ nccl</div></div>
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+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="astructdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01double_01_4_html_ae2089ac87f5ca9db30d8cb33269f3436"><div class="ttname"><a href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01double_01_4.html#ae2089ac87f5ca9db30d8cb33269f3436">dftfe::utils::mpi::singlePrecType&lt; double &gt;::type</a></div><div class="ttdeci">float type</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:69</div></div>
+<div class="ttc" id="astructdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4_html_aff11997afb9bfdfa7aa46b73ed9bf757"><div class="ttname"><a href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4.html#aff11997afb9bfdfa7aa46b73ed9bf757">dftfe::utils::mpi::singlePrecType&lt; std::complex&lt; double &gt; &gt;::type</a></div><div class="ttdeci">std::complex&lt; float &gt; type</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:74</div></div>
+<div class="ttc" id="astructdftfe_1_1utils_1_1mpi_1_1single_prec_type_html"><div class="ttname"><a href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html">dftfe::utils::mpi::singlePrecType</a></div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:63</div></div>
+<div class="ttc" id="astructdftfe_1_1utils_1_1mpi_1_1single_prec_type_html_af79fe06043bf2ed35c5247aaa08ac6e9"><div class="ttname"><a href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html#af79fe06043bf2ed35c5247aaa08ac6e9">dftfe::utils::mpi::singlePrecType::type</a></div><div class="ttdeci">T type</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:64</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_storage_8h_source.html">MemoryStorage.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_data_type_overloads_8h_source.html">DataTypeOverloads.h</a>&gt;</code><br />
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+<p><a href="_m_p_i_communicator_p2_p_kernels_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
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+<div class="contents">
+<a href="_m_p_i_communicator_p2_p_kernels_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> * @author Sambit Das</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#ifndef dftfeMPICommunicatorP2PKernels_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#define dftfeMPICommunicatorP2PKernels_h</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_storage_8h.html">MemoryStorage.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;<a class="code" href="_data_type_overloads_8h.html">DataTypeOverloads.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#  include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>{</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType, dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00037" data-start="{" data-end="};">
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">   37</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">MPICommunicatorP2PKernels</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a99e21c46f9ab35c86231b4ec5737fc65">   40</a></span>      <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">SizeTypeVector</a> = <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">utils::MemoryStorage&lt;size_type, memorySpace&gt;</a>;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment"></span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">       * @brief Function template for architecture adaptable gather kernel to send buffer</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">       * @tparam ValueType the type of the number</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">       * @tparam memorySpace</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">       * @param[in] dataArray data array with locally owned entries</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">       * @param[in] ownedLocalIndicesForTargetProcs</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">       * @param[in] blockSize</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">       * @param[out] sendBuffer</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComm&gt;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#ae1c332046bba50331d950e87f0049248">   53</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#ae1c332046bba50331d950e87f0049248">gatherLocallyOwnedEntriesSendBufferToTargetProcs</a>(</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;ValueType, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataArray</a>,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">SizeTypeVector</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ownedLocalIndicesForTargetProcs</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;ValueTypeComm, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sendBuffer</a>);</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment"></span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">       * @brief Function template for architecture adaptable accumlate kernel from recv buffer</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">       * @tparam ValueType the type of the number</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">       * @tparam memorySpace</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">       * @param[in] recvBuffer</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">       * @param[in] ownedLocalIndicesForTargetProcs</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">       * @param[in] blockSize</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">       * @param[out] dataArray</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComm&gt;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a6c316c5616cd424ad17ce9eb1b0ac822">   70</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a6c316c5616cd424ad17ce9eb1b0ac822">accumAddLocallyOwnedContrRecvBufferFromTargetProcs</a>(</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;ValueTypeComm, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">recvBuffer</a>,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">SizeTypeVector</a> &amp;                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ownedLocalIndicesForTargetProcs</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                        locallyOwnedSize,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                        ghostSize,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;ValueType, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataArray</a>);</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment"></span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">       * @brief Function template for copying type1 to type2</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">       * @param[in] blockSize</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">       * @param[in] type1Array</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">       * @param[out] type2Array</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a097cad60d91ece603253bfe014cf7d63">   86</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a097cad60d91ece603253bfe014cf7d63">copyValueType1ArrToValueType2Arr</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">type1Array</a>,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>                                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">type2Array</a>);</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>    };</div>
+</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span> </div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">MPICommunicatorP2PKernels</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>                                    <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>    {</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComm&gt;</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#ae1c332046bba50331d950e87f0049248">gatherLocallyOwnedEntriesSendBufferToTargetProcs</a>(</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataArray</a>,</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;size_type, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>          &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ownedLocalIndicesForTargetProcs</a>,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;ValueTypeComm, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>          &amp;                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sendBuffer</a>,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceStream_t</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">deviceCommStream</a>);</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span> </div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComm&gt;</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a6c316c5616cd424ad17ce9eb1b0ac822">accumAddLocallyOwnedContrRecvBufferFromTargetProcs</a>(</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;ValueTypeComm, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">recvBuffer</a>,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;size_type, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>          &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ownedLocalIndicesForTargetProcs</a>,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> locallyOwnedSize,</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> ghostSize,</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MemoryStorage&lt;ValueType, dftfe::utils::MemorySpace::DEVICE&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataArray</a>,</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceStream_t</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">deviceCommStream</a>);</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment"></span> </div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">       * @brief Function template for copying type1 to type2</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">       * @param[in] blockSize</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">       * @param[in] type1Array</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">       * @param[out] type2Array</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a097cad60d91ece603253bfe014cf7d63">copyValueType1ArrToValueType2Arr</a>(</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">type1Array</a>,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">type2Array</a>,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceStream_t</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">deviceCommStream</a>);</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>    };</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span> </div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_data_type_overloads_8h_html"><div class="ttname"><a href="_data_type_overloads_8h.html">DataTypeOverloads.h</a></div></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_memory_storage_8h_html"><div class="ttname"><a href="_memory_storage_8h.html">MemoryStorage.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">dftfe::utils::MPICommunicatorP2PKernels</a></div><div class="ttdef"><b>Definition</b> MPICommunicatorP2PKernels.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels_html_a097cad60d91ece603253bfe014cf7d63"><div class="ttname"><a href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a097cad60d91ece603253bfe014cf7d63">dftfe::utils::MPICommunicatorP2PKernels::copyValueType1ArrToValueType2Arr</a></div><div class="ttdeci">static void copyValueType1ArrToValueType2Arr(const size_type blockSize, const ValueType1 *type1Array, ValueType2 *type2Array)</div><div class="ttdoc">Function template for copying type1 to type2.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels_html_a6c316c5616cd424ad17ce9eb1b0ac822"><div class="ttname"><a href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a6c316c5616cd424ad17ce9eb1b0ac822">dftfe::utils::MPICommunicatorP2PKernels::accumAddLocallyOwnedContrRecvBufferFromTargetProcs</a></div><div class="ttdeci">static void accumAddLocallyOwnedContrRecvBufferFromTargetProcs(const MemoryStorage&lt; ValueTypeComm, memorySpace &gt; &amp;recvBuffer, const SizeTypeVector &amp;ownedLocalIndicesForTargetProcs, const size_type blockSize, const size_type locallyOwnedSize, const size_type ghostSize, MemoryStorage&lt; ValueType, memorySpace &gt; &amp;dataArray)</div><div class="ttdoc">Function template for architecture adaptable accumlate kernel from recv buffer.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels_html_ae1c332046bba50331d950e87f0049248"><div class="ttname"><a href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#ae1c332046bba50331d950e87f0049248">dftfe::utils::MPICommunicatorP2PKernels::gatherLocallyOwnedEntriesSendBufferToTargetProcs</a></div><div class="ttdeci">static void gatherLocallyOwnedEntriesSendBufferToTargetProcs(const MemoryStorage&lt; ValueType, memorySpace &gt; &amp;dataArray, const SizeTypeVector &amp;ownedLocalIndicesForTargetProcs, const size_type blockSize, MemoryStorage&lt; ValueTypeComm, memorySpace &gt; &amp;sendBuffer)</div><div class="ttdoc">Function template for architecture adaptable gather kernel to send buffer.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; size_type, memorySpace &gt;</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">MPIPatternP2P.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_storage_8h_source.html">MemoryStorage.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_optimized_index_set_8h_source.html">OptimizedIndexSet.h</a>&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;mpi.h&gt;</code><br />
+<code>#include &quot;../utils/MPIPatternP2P.t.cc&quot;</code><br />
+</div>
+<p><a href="_m_p_i_pattern_p2_p_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">A class template to store the communication pattern (i.e., which entries/nodes to receive from which processor and which entries/nodes to send to which processor).  <a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils" id="r_namespacedftfe_1_1utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils_1_1mpi" id="r_namespacedftfe_1_1utils_1_1mpi"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a></td></tr>
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+</div>
+</div><!-- top -->
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+  <div class="headertitle"><div class="title">MPIPatternP2P.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_m_p_i_pattern_p2_p_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> * @author Sambit Das, Bikash Kanungo</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#ifndef dftfeMPIPatternP2P_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#define dftfeMPIPatternP2P_h</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_storage_8h.html">MemoryStorage.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="_optimized_index_set_8h.html">OptimizedIndexSet.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    <span class="keyword">namespace </span>mpi</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    {<span class="comment"></span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">      /** @brief A class template to store the communication pattern</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">       * (i.e., which entries/nodes to receive from which processor and</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">       * which entries/nodes to send to which processor).</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">       * + &lt;b&gt;Assumptions&lt;/b&gt;</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">       *    1. It assumes that a a sparse communication pattern. That is,</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">       *       a given processor only communicates with a few processors.</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">       *       This object should be avoided if the communication pattern</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">       *       is dense (e.g., all-to-all communication)</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">       *    2. It assumes that the each processor owns a set of \em continuous</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">       *       integers (indices). Further, the ownership is exclusive (i.e.,</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">       *       no index is owned by more than one processor). In other words,</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">       *       the different sets of owning indices across all the processors</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">       *       are disjoint.</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">       * @tparam memorySpace Defines the MemorySpace (i.e., HOST or</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">       * DEVICE) in which the various data members of this object must reside.</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keyword">template</span> &lt;dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00056" data-start="{" data-end="};">
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">   56</a></span>      <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">MPIPatternP2P</a></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      {<span class="comment"></span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">        ///</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">        /// typedefs</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">        ///</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment"></span>      <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a249679d90cda79b3c0512032704dfef0">   62</a></span>        <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">SizeTypeVector</a> = <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">utils::MemoryStorage&lt;size_type, memorySpace&gt;</a>;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a1c1660c94f8520d19aa2d67ce0067ecb">   63</a></span>        <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">GlobalSizeTypeVector</a> =</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>          <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">utils::MemoryStorage&lt;global_size_type, memorySpace&gt;</a>;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0cf00e673b5fa956e42fdcb52165404b">   67</a></span>        <span class="keyword">virtual</span> <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0cf00e673b5fa956e42fdcb52165404b">~MPIPatternP2P</a>() = <span class="keywordflow">default</span>;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment"></span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">         * @brief Constructor. This constructor is the typical way of</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">         * creation of an MPI pattern.</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">         * @param[in] locallyOwnedRange A pair of non-negtive integers</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">         * \f$(a,b)\f$ which defines a range of indices (continuous)</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">         * that are owned by the current processor.</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">         * @note It is an open interval where \f$a\f$ is included,</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">         * but \f$b\f$ is not included.</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">         * @param[in] ghostIndices An ordered set of non-negtive indices</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">         * specifyin the ghost indices for the current processor.</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">         * @note the vector must be ordered</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">         * (i.e., ordered in increasing order and non-repeating)</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">         * @param[in] mpiComm The MPI communicator object which defines the</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">         * set of processors for which the MPI pattern needs to be created.</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">         * @throw Throws exception if \p mpiComm is in an invalid state, if</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">         * the \p locallyOwnedRange across all the processors are not disjoint,</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">         * if \p ghostIndices are not ordered (if it is not strictly</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">         * increasing), or if some sanity checks with respect to MPI sends and</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">         * receives fail.</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">         * @note Care is taken to create a dummy MPIPatternP2P while not linking</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">         * to an MPI library. This allows the user code to seamlessly link and</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">         * delink an MPI library.</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0a8db9b51b0fd6fa4170e4b0a2aa24e1">   97</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0a8db9b51b0fd6fa4170e4b0a2aa24e1">MPIPatternP2P</a>(<span class="keyword">const</span> std::pair&lt;global_size_type, global_size_type&gt;</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>                        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">locallyOwnedRange</a>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>                      <span class="keyword">const</span> std::vector&lt;dftfe::global_size_type&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ghostIndices</a>,</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>                      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">         * @brief Constructor. This constructor is to create an MPI Pattern for</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">         * a serial case. This is provided so that one can seamlessly use</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">         * has to be used even for a serial case. In this case, all the indices</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">         * are owned by the current processor.</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">         * @param[in] size Total number of indices.</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">         * @note This is an explicitly serial construction (i.e., it uses</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">         * MPI_COMM_SELF), which is different from the dummy MPIPatternP2P</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">         * created while not linking to an MPI library. For examples,</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">         * within a parallel run, one might have the need to create a serial</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">         * MPIPatternP2P. A typical case is creation of a serial vector as a</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">         * special case of distributed vector.</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">         * @note Similar to the previous</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">         * constructor, care is taken to create a dummy MPIPatternP2P while not</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">         * linking to an MPI library.</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a279c39f8272d4df97504081292914605">  118</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a279c39f8272d4df97504081292914605">MPIPatternP2P</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> size);</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span> </div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span> </div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>        <span class="comment">// void</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>        <span class="comment">// reinit(){};</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>        std::pair&lt;global_size_type, global_size_type&gt;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4352ee360a8f7be1ea03d0e4cbf629e8">  126</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4352ee360a8f7be1ea03d0e4cbf629e8">getLocallyOwnedRange</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>        <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5a04593d736021b0e1b4f39f29faa13c">  129</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5a04593d736021b0e1b4f39f29faa13c">localOwnedSize</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>        <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></div>
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+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a01ee60d4c7ba6011513140d34adc4e4b">  141</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a01ee60d4c7ba6011513140d34adc4e4b">globalToLocal</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalId</a>) <span class="keyword">const</span>;</div>
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+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span> </div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>        <span class="keyword">const</span> std::vector&lt;global_size_type&gt; &amp;</div>
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+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>        <span class="keyword">const</span> std::vector&lt;size_type&gt; &amp;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4332a5faecf748b236d583c56feb5e54">  150</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4332a5faecf748b236d583c56feb5e54">getGhostProcIds</a>() <span class="keyword">const</span>;</div>
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+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>        <span class="keyword">const</span> std::vector&lt;size_type&gt; &amp;</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a98c66a9f2536eef72d7fdbfb08a1f3f2">  153</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a98c66a9f2536eef72d7fdbfb08a1f3f2">getNumGhostIndicesInProcs</a>() <span class="keyword">const</span>;</div>
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+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>        <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a08afcd2b84f7250d8c9601b8187828ed">  156</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a08afcd2b84f7250d8c9601b8187828ed">getNumGhostIndicesInProc</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">procId</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">SizeTypeVector</a></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abcd7af0f089f1eb739da32f4f2550a2d">  159</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abcd7af0f089f1eb739da32f4f2550a2d">getGhostLocalIndices</a>(<span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">procId</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>        <span class="keyword">const</span> std::vector&lt;size_type&gt; &amp;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a088145e75e35c68f77486d144f4e0d77">  162</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a088145e75e35c68f77486d144f4e0d77">getGhostLocalIndicesRanges</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span> </div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>        <span class="keyword">const</span> std::vector&lt;size_type&gt; &amp;</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a68fb7688f3dbfa750e5c40ef192a7464">  165</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a68fb7688f3dbfa750e5c40ef192a7464">getTargetProcIds</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span> </div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>        <span class="keyword">const</span> std::vector&lt;size_type&gt; &amp;</div>
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+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span> </div>
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+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span> </div>
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+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span> </div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">SizeTypeVector</a></div>
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+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>        <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></div>
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+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>        <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a></div>
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+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span> </div>
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+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a773f40a3792564b4e57f1071e656a958">  192</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a773f40a3792564b4e57f1071e656a958">isCompatible</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPIPatternP2P&lt;memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span> </div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>      <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">         * A pair \f$(a,b)\f$ which defines a range of indices (continuous)</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">         * that are owned by the current processor.</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">         * @note It is an open interval where \f$a\f$ is included,</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">         * but \f$b\f$ is not included.</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a8ce1d236d9221c7907081c63bfea882d">  202</a></span>        std::pair&lt;global_size_type, global_size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a8ce1d236d9221c7907081c63bfea882d">d_locallyOwnedRange</a>;</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment"></span> </div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">         * A vector of size 2 times number of processors to store the</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">         * locallyOwnedRange of each processor. That is it store the list</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">         * \f$[a_0,b_0,a_1,b_1,\ldots,a_{P-1},b_{P-1}]\f$, where the pair</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">         * \f$(a_i,b_i)\f$ defines a range of indices (continuous) that are</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">         * owned by the \f$i-\f$th processor.</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">         * @note \f$a\f$ is included but \f$b\f$ is not included.</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a81f9493179a3fadaba40ba45c9c03942">  213</a></span>        std::vector&lt;global_size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a81f9493179a3fadaba40ba45c9c03942">d_allOwnedRanges</a>;</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment"></span> </div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment">         * Number of locally owned indices in the current processor</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abf8e6ac472f892abcda0f6c896070ff8">  218</a></span>        <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abf8e6ac472f892abcda0f6c896070ff8">d_numLocallyOwnedIndices</a>;</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment"></span> </div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">         * Number of ghost indices in the current processor</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a740ed90d1fffb4125f7525bacaa16215">  223</a></span>        <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a740ed90d1fffb4125f7525bacaa16215">d_numGhostIndices</a>;</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment"></span> </div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">         * Vector to store an ordered set of ghost indices</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">         * (ordered in increasing order and non-repeating)</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abbcf5235cccbcf54a141af1ee76b5e33">  229</a></span>        std::vector&lt;global_size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abbcf5235cccbcf54a141af1ee76b5e33">d_ghostIndices</a>;</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment"></span> </div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">         * A copy of the above d_ghostIndices stored as an STL set</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a51ea76e1a0c02cbfe11a885cf7f62b58">  234</a></span>        std::set&lt;global_size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a51ea76e1a0c02cbfe11a885cf7f62b58">d_ghostIndicesSetSTL</a>;</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment"></span> </div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">         * An OptimizedIndexSet object to store the ghost indices for</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment">         * efficient operations. The OptimizedIndexSet internally creates</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment">         * contiguous sub-ranges within the set of indices and hence can</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">         * optimize the finding of an index</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a3445a9a657fb1fc1c2ef508c549eb116">  242</a></span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">OptimizedIndexSet&lt;global_size_type&gt;</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a3445a9a657fb1fc1c2ef508c549eb116">d_ghostIndicesOptimizedIndexSet</a>;</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment"></span> </div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">         * Number of ghost processors for the current processor. A ghost</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">         * processor is one which owns at least one of the ghost indices of this</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span><span class="comment">         * processor.</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5b47f067d5b11c867306e29219fdfc9d">  249</a></span>        <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5b47f067d5b11c867306e29219fdfc9d">d_numGhostProcs</a>;</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment"></span> </div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">         * Vector to store the ghost processor Ids. A ghost processor is</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">         * one which owns at least one of the ghost indices of this processor.</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ac06633929a7d7e1b456f9086533c4039">  255</a></span>        std::vector&lt;size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ac06633929a7d7e1b456f9086533c4039">d_ghostProcIds</a>;</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment"></span> </div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">        /** Vector of size number of ghost processors to store how many ghost</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">         * indices</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">         *  of this current processor are owned by a ghost processor.</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a8792c5aff7312adb801f76a2171137d8">  261</a></span>        std::vector&lt;size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a8792c5aff7312adb801f76a2171137d8">d_numGhostIndicesInGhostProcs</a>;</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment"></span> </div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment">         * A flattened vector of size number of ghosts containing the ghost</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">         * indices ordered as per the list of ghost processor Ids in</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment">         * d_ghostProcIds In other words it stores a concatentaion of the lists</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment">         * \f$L_i = \{g^{(k_i)}_1,g^{(k_i)}_2,\ldots,g^{(k_i)}_{N_i}\}\f$, where</span></div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment">         * \f$g\f$&#39;s are the ghost indices, \f$k_i\f$ is the rank of the</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">         * \f$i\f$-th ghost processor (i.e., d_ghostProcIds[i]) and \f$N_i\f$</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment">         * is the number of ghost indices owned by the \f$i\f$-th</span></div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span><span class="comment">         * ghost processor (i.e., d_numGhostIndicesInGhostProcs[i]).</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment"></span> </div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">         * @note \f$L_i\f$ has to be an increasing set.</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment"></span> </div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">         * @note We store only the ghost index local to this processor, i.e.,</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment">         * position of the ghost index in d_ghostIndicesSetSTL or</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">         d_ghostIndices.</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment">         * This is done to use size_type which is unsigned int instead of</span></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment">         * global_size_type which is long unsigned it. This helps in reducing</span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment">         the</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span><span class="comment">         * volume of data transfered during MPI calls.</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment"></span> </div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment">         * @note In the case that the locally owned ranges across all the</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment">         * processors are ordered as per the processor Id, this vector is</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment">         * redundant and one can only work with d_ghostIndices and</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment">         * d_numGhostIndicesInGhostProcs. By locally owned range being ordered</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span><span class="comment">         as</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span><span class="comment">         * per the processor Id, means that the ranges for processor</span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span><span class="comment">         * \f$0, 1,\ldots,P-1\f$ are</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment">         * \f$[N_0,N_1), [N_1, N_2), [N_2, N_3), ..., [N_{P-1},N_P)\f$ with</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">         * \f$N_0, N_1,\ldots, N_P\f$ beign non-decreasing. But in a more</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">         general</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">         * case, where the locally owned ranges are not ordered as per the</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span><span class="comment">         processor</span></div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment">         * Id, this following array is useful.</span></div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a7b63b985635c654ff1854e3a6269b11d">  297</a></span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">SizeTypeVector</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a7b63b985635c654ff1854e3a6269b11d">d_flattenedLocalGhostIndices</a>;</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span><span class="comment"></span> </div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span><span class="comment">         * @brief A vector of size 2 times the number of ghost processors</span></div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span><span class="comment">         * to store the range of local ghost indices that are owned by the</span></div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span><span class="comment">         * ghost processors. In other words, it stores the list</span></div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span><span class="comment">         * \f$L=\{a_1,b_1, a_2, b_2, \ldots, a_G, b_G\}\f$, where</span></div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="comment">         * \f$a_i\f$ and \f$b_i\f$is are the start local ghost index</span></div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment">         * and one-past-the-last local ghost index of the current processor</span></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment">         * that is owned by the \f$i\f$-th ghost processor</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment">         * (i.e., d_ghostProcIds[i]). Put it differently, \f$[a_i,b_i)\f$ form</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span><span class="comment">         * an open interval, where \f$a_i\f$ is included but \f$b_i\f$ is not</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span><span class="comment">         * included.</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment">         * @note Given the fact that the locally owned indices of each processor</span></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment">         * are contiguous and the global ghost indices (i.e., d_ghostIndices) is</span></div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment">         * ordered, it is sufficient to just store the range of local ghost</span></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment">         * indices for each ghost procId. The actual global ghost indices</span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span><span class="comment">         * belonging to the \f$i\f$-th ghost processor can be fetched from</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment">         * d_ghostIndices (i.e., it is the subset of d_ghostIndices lying</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span><span class="comment">         * bewteen d_ghostIndices[a_i] and d_ghostIndices[b_i].</span></div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ad47babcd45738e8339fd59fad47254b4">  319</a></span>        std::vector&lt;size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ad47babcd45738e8339fd59fad47254b4">d_localGhostIndicesRanges</a>;</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span><span class="comment"></span> </div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span><span class="comment">         * Number of target processors for the current processor. A</span></div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span><span class="comment">         * target processor is one which owns at least one of the locally owned</span></div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span><span class="comment">         * indices of this processor as its ghost index.</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0f897b13e30392681614a75e08d83f1e">  326</a></span>        <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0f897b13e30392681614a75e08d83f1e">d_numTargetProcs</a>;</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span><span class="comment"></span> </div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment">         * Vector to store the target processor Ids. A target processor is</span></div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment">         * one which contains at least one of the locally owned indices of this</span></div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span><span class="comment">         * processor as its ghost index.</span></div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a7dcb16c07d7c9a49262cf0ef4e1493c4">  333</a></span>        std::vector&lt;size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a7dcb16c07d7c9a49262cf0ef4e1493c4">d_targetProcIds</a>;</div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment"></span> </div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment">         * Vector of size number of target processors to store how many locally</span></div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">         * owned indices</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment">         * of this current processor are need ghost in each of the target</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span><span class="comment">         *  processors.</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ab511a6d8eff3bdea79fc1b54338c419f">  341</a></span>        std::vector&lt;size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ab511a6d8eff3bdea79fc1b54338c419f">d_numOwnedIndicesForTargetProcs</a>;</div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span><span class="comment"></span> </div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span><span class="comment">        /** Vector of size \f$\sum_i\f$ d_numOwnedIndicesForTargetProcs[i]</span></div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span><span class="comment">         * to store all thelocally owned indices</span></div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span><span class="comment">         * which other processors need (i.e., which are ghost indices in other</span></div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span><span class="comment">         * processors). It is stored as a concatentation of lists where the</span></div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span><span class="comment">         * \f$i\f$-th list indices</span></div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span><span class="comment">         * \f$L_i = \{o^{(k_i)}_1,o^{(k_i)}_2,\ldots,o^{(k_i)}_{N_i}\}\f$, where</span></div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span><span class="comment">         * where \f$o\f$&#39;s are indices target to other processors,</span></div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span><span class="comment">         * \f$k_i\f$ is the rank of the \f$i\f$-th target processor</span></div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span><span class="comment">         * (i.e., d_targetProcIds[i]) and N_i is the number of</span></div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span><span class="comment">         * indices to be sent to i-th target processor (i.e.,</span></div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span><span class="comment">         * d_numOwnedIndicesForTargetProcs[i]).</span></div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span><span class="comment">         * @note We store only the indices local to this processor, i.e.,</span></div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span><span class="comment">         * the relative position of the index in the locally owned range of this</span></div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span><span class="comment">         * processor This is done to use size_type which is unsigned int instead</span></div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span><span class="comment">         * of global_size_type which is long unsigned it. This helps in reducing</span></div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span><span class="comment">         * the volume of data transfered during MPI calls.</span></div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span><span class="comment">         *  @note The list \f$L_i\f$ must be ordered.</span></div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a337d4240b8dda304237f4ca0e5a2f48e">  363</a></span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">SizeTypeVector</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a337d4240b8dda304237f4ca0e5a2f48e">d_flattenedLocalTargetIndices</a>;</div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span><span class="comment"></span> </div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span><span class="comment">        /// Number of processors in the MPI Communicator.</span></div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4042ea44feb3eef4995519f8e49232a0">  366</a></span><span class="comment"></span>        <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4042ea44feb3eef4995519f8e49232a0">d_nprocs</a>;</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span><span class="comment"></span> </div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span><span class="comment">        /// Rank of the current processor.</span></div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a3dbe6ad87aefe9f6fa77e57291d84b40">  369</a></span><span class="comment"></span>        <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a3dbe6ad87aefe9f6fa77e57291d84b40">d_myRank</a>;</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span><span class="comment"></span> </div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span><span class="comment">         * Total number of unique indices across all processors</span></div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5ce017253677905b9764b9467e7b5ae5">  374</a></span>        <a class="code hl_typedef" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5ce017253677905b9764b9467e7b5ae5">d_nGlobalIndices</a>;</div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span><span class="comment"></span> </div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span><span class="comment">        /// MPI Communicator object.</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#adabbb8f4b98d8dee27e57109ae646176">  377</a></span><span class="comment"></span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#adabbb8f4b98d8dee27e57109ae646176">d_mpiComm</a>;</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span>      };</div>
+</div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span> </div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span>    } <span class="comment">// end of namespace mpi</span></div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>  }   <span class="comment">// end of namespace utils</span></div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span> </div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span><span class="preprocessor">#include &quot;../utils/MPIPatternP2P.t.cc&quot;</span></div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span><span class="preprocessor">#endif </span><span class="comment">// dftfeMPIPatternP2P_h</span></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_memory_storage_8h_html"><div class="ttname"><a href="_memory_storage_8h.html">MemoryStorage.h</a></div></div>
+<div class="ttc" id="a_optimized_index_set_8h_html"><div class="ttname"><a href="_optimized_index_set_8h.html">OptimizedIndexSet.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; size_type, memorySpace &gt;</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a></div><div class="ttdoc">A class template to store the communication pattern (i.e., which entries/nodes to receive from which ...</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:57</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a01ee60d4c7ba6011513140d34adc4e4b"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a01ee60d4c7ba6011513140d34adc4e4b">dftfe::utils::mpi::MPIPatternP2P::globalToLocal</a></div><div class="ttdeci">size_type globalToLocal(const global_size_type globalId) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a088145e75e35c68f77486d144f4e0d77"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a088145e75e35c68f77486d144f4e0d77">dftfe::utils::mpi::MPIPatternP2P::getGhostLocalIndicesRanges</a></div><div class="ttdeci">const std::vector&lt; size_type &gt; &amp; getGhostLocalIndicesRanges() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a08afcd2b84f7250d8c9601b8187828ed"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a08afcd2b84f7250d8c9601b8187828ed">dftfe::utils::mpi::MPIPatternP2P::getNumGhostIndicesInProc</a></div><div class="ttdeci">size_type getNumGhostIndicesInProc(const size_type procId) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a0a8db9b51b0fd6fa4170e4b0a2aa24e1"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0a8db9b51b0fd6fa4170e4b0a2aa24e1">dftfe::utils::mpi::MPIPatternP2P::MPIPatternP2P</a></div><div class="ttdeci">MPIPatternP2P(const std::pair&lt; global_size_type, global_size_type &gt; &amp;locallyOwnedRange, const std::vector&lt; dftfe::global_size_type &gt; &amp;ghostIndices, const MPI_Comm &amp;mpiComm)</div><div class="ttdoc">Constructor. This constructor is the typical way of creation of an MPI pattern.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a0aae8dcbce38023d86848b2532fcdd61"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0aae8dcbce38023d86848b2532fcdd61">dftfe::utils::mpi::MPIPatternP2P::localToGlobal</a></div><div class="ttdeci">global_size_type localToGlobal(const size_type localId) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a0cf00e673b5fa956e42fdcb52165404b"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0cf00e673b5fa956e42fdcb52165404b">dftfe::utils::mpi::MPIPatternP2P::~MPIPatternP2P</a></div><div class="ttdeci">virtual ~MPIPatternP2P()=default</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a0f897b13e30392681614a75e08d83f1e"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0f897b13e30392681614a75e08d83f1e">dftfe::utils::mpi::MPIPatternP2P::d_numTargetProcs</a></div><div class="ttdeci">size_type d_numTargetProcs</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:326</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a110721b1e6aea0e08dca76d8d959f0ae"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a110721b1e6aea0e08dca76d8d959f0ae">dftfe::utils::mpi::MPIPatternP2P::getNumOwnedIndicesForTargetProc</a></div><div class="ttdeci">size_type getNumOwnedIndicesForTargetProc(const size_type procId) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a279c39f8272d4df97504081292914605"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a279c39f8272d4df97504081292914605">dftfe::utils::mpi::MPIPatternP2P::MPIPatternP2P</a></div><div class="ttdeci">MPIPatternP2P(const size_type size)</div><div class="ttdoc">Constructor. This constructor is to create an MPI Pattern for a serial case. This is provided so that...</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a2c31fb840cc600d3bceeacb368869b5c"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a2c31fb840cc600d3bceeacb368869b5c">dftfe::utils::mpi::MPIPatternP2P::thisProcessId</a></div><div class="ttdeci">size_type thisProcessId() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a300070950255d96542870b84dc94f194"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a300070950255d96542870b84dc94f194">dftfe::utils::mpi::MPIPatternP2P::getOwnedLocalIndicesForTargetProcs</a></div><div class="ttdeci">const SizeTypeVector &amp; getOwnedLocalIndicesForTargetProcs() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a337d4240b8dda304237f4ca0e5a2f48e"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a337d4240b8dda304237f4ca0e5a2f48e">dftfe::utils::mpi::MPIPatternP2P::d_flattenedLocalTargetIndices</a></div><div class="ttdeci">SizeTypeVector d_flattenedLocalTargetIndices</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:363</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a3445a9a657fb1fc1c2ef508c549eb116"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a3445a9a657fb1fc1c2ef508c549eb116">dftfe::utils::mpi::MPIPatternP2P::d_ghostIndicesOptimizedIndexSet</a></div><div class="ttdeci">OptimizedIndexSet&lt; global_size_type &gt; d_ghostIndicesOptimizedIndexSet</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:242</div></div>
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+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a4042ea44feb3eef4995519f8e49232a0"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4042ea44feb3eef4995519f8e49232a0">dftfe::utils::mpi::MPIPatternP2P::d_nprocs</a></div><div class="ttdeci">int d_nprocs</div><div class="ttdoc">Number of processors in the MPI Communicator.</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:366</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a4332a5faecf748b236d583c56feb5e54"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4332a5faecf748b236d583c56feb5e54">dftfe::utils::mpi::MPIPatternP2P::getGhostProcIds</a></div><div class="ttdeci">const std::vector&lt; size_type &gt; &amp; getGhostProcIds() const</div></div>
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+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a51ea76e1a0c02cbfe11a885cf7f62b58"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a51ea76e1a0c02cbfe11a885cf7f62b58">dftfe::utils::mpi::MPIPatternP2P::d_ghostIndicesSetSTL</a></div><div class="ttdeci">std::set&lt; global_size_type &gt; d_ghostIndicesSetSTL</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:234</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a52e89faee260fddee14fd8c6412d1056"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a52e89faee260fddee14fd8c6412d1056">dftfe::utils::mpi::MPIPatternP2P::getOwnedLocalIndices</a></div><div class="ttdeci">SizeTypeVector getOwnedLocalIndices(const size_type procId) const</div></div>
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+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a5ce017253677905b9764b9467e7b5ae5"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5ce017253677905b9764b9467e7b5ae5">dftfe::utils::mpi::MPIPatternP2P::d_nGlobalIndices</a></div><div class="ttdeci">global_size_type d_nGlobalIndices</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:374</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a68fb7688f3dbfa750e5c40ef192a7464"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a68fb7688f3dbfa750e5c40ef192a7464">dftfe::utils::mpi::MPIPatternP2P::getTargetProcIds</a></div><div class="ttdeci">const std::vector&lt; size_type &gt; &amp; getTargetProcIds() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a6ee60981b6d41cd29394724e4c582af7"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a6ee60981b6d41cd29394724e4c582af7">dftfe::utils::mpi::MPIPatternP2P::getNumOwnedIndicesForTargetProcs</a></div><div class="ttdeci">const std::vector&lt; size_type &gt; &amp; getNumOwnedIndicesForTargetProcs() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a740ed90d1fffb4125f7525bacaa16215"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a740ed90d1fffb4125f7525bacaa16215">dftfe::utils::mpi::MPIPatternP2P::d_numGhostIndices</a></div><div class="ttdeci">size_type d_numGhostIndices</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:223</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a773f40a3792564b4e57f1071e656a958"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a773f40a3792564b4e57f1071e656a958">dftfe::utils::mpi::MPIPatternP2P::isCompatible</a></div><div class="ttdeci">bool isCompatible(const MPIPatternP2P&lt; memorySpace &gt; &amp;rhs) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a7b63b985635c654ff1854e3a6269b11d"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a7b63b985635c654ff1854e3a6269b11d">dftfe::utils::mpi::MPIPatternP2P::d_flattenedLocalGhostIndices</a></div><div class="ttdeci">SizeTypeVector d_flattenedLocalGhostIndices</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:297</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a7dcb16c07d7c9a49262cf0ef4e1493c4"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a7dcb16c07d7c9a49262cf0ef4e1493c4">dftfe::utils::mpi::MPIPatternP2P::d_targetProcIds</a></div><div class="ttdeci">std::vector&lt; size_type &gt; d_targetProcIds</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:333</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a81f9493179a3fadaba40ba45c9c03942"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a81f9493179a3fadaba40ba45c9c03942">dftfe::utils::mpi::MPIPatternP2P::d_allOwnedRanges</a></div><div class="ttdeci">std::vector&lt; global_size_type &gt; d_allOwnedRanges</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:213</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a82b80390d551c7cb29d42206f08cc044"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a82b80390d551c7cb29d42206f08cc044">dftfe::utils::mpi::MPIPatternP2P::nGlobalIndices</a></div><div class="ttdeci">global_size_type nGlobalIndices() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a8792c5aff7312adb801f76a2171137d8"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a8792c5aff7312adb801f76a2171137d8">dftfe::utils::mpi::MPIPatternP2P::d_numGhostIndicesInGhostProcs</a></div><div class="ttdeci">std::vector&lt; size_type &gt; d_numGhostIndicesInGhostProcs</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:261</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a8ce1d236d9221c7907081c63bfea882d"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a8ce1d236d9221c7907081c63bfea882d">dftfe::utils::mpi::MPIPatternP2P::d_locallyOwnedRange</a></div><div class="ttdeci">std::pair&lt; global_size_type, global_size_type &gt; d_locallyOwnedRange</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:202</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_a98c66a9f2536eef72d7fdbfb08a1f3f2"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a98c66a9f2536eef72d7fdbfb08a1f3f2">dftfe::utils::mpi::MPIPatternP2P::getNumGhostIndicesInProcs</a></div><div class="ttdeci">const std::vector&lt; size_type &gt; &amp; getNumGhostIndicesInProcs() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_aa2f96b19290ef765ff84ca46ef0a23f1"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aa2f96b19290ef765ff84ca46ef0a23f1">dftfe::utils::mpi::MPIPatternP2P::nmpiProcesses</a></div><div class="ttdeci">size_type nmpiProcesses() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_aa5c2eb07ba77efe1c676c31677ecb5c6"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aa5c2eb07ba77efe1c676c31677ecb5c6">dftfe::utils::mpi::MPIPatternP2P::inLocallyOwnedRange</a></div><div class="ttdeci">bool inLocallyOwnedRange(const global_size_type globalId) const</div></div>
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+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_aad7f0c3a7d06dbe6e3f95b6803a2e370"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aad7f0c3a7d06dbe6e3f95b6803a2e370">dftfe::utils::mpi::MPIPatternP2P::localGhostSize</a></div><div class="ttdeci">size_type localGhostSize() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_ab4d284d924bc3917ea71f52e40d8d44e"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ab4d284d924bc3917ea71f52e40d8d44e">dftfe::utils::mpi::MPIPatternP2P::mpiCommunicator</a></div><div class="ttdeci">const MPI_Comm &amp; mpiCommunicator() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_ab511a6d8eff3bdea79fc1b54338c419f"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ab511a6d8eff3bdea79fc1b54338c419f">dftfe::utils::mpi::MPIPatternP2P::d_numOwnedIndicesForTargetProcs</a></div><div class="ttdeci">std::vector&lt; size_type &gt; d_numOwnedIndicesForTargetProcs</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:341</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_abbcf5235cccbcf54a141af1ee76b5e33"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abbcf5235cccbcf54a141af1ee76b5e33">dftfe::utils::mpi::MPIPatternP2P::d_ghostIndices</a></div><div class="ttdeci">std::vector&lt; global_size_type &gt; d_ghostIndices</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:229</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_abcd7af0f089f1eb739da32f4f2550a2d"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abcd7af0f089f1eb739da32f4f2550a2d">dftfe::utils::mpi::MPIPatternP2P::getGhostLocalIndices</a></div><div class="ttdeci">SizeTypeVector getGhostLocalIndices(const size_type procId) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_abf8e6ac472f892abcda0f6c896070ff8"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abf8e6ac472f892abcda0f6c896070ff8">dftfe::utils::mpi::MPIPatternP2P::d_numLocallyOwnedIndices</a></div><div class="ttdeci">size_type d_numLocallyOwnedIndices</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:218</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_ac06633929a7d7e1b456f9086533c4039"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ac06633929a7d7e1b456f9086533c4039">dftfe::utils::mpi::MPIPatternP2P::d_ghostProcIds</a></div><div class="ttdeci">std::vector&lt; size_type &gt; d_ghostProcIds</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:255</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_ad47babcd45738e8339fd59fad47254b4"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ad47babcd45738e8339fd59fad47254b4">dftfe::utils::mpi::MPIPatternP2P::d_localGhostIndicesRanges</a></div><div class="ttdeci">std::vector&lt; size_type &gt; d_localGhostIndicesRanges</div><div class="ttdoc">A vector of size 2 times the number of ghost processors to store the range of local ghost indices tha...</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:319</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_adabbb8f4b98d8dee27e57109ae646176"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#adabbb8f4b98d8dee27e57109ae646176">dftfe::utils::mpi::MPIPatternP2P::d_mpiComm</a></div><div class="ttdeci">MPI_Comm d_mpiComm</div><div class="ttdoc">MPI Communicator object.</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:377</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html_afc0d9e1d3a74ac5b4e47606c350d01f7"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#afc0d9e1d3a74ac5b4e47606c350d01f7">dftfe::utils::mpi::MPIPatternP2P::getGhostIndices</a></div><div class="ttdeci">const std::vector&lt; global_size_type &gt; &amp; getGhostIndices() const</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a576159ff5163d650fdf5bc5e75d35597"><div class="ttname"><a href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></div><div class="ttdeci">unsigned int size_type</div><div class="ttdef"><b>Definition</b> TypeConfig.h:6</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6dc934cc55e22c1fb3da05a9a03352d8"><div class="ttname"><a href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a></div><div class="ttdeci">unsigned long int global_size_type</div><div class="ttdef"><b>Definition</b> TypeConfig.h:7</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+</div>
+<p><a href="_m_p_i_requesters_base_8h_source.html">Go to the source code of this file.</a></p>
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+   </div>
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+</div>
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+  <div class="headertitle"><div class="title">MPIRequestersBase.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_m_p_i_requesters_base_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> * @author Bikash Kanungo</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#ifndef dftfeMPIRequestersBase_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#define dftfeMPIRequestersBase_h</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  {</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <span class="keyword">namespace </span>mpi</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    {</div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html">   32</a></span>      <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html">MPIRequestersBase</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>      {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>        <span class="comment">/*</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">         * @brief A pure virtual class to evaluate the list of rank Ids that the</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">         * current processor needs to send data.</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">         * In a typical case of distributed data (a vector or array), a</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">         * processor needs to communicate part of its part of the data to a</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">         * requesting processor. It is useful for the current processor to know</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">         * apriori which processors it has to send its part of the distributed</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">         * data. This base class provides an interface to indentify the Ids of</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">         * the processors (also known as ranks) that it has to send data to. In</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">         * MPI parlance, the other processors to which this processor needs to</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">         * send data are termed as requesting processors/ranks.</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">         * The actual process of identifying the list of requesting processors</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">         * is  implemented in the derived classes. There are various different</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">         * algorithms with varying computational/communication complexity. Some</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">         * use cases are trivial, for example, (a) a serial case where</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">         * there are no requesting processors, (b) an all-to-all communication</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">         * case where all the other processors are requesting from the</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">         * current proccesor.</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a181c8cb807d38305dafb0eeb3ef92308">   59</a></span>        <span class="keyword">virtual</span> <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a181c8cb807d38305dafb0eeb3ef92308">~MPIRequestersBase</a>() = <span class="keywordflow">default</span>;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>        <span class="keyword">virtual</span> std::vector&lt;size_type&gt;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a7e390ee3eacecc00e4968829fa21bd9f">   61</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a7e390ee3eacecc00e4968829fa21bd9f">getRequestingRankIds</a>() = 0;</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      };</div>
+</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    } <span class="comment">// end of namespace mpi</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>  }   <span class="comment">// end of namespace utils</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="preprocessor">#endif </span><span class="comment">// dftfeMPIRequestersBase_h</span></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html">dftfe::utils::mpi::MPIRequestersBase</a></div><div class="ttdef"><b>Definition</b> MPIRequestersBase.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base_html_a181c8cb807d38305dafb0eeb3ef92308"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a181c8cb807d38305dafb0eeb3ef92308">dftfe::utils::mpi::MPIRequestersBase::~MPIRequestersBase</a></div><div class="ttdeci">virtual ~MPIRequestersBase()=default</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base_html_a7e390ee3eacecc00e4968829fa21bd9f"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a7e390ee3eacecc00e4968829fa21bd9f">dftfe::utils::mpi::MPIRequestersBase::getRequestingRankIds</a></div><div class="ttdeci">virtual std::vector&lt; size_type &gt; getRequestingRankIds()=0</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">MPIRequestersNBX.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;mpi.h&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_m_p_i_requesters_base_8h_source.html">MPIRequestersBase.h</a>&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;set&gt;</code><br />
+<code>#include &lt;memory&gt;</code><br />
+</div>
+<p><a href="_m_p_i_requesters_n_b_x_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html">dftfe::utils::mpi::MPIRequestersNBX</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils" id="r_namespacedftfe_1_1utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a></td></tr>
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+<tr class="memitem:namespacedftfe_1_1utils_1_1mpi" id="r_namespacedftfe_1_1utils_1_1mpi"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a></td></tr>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">MPIRequestersNBX.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_m_p_i_requesters_n_b_x_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> * @author Bikash Kanungo, Sambit Das</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#ifndef dftfeMPIRequestersNBX_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#define dftfeMPIRequestersNBX_h</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="_m_p_i_requesters_base_8h.html">MPIRequestersBase.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;set&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;memory&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>{</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keyword">namespace </span>mpi</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    {</div>
+<div class="foldopen" id="foldopen00037" data-start="{" data-end="};">
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html">   37</a></span>      <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html">MPIRequestersNBX</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html">MPIRequestersBase</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>        <span class="comment">/*</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">         * @brief Implements the Non-blocking Consensus (NBX) algorithm as</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">         * described in the following paper to determine the list of requesting</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">         * processors for the current processors</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">         * @article{hoefler2010scalable,</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">         *   title={Scalable communication protocols for dynamic sparse data</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">         * exchange}, author={Hoefler, Torsten and Siebert, Christian and</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">         * Lumsdaine, Andrew}, journal={ACM Sigplan Notices}, volume={45},</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">         *   number={5},</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">         *   pages={159--168},</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">         *   year={2010},</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">         *   publisher={ACM New York, NY, USA}</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">         * }</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>        <span class="comment">/*</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">         * The following is a brief description of the typical use case</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">         * situation. Each processor has a list of target processors to which it</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">         * wants to send a message (think of it as a message to another</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">         * processor to request some data that is owned by the other processor).</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">         * Similarly, other processors might be requesting the current processor</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">         * for some of the data owned by the current processor. However, the</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">         * current processor has no apriori knowledge of which processors will</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">         * be requesting data from it. The challenge is to utilize the current</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">         * processor&#39;s list of target processors to determine the current</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">         * processor&#39;s requesting processors. In other words, we have to use a</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">         * one way communication information to figure out the other way (its</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">         * dual).</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">         * Perhaps a more concrete example might help. Let&#39;s say, we have a</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">         * vector/array which is distributed across a set of processors.</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">         * Each processors own part of the vector. The ownership is exclusive,</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">         * i.e., a processor is the sole owner of its part of the vector.</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">         * In practice, it means that the processor owns a set of indices of the</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">         * vector. Additionally, the different sets of owning indices across all</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">         * the processors are disjoint. Moreover, the union of the sets across</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">         * all the processors gives the set of indices of the distributed</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">         * vector. However, each processor also needs information on a set of</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">         * non-owned indices (hereafter termed ghost indices) based on the needs</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">         * of the application. Based on the ghost indices, the current processor</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">         * can easily determine the processor where it is owned. These</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">         * processors are termed as target processors to which the current</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">         * processor has to send a request to access the ghost data. Similarly,</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">         * the ghost indices in some other processor might be owned by this</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">         * processor. In that case, the other processor will be sending a</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">         * request to the current processor to access some of its data (data</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">         * which is ghost to the other processor but owned by the current</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">         * processor). But the current processor has no apriori knowledge of</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">         * which processors will be requesting data from it. A knowledge of it</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">         * will help the current processor to prepare for the request of data.</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">         * In cases of sparse communication, that is, where each processor only</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">         * needs to communicate with a small subset of the total number of</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">         * processors, the NBX algorithm offers an algorithm of complexity</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">         * O(log(P)) (where P is the number of processors) to determing the</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">         * list of requesting processors. The algorithm works as follows:</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">         * 1. The current processor sends  nonblocking synchronous message</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">         * (i.e., MPI_ISsend) to all its target processors. Remember that</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">         * the current processor already has information about its target</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">         * processors. Also, note that the status of the  nonblocking</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">         * synchronous send turns to &quot;completed&quot; only when a when</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">         * the message has been received by a receiving processor. Let&#39;s</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">         * call this operation as the &quot;local-send&quot;, as we are sending</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">         * requests to target processors that are locally known by the current</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">         * processor.</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">         * 2. The current processor keeps on doing nonblocking probe for</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">         * incoming message (i.e., MPI_IProbe). The MPI_IProbe checks if there</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">         * is an incoming message matching a given source and tag or not. The</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">         * source is the index of the source processor sending the message and</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">         * tag is an MPI_tag associated with exchange. It does not initiate any</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">         * receive operation , it only verfies whether there is something to be</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">         * received or not. For our purpose, we will use a wildcards</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">         * MPI_ANY_SOURCE and MPI_ANY_TAG, as we just want to know if there is</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">         * an incoming message or not. In the event that there is an incoming</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">         * message (i.e., the MPI_IProbe&#39;s flag is true), we can extract the</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">         * source processor from the status handle of the MPI_IProbe and append</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">         * it to a list that stores the requesting processor IDs. Addtionally,</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">         * in the event that there is an incoming messag, we call a non-blocking</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">         * receive (i.e., MPI_IRecv) to initiate the actual</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">         * reception of the incoming. The MPI_Recv, in turn, will complete</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">         * the status of source processor&#39;s MPI_ISsend through which the</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">         * incoming message was sent to the current processor. Thus, we</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">         * achieve two things over here: we detected a requesting processor</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">         * and we also signaled the requesting processor that we have received</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">         * their message. But this is only job half-done. How do we tell the</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">         * current processor to stop probing for incoming message? And how do</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">         * inform all the processors involved that all the incoming messages</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">         * across all the processors have been received? This kind of problem</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">         * is what is called a Consensus Problem</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">         * (https://en.wikipedia.org/wiki/Consensus_(computer_science)).</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">         * The way to reach the consensus in NBX is a two-step process:</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">         * (a) the current processor checks if all the &quot;local-send&quot;</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">         *     (see #1 above) has been received or not.</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">         *     That is, if the status handle of all its MPI_ISsend have turned</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">         *     to completed or not. If all the local&quot;local-send&quot; have been</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">         *     completed, we initiate a non-blocking barrier (i.e.,</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">         * MPI_IBarrier) on the current processor. This informs the network that</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">         * the current processor has witnessed its part of an event (in this</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">         * case the event is the completion of all its &quot;local-send&quot;). (b) the</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">         * above only informs the network that the all &quot;local-send&quot; of the</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">         *     current processor have been received. But the current processor</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">         * can still have incoming messages to be receieved. Hence, the current</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">         *     processor keeps on probing and receiving incoming messages, until</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">         *     the non-blocking barrier (MPI_IBarrier) (as mentioned</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">         *     above in (a)) has been invoked by all the processors. This can be</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">         *     checked from the status handle of the MPI_IBarrier, which</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">         *     completes only when all processors call it.</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">         *     At a stage when the status of MPI_IBarrier turns to completed,</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment">         *     we know for sure that all the &quot;local-send&quot; of all</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">         *     the processors have been received and that there are no more</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">         *     incoming messages in any processor to be received. Thus, we</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">         *     can now safely terminate the nonblocking probe on all processors.</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">         *</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">         * @note: Since we are only interested in knowing the requesting</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">         * processors for the current processor, we only need token</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">         * MPI sends and receives (e.g., just an integer across) instead</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment">         * of large chunks of data. To that end, we harcode all the send</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">         * and receive buffers to be of integer type</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span> </div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>      <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a3c226ee125cca7b99659fea6fe44876b">  164</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a3c226ee125cca7b99659fea6fe44876b">MPIRequestersNBX</a>(<span class="keyword">const</span> std::vector&lt;size_type&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">targetIDs</a>,</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">comm</a>);</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>        <span class="comment">//</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>        <span class="comment">// default Constructor for serial (without MPI) compilation</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>        <span class="comment">//</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a63da5b468e92b01eb7bd529b50fae7b4">  169</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a63da5b468e92b01eb7bd529b50fae7b4">MPIRequestersNBX</a>() = <span class="keywordflow">default</span>;</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span> </div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>        std::vector&lt;size_type&gt;</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a7def9c106f88f6e3e9806b7a96ffb6bd">  172</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a7def9c106f88f6e3e9806b7a96ffb6bd">getRequestingRankIds</a>() <span class="keyword">override</span>;</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span> </div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>      <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">         * List of processes this processor wants to send requests to.</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a9eccf7d344d6bca7739c628f1d88ba3d">  178</a></span>        std::vector&lt;size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a9eccf7d344d6bca7739c628f1d88ba3d">d_targetIDs</a>;</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment"></span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">         * Buffers for sending requests.</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a80c3ddada24f55799061bdaf38db4cb8">  183</a></span>        std::vector&lt;int&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a80c3ddada24f55799061bdaf38db4cb8">d_sendBuffers</a>;</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment"></span> </div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">         * Requests for sending requests.</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a67be2152c97e45e556c0e865bdfa569a">  188</a></span>        std::vector&lt;MPI_Request&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a67be2152c97e45e556c0e865bdfa569a">d_sendRequests</a>;</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment"></span> </div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">         * Buffers for receiving requests.</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">         * We use a vector of pointers because that</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">         * guarantees that the buffers themselves</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">         * are never moved around in memory, even if the vector is</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">         * resized and consequently its elements (the pointers) are moved</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">         * around.</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#ae6fd6034fdd78867323c4307f29fada6">  198</a></span>        std::vector&lt;std::unique_ptr&lt;int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#ae6fd6034fdd78867323c4307f29fada6">d_recvBuffers</a>;</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment"></span> </div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">         * Requests for receiving requests.</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a134c739435c152b72ca800529851da6d">  203</a></span>        std::vector&lt;std::unique_ptr&lt;MPI_Request&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a134c739435c152b72ca800529851da6d">d_recvRequests</a>;</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span> </div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>        <span class="comment">//</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>        <span class="comment">// request for barrier</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>        <span class="comment">//</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#af44d9360cc05201f6921c4450a4b6f18">  208</a></span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Request</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#af44d9360cc05201f6921c4450a4b6f18">d_barrierRequest</a>;</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span> </div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>        <span class="comment">//</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>        <span class="comment">// MPI communicator</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>        <span class="comment">//</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a88a2988910178add2d1c8c0cc4baf19b">  213</a></span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a88a2988910178add2d1c8c0cc4baf19b">d_comm</a>;</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment"></span> </div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment">         * List of processes who have made a request to this process.</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a37d15703d5e925a20ed8b6a9c4ac5555">  218</a></span>        std::set&lt;size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a37d15703d5e925a20ed8b6a9c4ac5555">d_requestingProcesses</a>;</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span> </div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a9e68d7e9d19fede69f3d74090bb136de">  220</a></span>        <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a9e68d7e9d19fede69f3d74090bb136de">d_numProcessors</a>;</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#afa9579e24b14a4838f791f54ccd8fd6b">  221</a></span>        <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#afa9579e24b14a4838f791f54ccd8fd6b">d_myRank</a>;</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment"></span> </div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">         * Check whether all of message sent from the current processor</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">         * to other processors have been received or not</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>        <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#afe6d8fea4abc84150e1fbc00967d60bf">  228</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#afe6d8fea4abc84150e1fbc00967d60bf">haveAllLocalSendReceived</a>();</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment"></span> </div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">         * Signal to all other processors that for this processor</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">         * all its message sent to other processors have been received.</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">         * This is done nonblocking barrier (i.e., MPI_IBarrier).</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>        <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#ae6eb820306e12ee181fed52c1436acf7">  236</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#ae6eb820306e12ee181fed52c1436acf7">signalLocalSendCompletion</a>();</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment"></span> </div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment">         * Check whether all of the incoming messages from other processors to</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">         * the current processor have been received.</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>        <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a9976370f3a761778aa4f93a219696ddb">  243</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a9976370f3a761778aa4f93a219696ddb">haveAllIncomingMsgsReceived</a>();</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment"></span> </div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">         * Probe for an incoming message and if there is one receive it</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>        <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#acfdf3a750a9e5d713eab717ad2247377">  249</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#acfdf3a750a9e5d713eab717ad2247377">probeAndReceiveIncomingMsg</a>();</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment"></span> </div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">         * Start to sending message to all the target processors</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>        <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#aaa5098493d6e441db02af3e9c3e58315">  255</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#aaa5098493d6e441db02af3e9c3e58315">startLocalSend</a>();</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment"></span> </div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">        /**</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">         * After all processors have received all the incoming messages,</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">         * the MPI data structures can be freed and the received messages</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">         * can be processed.</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">         */</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>        <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a8024f9fd7a865d33a1fed31e10555a84">  263</a></span>        <a class="code hl_function" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a8024f9fd7a865d33a1fed31e10555a84">finish</a>();</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>      };</div>
+</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span> </div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>    } <span class="comment">// end of namespace mpi</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>  }   <span class="comment">// end of namespace utils</span></div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="preprocessor">#endif </span><span class="comment">// dftfeMPIRequestersNBX_h</span></div>
+<div class="ttc" id="a_m_p_i_requesters_base_8h_html"><div class="ttname"><a href="_m_p_i_requesters_base_8h.html">MPIRequestersBase.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html">dftfe::utils::mpi::MPIRequestersBase</a></div><div class="ttdef"><b>Definition</b> MPIRequestersBase.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html">dftfe::utils::mpi::MPIRequestersNBX</a></div><div class="ttdef"><b>Definition</b> MPIRequestersNBX.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x_html_a134c739435c152b72ca800529851da6d"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a134c739435c152b72ca800529851da6d">dftfe::utils::mpi::MPIRequestersNBX::d_recvRequests</a></div><div class="ttdeci">std::vector&lt; std::unique_ptr&lt; MPI_Request &gt; &gt; d_recvRequests</div><div class="ttdef"><b>Definition</b> MPIRequestersNBX.h:203</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x_html_a37d15703d5e925a20ed8b6a9c4ac5555"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a37d15703d5e925a20ed8b6a9c4ac5555">dftfe::utils::mpi::MPIRequestersNBX::d_requestingProcesses</a></div><div class="ttdeci">std::set&lt; size_type &gt; d_requestingProcesses</div><div class="ttdef"><b>Definition</b> MPIRequestersNBX.h:218</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x_html_a3c226ee125cca7b99659fea6fe44876b"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a3c226ee125cca7b99659fea6fe44876b">dftfe::utils::mpi::MPIRequestersNBX::MPIRequestersNBX</a></div><div class="ttdeci">MPIRequestersNBX(const std::vector&lt; size_type &gt; &amp;targetIDs, const MPI_Comm &amp;comm)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x_html_a63da5b468e92b01eb7bd529b50fae7b4"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a63da5b468e92b01eb7bd529b50fae7b4">dftfe::utils::mpi::MPIRequestersNBX::MPIRequestersNBX</a></div><div class="ttdeci">MPIRequestersNBX()=default</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x_html_a67be2152c97e45e556c0e865bdfa569a"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a67be2152c97e45e556c0e865bdfa569a">dftfe::utils::mpi::MPIRequestersNBX::d_sendRequests</a></div><div class="ttdeci">std::vector&lt; MPI_Request &gt; d_sendRequests</div><div class="ttdef"><b>Definition</b> MPIRequestersNBX.h:188</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x_html_a7def9c106f88f6e3e9806b7a96ffb6bd"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a7def9c106f88f6e3e9806b7a96ffb6bd">dftfe::utils::mpi::MPIRequestersNBX::getRequestingRankIds</a></div><div class="ttdeci">std::vector&lt; size_type &gt; getRequestingRankIds() override</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x_html_a8024f9fd7a865d33a1fed31e10555a84"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a8024f9fd7a865d33a1fed31e10555a84">dftfe::utils::mpi::MPIRequestersNBX::finish</a></div><div class="ttdeci">void finish()</div></div>
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+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x_html_a88a2988910178add2d1c8c0cc4baf19b"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a88a2988910178add2d1c8c0cc4baf19b">dftfe::utils::mpi::MPIRequestersNBX::d_comm</a></div><div class="ttdeci">const MPI_Comm &amp; d_comm</div><div class="ttdef"><b>Definition</b> MPIRequestersNBX.h:213</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#enum-members">Enumerations</a>  </div>
+  <div class="headertitle"><div class="title">MPITags.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;cstdint&gt;</code><br />
+<code>#include &lt;mpi.h&gt;</code><br />
+</div>
+<p><a href="_m_p_i_tags_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils" id="r_namespacedftfe_1_1utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils_1_1mpi" id="r_namespacedftfe_1_1utils_1_1mpi"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
+Enumerations</h2></td></tr>
+<tr class="memitem:a0de142e88f623d0095015e05b96808f5" id="r_a0de142e88f623d0095015e05b96808f5"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5">dftfe::utils::mpi::MPITags</a> : std::uint16_t { <br />
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+, <a class="el" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5a5c507bae40f4bed228358a245fad9c5d">dftfe::utils::mpi::MPI_REQUESTERS_NBX_TAG</a>
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+, <a class="el" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5af02ebfce5378ba6102d041f3b917247d">dftfe::utils::mpi::MPI_P2P_COMMUNICATOR_SCATTER_TAG</a>
+, <br />
+&#160;&#160;<a class="el" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5a0f1d6e66b71390d689d95d500b20df13">dftfe::utils::mpi::MPI_P2P_COMMUNICATOR_GATHER_TAG</a> = MPI_P2P_COMMUNICATOR_SCATTER_TAG + 200
+<br />
+ }</td></tr>
+<tr class="separator:a0de142e88f623d0095015e05b96808f5"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
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+  <div class="headertitle"><div class="title">MPITags.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_m_p_i_tags_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> * @author Bikash Kanungo, Sambit Das</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#ifndef dftfeMPITags_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#define dftfeMPITags_h</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;cstdint&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span> </div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>{</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keyword">namespace </span>mpi</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    {</div>
+<div class="foldopen" id="foldopen00037" data-start="{" data-end="};">
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5">   37</a></span>      <span class="keyword">enum class</span> <a class="code hl_enumeration" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5">MPITags</a> : std::uint16_t</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5aca6c6d77288fa7def2204455ba7a47fb">DUMMY_MPI_TAG</a> = 100,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5a5c507bae40f4bed228358a245fad9c5d">MPI_REQUESTERS_NBX_TAG</a>,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5a64d36eadb62e3a3d13e9829ad3df9d93">MPI_P2P_PATTERN_TAG</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5af02ebfce5378ba6102d041f3b917247d">MPI_P2P_COMMUNICATOR_SCATTER_TAG</a>,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5a0f1d6e66b71390d689d95d500b20df13">MPI_P2P_COMMUNICATOR_GATHER_TAG</a> = <a class="code hl_enumvalue" href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5af02ebfce5378ba6102d041f3b917247d">MPI_P2P_COMMUNICATOR_SCATTER_TAG</a> + 200</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      };</div>
+</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    } <span class="comment">// end of namespace mpi</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>  }   <span class="comment">// end of namespace utils</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="preprocessor">#endif </span><span class="comment">// dftfeMPITags_h</span></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_1_1mpi_html_a0de142e88f623d0095015e05b96808f5"><div class="ttname"><a href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5">dftfe::utils::mpi::MPITags</a></div><div class="ttdeci">MPITags</div><div class="ttdef"><b>Definition</b> MPITags.h:38</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_1_1mpi_html_a0de142e88f623d0095015e05b96808f5a0f1d6e66b71390d689d95d500b20df13"><div class="ttname"><a href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5a0f1d6e66b71390d689d95d500b20df13">dftfe::utils::mpi::MPITags::MPI_P2P_COMMUNICATOR_GATHER_TAG</a></div><div class="ttdeci">@ MPI_P2P_COMMUNICATOR_GATHER_TAG</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_1_1mpi_html_a0de142e88f623d0095015e05b96808f5a5c507bae40f4bed228358a245fad9c5d"><div class="ttname"><a href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5a5c507bae40f4bed228358a245fad9c5d">dftfe::utils::mpi::MPITags::MPI_REQUESTERS_NBX_TAG</a></div><div class="ttdeci">@ MPI_REQUESTERS_NBX_TAG</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_1_1mpi_html_a0de142e88f623d0095015e05b96808f5a64d36eadb62e3a3d13e9829ad3df9d93"><div class="ttname"><a href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5a64d36eadb62e3a3d13e9829ad3df9d93">dftfe::utils::mpi::MPITags::MPI_P2P_PATTERN_TAG</a></div><div class="ttdeci">@ MPI_P2P_PATTERN_TAG</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_1_1mpi_html_a0de142e88f623d0095015e05b96808f5aca6c6d77288fa7def2204455ba7a47fb"><div class="ttname"><a href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5aca6c6d77288fa7def2204455ba7a47fb">dftfe::utils::mpi::MPITags::DUMMY_MPI_TAG</a></div><div class="ttdeci">@ DUMMY_MPI_TAG</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_1_1mpi_html_a0de142e88f623d0095015e05b96808f5af02ebfce5378ba6102d041f3b917247d"><div class="ttname"><a href="namespacedftfe_1_1utils_1_1mpi.html#a0de142e88f623d0095015e05b96808f5af02ebfce5378ba6102d041f3b917247d">dftfe::utils::mpi::MPITags::MPI_P2P_COMMUNICATOR_SCATTER_TAG</a></div><div class="ttdeci">@ MPI_P2P_COMMUNICATOR_SCATTER_TAG</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/_m_p_i_write_on_file_8h.html b/_m_p_i_write_on_file_8h.html
new file mode 100644
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+});
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+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">MPIWriteOnFile.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="_composite_data_8h_source.html">CompositeData.h</a>&quot;</code><br />
+<code>#include &lt;string&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+</div>
+<p><a href="_m_p_i_write_on_file_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dft_utils_1_1_m_p_i_write_on_file.html">dftfe::dftUtils::MPIWriteOnFile</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1dft_utils" id="r_namespacedftfe_1_1dft_utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1dft_utils.html">dftfe::dftUtils</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1dft_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains repeatedly used functions in the KSDFT calculations. <br /></td></tr>
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diff --git a/_m_p_i_write_on_file_8h_source.html b/_m_p_i_write_on_file_8h_source.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">MPIWriteOnFile.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_m_p_i_write_on_file_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">//</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">// -------------------------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">//</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// Copyright (c) 2017-2023 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">//</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">//</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">//</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">// --------------------------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">//</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">// @author nelrufus, vishal subramanian</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment">//</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#ifndef DFTFE_MPIWRITEONFILE_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#define DFTFE_MPIWRITEONFILE_H</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="_composite_data_8h.html">CompositeData.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;string&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">namespace </span>dftUtils</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {</div>
+<div class="foldopen" id="foldopen00031" data-start="{" data-end="};">
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_m_p_i_write_on_file.html">   31</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1_m_p_i_write_on_file.html">MPIWriteOnFile</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_m_p_i_write_on_file.html#a6ae19a4cb6c3303caf0a22caeed07e2e">   35</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_m_p_i_write_on_file.html#a6ae19a4cb6c3303caf0a22caeed07e2e">writeData</a>(<span class="keyword">const</span> std::vector&lt;CompositeData *&gt; &amp;data,</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>                <span class="keyword">const</span> std::string &amp;                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>);</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    };</div>
+</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>  } <span class="comment">// namespace dftUtils</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_MPIWRITEONFILE_H</span></div>
+<div class="ttc" id="a_composite_data_8h_html"><div class="ttname"><a href="_composite_data_8h.html">CompositeData.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_m_p_i_write_on_file_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_m_p_i_write_on_file.html">dftfe::dftUtils::MPIWriteOnFile</a></div><div class="ttdef"><b>Definition</b> MPIWriteOnFile.h:32</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_m_p_i_write_on_file_html_a6ae19a4cb6c3303caf0a22caeed07e2e"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_m_p_i_write_on_file.html#a6ae19a4cb6c3303caf0a22caeed07e2e">dftfe::dftUtils::MPIWriteOnFile::writeData</a></div><div class="ttdeci">static void writeData(const std::vector&lt; CompositeData * &gt; &amp;data, const std::string &amp;fileName, const MPI_Comm &amp;mpiComm)</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+  <div class="headertitle"><div class="title">MemoryManager.h File Reference</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+</div>
+<p><a href="_memory_manager_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
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+  <div class="headertitle"><div class="title">MemoryManager.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_memory_manager_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="preprocessor">#ifndef dftfeMemoryManager_h</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="preprocessor">#define dftfeMemoryManager_h</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span> </div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span> </div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span>{</div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span>  {</div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span>    <span class="comment">// MemoryManager</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType, MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00016" data-start="{" data-end="};">
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_manager.html">   16</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_manager.html">MemoryManager</a></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span>    {</div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_manager.html#a981500905019ef9b78e56d5713aade52">   20</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager.html#a981500905019ef9b78e56d5713aade52">allocate</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> **<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>);</div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_manager.html#a767c87fd102f8ad10e29a5e62aec0a53">   23</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager.html#a767c87fd102f8ad10e29a5e62aec0a53">deallocate</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>);</div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_manager.html#ad5d17986a3964b33f5aa37d15e4ccce7">   26</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager.html#ad5d17986a3964b33f5aa37d15e4ccce7">set</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>);</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>    };</div>
+</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="foldopen" id="foldopen00030" data-start="{" data-end="};">
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html">   30</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_manager.html">MemoryManager</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">HOST</a>&gt;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    {</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#af201536ce4ca5abc9a6dca688881817a">   34</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#af201536ce4ca5abc9a6dca688881817a">allocate</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> **<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>);</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#ae104e0f016121fb3f39a2da72e6330d7">   37</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#ae104e0f016121fb3f39a2da72e6330d7">deallocate</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>);</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span> </div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#aff907288187735001abc95b677255651">   40</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#aff907288187735001abc95b677255651">set</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>);</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    };</div>
+</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_manager.html">MemoryManager</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">HOST_PINNED</a>&gt;</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    {</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager.html#a981500905019ef9b78e56d5713aade52">allocate</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> **<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>);</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager.html#a767c87fd102f8ad10e29a5e62aec0a53">deallocate</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>);</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager.html#ad5d17986a3964b33f5aa37d15e4ccce7">set</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>);</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    };</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    <span class="keyword">class </span>MemoryManager&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">DEVICE</a>&gt;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>    {</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager.html#a981500905019ef9b78e56d5713aade52">allocate</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> **<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>);</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager.html#a767c87fd102f8ad10e29a5e62aec0a53">deallocate</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>);</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_manager.html#ad5d17986a3964b33f5aa37d15e4ccce7">set</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>);</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    };</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>  }    <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span> </div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4_html_ae104e0f016121fb3f39a2da72e6330d7"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#ae104e0f016121fb3f39a2da72e6330d7">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;::deallocate</a></div><div class="ttdeci">static void deallocate(ValueType *ptr)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4_html_af201536ce4ca5abc9a6dca688881817a"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#af201536ce4ca5abc9a6dca688881817a">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;::allocate</a></div><div class="ttdeci">static void allocate(std::size_t size, ValueType **ptr)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4_html_aff907288187735001abc95b677255651"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#aff907288187735001abc95b677255651">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;::set</a></div><div class="ttdeci">static void set(std::size_t size, ValueType *ptr, ValueType val)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_manager_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager</a></div><div class="ttdef"><b>Definition</b> MemoryManager.h:17</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_manager_html_a767c87fd102f8ad10e29a5e62aec0a53"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_manager.html#a767c87fd102f8ad10e29a5e62aec0a53">dftfe::utils::MemoryManager::deallocate</a></div><div class="ttdeci">static void deallocate(ValueType *ptr)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_manager_html_a981500905019ef9b78e56d5713aade52"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_manager.html#a981500905019ef9b78e56d5713aade52">dftfe::utils::MemoryManager::allocate</a></div><div class="ttdeci">static void allocate(std::size_t size, ValueType **ptr)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_manager_html_ad5d17986a3964b33f5aa37d15e4ccce7"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_manager.html#ad5d17986a3964b33f5aa37d15e4ccce7">dftfe::utils::MemoryManager::set</a></div><div class="ttdeci">static void set(std::size_t size, ValueType *ptr, ValueType val)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">dftfe::utils::MemorySpace::HOST_PINNED</a></div><div class="ttdeci">@ HOST_PINNED</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#enum-members">Enumerations</a>  </div>
+  <div class="headertitle"><div class="title">MemorySpaceType.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><a href="_memory_space_type_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils" id="r_namespacedftfe_1_1utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
+Enumerations</h2></td></tr>
+<tr class="memitem:a70cf7f171e9701571a428ad0fa1bf341" id="r_a70cf7f171e9701571a428ad0fa1bf341"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> { <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::HOST</a>
+, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">dftfe::utils::HOST_PINNED</a>
+, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::DEVICE</a>
+ }</td></tr>
+<tr class="separator:a70cf7f171e9701571a428ad0fa1bf341"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">MemorySpaceType.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_memory_space_type_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> * @author Ian C. Lin., Sambit Das</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#ifndef dftfeMemorySpaceType_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#define dftfeMemorySpaceType_h</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  {</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <span class="comment">// MemorySpace</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="comment">//</span></div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
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+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">HOST</a>,</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">HOST_PINNED</a>,</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">DEVICE</a></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>    };</div>
+</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span> </div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="preprocessor">#endif </span><span class="comment">// dftfeMemorySpaceType_h</span></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">dftfe::utils::MemorySpace::HOST_PINNED</a></div><div class="ttdeci">@ HOST_PINNED</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<div id="MSearchResultsWindow">
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">MemoryStorage.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="_memory_manager_8h_source.html">MemoryManager.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &quot;../utils/MemoryStorage.t.cc&quot;</code><br />
+</div>
+<p><a href="_memory_storage_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1utils" id="r_namespacedftfe_1_1utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:ac07cb0a5493ca0895396e428081a1cfe" id="r_ac07cb0a5493ca0895396e428081a1cfe"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">utils::MemorySpace</a> memorySpaceDst&gt; </td></tr>
+<tr class="memitem:ac07cb0a5493ca0895396e428081a1cfe"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a> &gt;&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1utils.html#ac07cb0a5493ca0895396e428081a1cfe">dftfe::utils::memoryStorageFromSTL</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">src</a>)</td></tr>
+<tr class="memdesc:ac07cb0a5493ca0895396e428081a1cfe"><td class="mdescLeft">&#160;</td><td class="mdescRight">Create a MemoryStorage object from an input C++ STL vector.  <br /></td></tr>
+<tr class="separator:ac07cb0a5493ca0895396e428081a1cfe"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+  <div class="headertitle"><div class="title">MemoryStorage.h</div></div>
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+<div class="contents">
+<a href="_memory_storage_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment"> * @author Ian C. Lin, Sambit Das.</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#ifndef dftfeMemoryStorage_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#define dftfeMemoryStorage_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_manager_8h.html">MemoryManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType, dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html">   32</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    {<span class="comment"></span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">       * @brief A class template to provide an interface that can act similar to</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">       * STL vectors but with different MemorySpace---</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">       * HOST (cpu) , DEVICE (gpu), etc,.</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">       * @tparam ValueType The underlying value type for the MemoryStorage</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">       *  (e.g., int, double, complex&lt;double&gt;, etc.)</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">       * @tparam memorySpace The memory space in which the MemoryStorage needs</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">       *  to reside</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>      <span class="comment">// typedefs</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a97c178a2da2ff077b51f84b5fbf33003">   50</a></span>      <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>        <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#a97c178a2da2ff077b51f84b5fbf33003">value_type</a>;</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a922fa608ce2a2e4b1e2e91616d3f09f0">   51</a></span>      <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *      <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#a922fa608ce2a2e4b1e2e91616d3f09f0">pointer</a>;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a2f15bec864198b311348b924d8e81eb9">   52</a></span>      <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &amp;      <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#a2f15bec864198b311348b924d8e81eb9">reference</a>;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#aaee050daa72355825f91816d3b938e3b">   53</a></span>      <span class="keyword">typedef</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &amp;<a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#aaee050daa72355825f91816d3b938e3b">const_reference</a>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a24dd6fe5c4072fc009b6714e5ee36006">   54</a></span>      <span class="keyword">typedef</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *      <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#a24dd6fe5c4072fc009b6714e5ee36006">iterator</a>;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#ac513760c004d528c08047207c4e08974">   55</a></span>      <span class="keyword">typedef</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#ac513760c004d528c08047207c4e08974">const_iterator</a>;</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a816f1f06c424a9ec07b0eab4d265cad5">   58</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a816f1f06c424a9ec07b0eab4d265cad5">MemoryStorage</a>() = <span class="keywordflow">default</span>;</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment"></span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">       * @brief Copy constructor for a MemoryStorage</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">       * @param[in] u MemoryStorage object to copy from</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#af890cefee7279d03543554a16d313a95">   64</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#af890cefee7279d03543554a16d313a95">MemoryStorage</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment"></span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">       * @brief Move constructor for a Vector</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">       * @param[in] u Vector object to move from</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#ac37d91fae881c7aaffae5661c90a2910">   70</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#ac37d91fae881c7aaffae5661c90a2910">MemoryStorage</a>(<a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> &amp;&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>) <span class="keyword">noexcept</span>;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment"></span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">       * @brief Constructor for Vector with size and initial value arguments</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">       * @param[in] size size of the Vector</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">       * @param[in] initVal initial value of elements of the Vector</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a6889f89771c30ae23fe588ff35c63bb3">   77</a></span>      <span class="keyword">explicit</span> <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a6889f89771c30ae23fe588ff35c63bb3">MemoryStorage</a>(std::size_t <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a8eb4504f8bee0b28881f0d65604f9f7e">size</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a> = 0);</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment"></span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">       * @brief Destructor</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a5a81d138956b331642b19958251138e2">   82</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a5a81d138956b331642b19958251138e2">~MemoryStorage</a>();</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment"></span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">       * @brief clear and set to d_data to nullptr</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a998f773c54881aa83edf83a21bf7d4a5">   88</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a998f773c54881aa83edf83a21bf7d4a5">clear</a>();</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment"></span> </div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">       * @brief Set all the entries to a given value</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">       * @param[in] val The value to which the entries are to be set</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#ac04a60dba8d4cda976bcad4c1af8c4d5">   96</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#ac04a60dba8d4cda976bcad4c1af8c4d5">setValue</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>);</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment"></span> </div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">       * @brief Return iterator pointing to the beginning of point</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">       * data.</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">       * @returns Iterator pointing to the beginning of Vector.</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iterator</a></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#aeae2e55c0e10f389bc65f700c6611719">  105</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#aeae2e55c0e10f389bc65f700c6611719">begin</a>();</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment"></span> </div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">       * @brief Return iterator pointing to the beginning of Vector</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">       * data.</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">       * @returns Constant iterator pointing to the beginning of</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">       * Vector.</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const_iterator</a></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a4ce210642221751dccbecd13fe305b4d">  115</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a4ce210642221751dccbecd13fe305b4d">begin</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment"></span> </div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">       * @brief Return iterator pointing to the end of Vector data.</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">       * @returns Iterator pointing to the end of Vector.</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iterator</a></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a6cfcdefa08c9fe96f230a1bd97b9e881">  123</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a6cfcdefa08c9fe96f230a1bd97b9e881">end</a>();</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment"></span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">       * @brief Return iterator pointing to the end of Vector data.</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">       * @returns Constant iterator pointing to the end of</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">       * Vector.</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const_iterator</a></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a018363f19becdf162dc02901cfda21a8">  132</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a018363f19becdf162dc02901cfda21a8">end</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span> </div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment"></span> </div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">       * @brief Copy assignment operator</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">       * @param[in] rhs the rhs Vector from which to copy</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">       * @returns reference to the lhs Vector</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> &amp;</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#ac4e3dd36624251164ff929fe6e67a71b">  141</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#ac4e3dd36624251164ff929fe6e67a71b">operator=</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>);</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span> </div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment"></span> </div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">       * @brief Move assignment constructor</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">       * @param[in] rhs the rhs Vector from which to move</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">       * @returns reference to the lhs Vector</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> &amp;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a0c57b7d1e9e4c9f95c3dbdd73fff9f0a">  150</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a0c57b7d1e9e4c9f95c3dbdd73fff9f0a">operator=</a>(<a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> &amp;&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>) <span class="keyword">noexcept</span>;</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment"></span> </div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">       * @brief Operator to get a reference to a element of the Vector</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">       * @param[in] i is the index to the element of the Vector</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">       * @returns reference to the element of the Vector</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">       * @throws exception if i &gt;= size of the Vector</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#abea95dd493fb885a5e5cc04d4dcb6a9a">  158</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">reference</a> <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#abea95dd493fb885a5e5cc04d4dcb6a9a">operator[]</a>(std::size_t <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>);</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment"></span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">       * @brief Operator to get a const reference to a element of the Vector</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">       * @param[in] i is the index to the element of the Vector</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">       * @returns const reference to the element of the Vector</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">       * @throws exception if i &gt;= size of the Vector</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a67dd18067d1916d6cbb2f43e188854e8">  166</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const_reference</a> <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a67dd18067d1916d6cbb2f43e188854e8">operator[]</a>(std::size_t <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span> </div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a673649b25448f73587021f756761aea0">  169</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a673649b25448f73587021f756761aea0">swap</a>(<a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>);</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment"></span> </div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">       * @brief Deallocates and then resizes Vector with new size</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">       * and initial value arguments</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">       * @param[in] size size of the Vector</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">       * @param[in] initVal initial value of elements of the Vector</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a444af8c7c6a92f83b0db6422075ac9b8">  178</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a444af8c7c6a92f83b0db6422075ac9b8">resize</a>(std::size_t <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a8eb4504f8bee0b28881f0d65604f9f7e">size</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>());</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment"></span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">       * @brief Returns the dimension of the Vector</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">       * @returns size of the Vector</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>      std::size_t</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a8eb4504f8bee0b28881f0d65604f9f7e">  185</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#a8eb4504f8bee0b28881f0d65604f9f7e">size</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment"></span> </div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">       * @brief Return the raw pointer to the Vector</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">       * @return pointer to data</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#aac3f583e6cc54e0deaf65d8ef6a23c59">  192</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#aac3f583e6cc54e0deaf65d8ef6a23c59">data</a>() <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">noexcept</a>;</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment"></span> </div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">       * @brief Return the raw pointer to the Vector without modifying the values</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">       * @return pointer to const data</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#aae2837b289ac474e333828e48c9aa2d4">  199</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#aac3f583e6cc54e0deaf65d8ef6a23c59">data</a>() <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">noexcept</a>;</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment"></span> </div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">       * @brief Copies the data to a MemoryStorage object in a different memory space.</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">       * This provides a seamless interface to copy back and forth between</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">       * memory spaces , including between the same memory spaces.</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">       * @note The destination MemoryStorage must be pre-allocated appropriately</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">       * @tparam memorySpaceDst memory space of the destination MemoryStorage</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">       * @param[in] dstMemoryStorage reference to the destination</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">       *  MemoryStorage. It must be pre-allocated appropriately</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">       * @param[out] dstMemoryStorage reference to the destination</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">       *  MemoryStorage with the data copied into it</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">       * @throw utils::LengthError exception if the size of dstMemoryStorage is</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment">       * less than underlying MemoryStorage</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">template</a> &lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a>&gt;</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">  218</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">copyTo</a>(<a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstMemoryStorage</a>) <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a>;</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment"></span> </div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">       * @brief Copies the data to a MemoryStorage object in a different memory space.</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">       * This provides a seamless interface to copy back and forth between</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">       * memory spaces , including between the same memory spaces. This is a</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">       * more granular version of the above copyTo function as it provides</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">       * transfer from a specific portion of the source MemoryStorage to a</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">       * specific portion of the destination MemoryStorage.</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">       * @note The destination MemoryStorage must be pre-allocated appropriately</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">       * @tparam memorySpaceDst memory space of the destination MemoryStorage</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">       * @param[in] dstMemoryStorage reference to the destination</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">       *  MemoryStorage. It must be pre-allocated appropriately</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">       * @param[in] N number of entries of the source MemoryStorage</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">       *  that needs to be copied to the destination MemoryStorage</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment">       * @param[in] srcOffset offset relative to the start of the source</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">       *  MemoryStorage from which we need to copy data</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">       * @param[in] dstOffset offset relative to the start of the destination</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment">       *  MemoryStorage to which we need to copy data</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment">       * @param[out] dstMemoryStorage reference to the destination</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">       *  MemoryStorage with the data copied into it</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment">       * @throw utils::LengthError exception if the size of dstMemoryStorage is</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span><span class="comment">       * less than N + dstOffset</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment">       * @throw utils::LengthError exception if the size of underlying</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">       * MemoryStorage is less than N + srcOffset</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">template</a> &lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a>&gt;</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#ad64d52585f5234363ed700f06ff03e8f">  248</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">copyTo</a>(<a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstMemoryStorage</a>,</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>                         N,</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">srcOffset</a>,</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstOffset</a>) <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a>;</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment"></span> </div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">       * @brief Copies data from a MemoryStorage object in a different memory space.</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">       * This provides a seamless interface to copy back and forth between</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment">       * memory spaces, including between the same memory spaces.</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">       * @note The MemoryStorage must be pre-allocated appropriately</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">       * @tparam memorySpaceSrc memory space of the source MemoryStorage</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">       *  from which to copy</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment">       * @param[in] srcMemoryStorage reference to the source</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">       *  MemoryStorage</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment">       * @throw utils::LengthError exception if the size of underlying</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">       * MemoryStorage is less than size of srcMemoryStorage</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">template</a> &lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a>&gt;</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#af9ade9288f870cce7544f80003760b26">  269</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#af9ade9288f870cce7544f80003760b26">copyFrom</a>(</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">srcMemoryStorage</a>);</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span><span class="comment"></span> </div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">       * @brief Copies data from a MemoryStorage object in a different memory space.</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment">       * This provides a seamless interface to copy back and forth between</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">       * memory spaces, including between the same memory spaces.</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment">       * This is a more granular version of the above copyFrom function as it</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">       * provides transfer from a specific portion of the source MemoryStorage</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment">       * to a specific portion of the destination MemoryStorage.</span></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment">       * @note The MemoryStorage must be pre-allocated appropriately</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment">       * @tparam memorySpaceSrc memory space of the source MemoryStorage</span></div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment">       *  from which to copy</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment">       * @param[in] srcMemoryStorage reference to the source</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment">       *  MemoryStorage</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment">       * @param[in] N number of entries of the source MemoryStorage</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span><span class="comment">       *  that needs to be copied to the destination MemoryStorage</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span><span class="comment">       * @param[in] srcOffset offset relative to the start of the source</span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span><span class="comment">       *  MemoryStorage from which we need to copy data</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment">       * @param[in] dstOffset offset relative to the start of the destination</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">       *  MemoryStorage to which we need to copy data</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">       * @throw utils::LengthError exception if the size of srcMemoryStorage is</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">       * less than N + srcOffset</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span><span class="comment">       * @throw utils::LengthError exception if the size of underlying</span></div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment">       * MemoryStorage is less than N + dstOffset</span></div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">template</a> &lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a>&gt;</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#aa75314324b8f615f44076c05d14548e4">  299</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#af9ade9288f870cce7544f80003760b26">copyFrom</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">srcMemoryStorage</a>,</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>                               N,</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">srcOffset</a>,</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstOffset</a>);</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span><span class="comment"></span> </div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment">       * @brief Copies the data to a memory pointed by a raw pointer</span></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment">       * This provides a seamless interface to copy back and forth between</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment">       * memory spaces, including between the same memory spaces.</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span><span class="comment">       * @note The destination pointer must be pre-allocated to be</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment">       * at least of the size of the MemoryStorage</span></div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment">       * @tparam memorySpaceDst memory space of the destination pointer</span></div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment">       * @param[in] dst pointer to the destination. It must be pre-allocated</span></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment">       * appropriately</span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span><span class="comment">       * @param[out] dst pointer to the destination with the data copied into it</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">template</a> &lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a>&gt;</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#ae809a6c181b268ab01db861062cfc7df">  319</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">copyTo</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>) <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a>;</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span><span class="comment"></span> </div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span><span class="comment">       * @brief Copies the data to a memory pointer by a raw pointer.</span></div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span><span class="comment">       * This provides a seamless interface to copy back and forth between</span></div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span><span class="comment">       * memory spaces , including between the same memory spaces. This is a</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="comment">       * more granular version of the above copyTo function as it provides</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span><span class="comment">       * transfer from a specific portion of the source MemoryStorage to a</span></div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span><span class="comment">       * specific portion of the destination pointer.</span></div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment">       * @note The destination pointer must be pre-allocated to be at least</span></div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment">       * of the size N + dstOffset</span></div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment">       * @tparam memorySpaceDst memory space of the destination pointer</span></div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment">       * @param[in] dst pointer to the destination. It must be pre-allocated</span></div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment">       * appropriately</span></div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span><span class="comment">       * @param[in] N number of entries of the source MemoryStorage</span></div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment">       *  that needs to be copied to the destination pointer</span></div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">       * @param[in] srcOffset offset relative to the start of the source</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment">       *  MemoryStorage from which we need to copy data</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span><span class="comment">       * @param[in] dstOffset offset relative to the start of the destination</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="comment">       *  pointer to which we need to copy data</span></div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span><span class="comment">       * @param[out] dst pointer to the destination with the data copied into it</span></div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span><span class="comment">       * @throw utils::LengthError exception if the size of the MemoryStorage is</span></div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span><span class="comment">       * less than N + srcOffset</span></div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">template</a> &lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a>&gt;</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a3f8379532d334499cbd863fa0021fd2b">  347</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">copyTo</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span> N,</div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">srcOffset</a>,</div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstOffset</a>) <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a>;</div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span><span class="comment"></span> </div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span><span class="comment">       * @brief Copies data from a memory pointed by a raw pointer into</span></div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span><span class="comment">       * the MemoryStorage object.</span></div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span><span class="comment">       * This provides a seamless interface to copy back and forth between</span></div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span><span class="comment">       * memory spaces, including between the same memory spaces.</span></div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span><span class="comment">       * @note The src pointer must point to a memory chunk that is at least the</span></div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span><span class="comment">       * size of the MemoryStorage</span></div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span><span class="comment">       * @tparam memorySpaceSrc memory space of the source pointer</span></div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span><span class="comment">       *  from which to copy</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span><span class="comment">       * @param[in] src pointer to the source memory</span></div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">template</a> &lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a>&gt;</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a9657794073bad0c6084e8c07c14bda52">  367</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#af9ade9288f870cce7544f80003760b26">copyFrom</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>);</div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span><span class="comment"></span> </div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span><span class="comment">       * @brief Copies data from a memory pointer by a raw pointer into the MemoryStorage object.</span></div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span><span class="comment">       * This provides a seamless interface to copy back and forth between</span></div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span><span class="comment">       * memory spaces, including between the same memory spaces.</span></div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span><span class="comment">       * This is a more granular version of the above copyFrom function as it</span></div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span><span class="comment">       * provides transfer from a specific portion of the source memory</span></div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span><span class="comment">       * to a specific portion of the destination MemoryStorage.</span></div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span><span class="comment">       * @note The src pointer must point to a memory chunk that is at least</span></div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span><span class="comment">       * the size of N + srcOffset</span></div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span><span class="comment">       * @tparam memorySpaceSrc memory space of the source pointer</span></div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span><span class="comment">       *  from which to copy</span></div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span><span class="comment">       * @param[in] src pointer to the source memory</span></div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span><span class="comment">       * @param[in] N number of entries of the source pointer</span></div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span><span class="comment">       *  that needs to be copied to the destination MemoryStorage</span></div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span><span class="comment">       * @param[in] srcOffset offset relative to the start of the source</span></div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span><span class="comment">       *  pointer from which we need to copy data</span></div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span><span class="comment">       * @param[in] dstOffset offset relative to the start of the destination</span></div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span><span class="comment">       *  MemoryStorage to which we need to copy data</span></div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span><span class="comment">       * @throw utils::LengthError exception if the size of the MemoryStorage is</span></div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span><span class="comment">       * less than N + dstOffset</span></div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">template</a> &lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a>&gt;</div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a8686cf2bd24fbeffbaf9c98a842dddea">  394</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#af9ade9288f870cce7544f80003760b26">copyFrom</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span> N,</div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">srcOffset</a>,</div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstOffset</a>);</div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span><span class="comment"></span> </div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span><span class="comment">       * @brief Copies the data to a C++ STL vector, which always resides in</span></div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span><span class="comment">       * the CPU. This provides a seamless interface to copy from any memory</span></div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span><span class="comment">       * space to a C++ STL vector, including the case where source memory space</span></div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span><span class="comment">       * is HOST (i.e., it resides on the CPU)</span></div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span><span class="comment">       * @param[in] dst reference to the destination C++ STL vector to which</span></div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span><span class="comment">       *  the data needs to be copied.</span></div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span><span class="comment">       * @param[out] dst reference to the destination C++ STL vector with</span></div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span><span class="comment">       * the data copied into it</span></div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span><span class="comment">       * @note If the size of the dst vector is less than the the size of</span></div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span><span class="comment">       * the underlying MemoryStorage, it will be resized. Thus, for performance</span></div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span><span class="comment">       * reasons, it is recommened that the dst STL vector be pre-allocated</span></div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span><span class="comment">       * appropriately.</span></div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a520ba319687f1105bf4a6f5ae1ffc759">  415</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">copyTo</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>) <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a>;</div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span><span class="comment"></span> </div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span><span class="comment">       * @brief Copies the data to a C++ STL vector, which always resides in</span></div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span><span class="comment">       * the CPU. This provides a seamless interface to copy from any memory</span></div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span><span class="comment">       * space to a C++ STL vector, including the case where source memory space</span></div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span><span class="comment">       * is HOST (i.e., it resides on the CPU).</span></div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span><span class="comment">       * This is a more granular version of the above copyToSTL function as it</span></div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span><span class="comment">       * provides transfer from a specific portion of the MemoryStorage</span></div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span><span class="comment">       * to a specific portion of the destination STL vector.</span></div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span><span class="comment">       * @param[in] dst reference to the destination C++ STL vector to which</span></div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span><span class="comment">       *  the data needs to be copied.</span></div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span><span class="comment">       * @note If the size of the dst vector is less than the the size of</span></div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span><span class="comment">       * the underlying memory storage, it will be resized. Thus, for</span></div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span><span class="comment">       * performance reasons it is recommened to should be allocated</span></div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span><span class="comment">       * appropriately.</span></div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span><span class="comment">       * @param[in] N number of entries of the source MemoryStorage</span></div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span><span class="comment">       *  that needs to be copied to the destination pointer</span></div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span><span class="comment">       * @param[in] srcOffset offset relative to the start of the source</span></div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span><span class="comment">       *  MemoryStorage from which we need to copy data</span></div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span><span class="comment">       * @param[in] dstOffset offset relative to the start of the STL vector</span></div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span><span class="comment">       *  to which we need to copy data</span></div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span><span class="comment">       * @param[out] dst reference to the destination C++ STL vector with</span></div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span><span class="comment">       * the data copied into it</span></div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span><span class="comment">       * @throw utils::LengthError exception if the size of the MemoryStorage is</span></div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span><span class="comment">       * less than N + srcOffset</span></div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span><span class="comment">       * @note If the size of the dst vector is less N + srcOffset, it will be resized.</span></div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span><span class="comment">       *  Thus, for performance reasons, it is recommened that the dst STL</span></div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span><span class="comment">       * vector be allocated appropriately.</span></div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#afc3b0a0320dc03097b77a2182259eda3">  447</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">copyTo</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>       N,</div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">srcOffset</a>,</div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno">  450</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstOffset</a>) <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a>;</div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span><span class="comment"></span> </div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span><span class="comment">       * @brief Copies data from a C++ STL vector to the MemoryStorage object,</span></div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span><span class="comment">       * which always resides on a CPU. This provides a seamless interface to</span></div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span><span class="comment">       * copy from any memory space, including the case where the same memory</span></div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span><span class="comment">       * spaces is HOST(i.e., the MemoryStorage is on CPU).</span></div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span><span class="comment">       * @param[in] src const reference to the source C++ STL vector from which</span></div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span><span class="comment">       *  the data needs to be copied.</span></div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span><span class="comment">       * @throw utils::LengthError exception if the size of the MemoryStorage is</span></div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span><span class="comment">       * less than the size of the src</span></div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#aa4943b20cfcde137c1258950ded0b6ce">  465</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#af9ade9288f870cce7544f80003760b26">copyFrom</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>);</div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span><span class="comment"></span> </div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno">  468</span><span class="comment">       * @brief Copies data from a C++ STL vector to the MemoryStorage object,</span></div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span><span class="comment">       * which always resides on a CPU. This provides a seamless interface to</span></div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span><span class="comment">       * copy from any memory space, including the case where the same memory</span></div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span><span class="comment">       * spaces is HOST(i.e., the MemoryStorage is on CPU). This is a more</span></div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span><span class="comment">       * granular version of the above copyFromSTL function as it provides</span></div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span><span class="comment">       * transfer from a specific portion of the source STL vector to to a</span></div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span><span class="comment">       * specific portion of the destination MemoryStorage.</span></div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span><span class="comment">       * @param[in] src const reference to the source C++ STL vector from which</span></div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span><span class="comment">       *  the data needs to be copied.</span></div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span><span class="comment">       * @param[in] N number of entries of the source pointer</span></div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span><span class="comment">       *  that needs to be copied to the destination MemoryStorage</span></div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno">  480</span><span class="comment">       * @param[in] srcOffset offset relative to the start of the source STL</span></div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span><span class="comment">       *  vector from which we need to copy data</span></div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span><span class="comment">       * @param[in] dstOffset offset relative to the start of the destination</span></div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span><span class="comment">       *  MemoryStorage to which we need to copy data</span></div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span><span class="comment">       * @throw utils::LengthError exception if the size of src is less than</span></div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno">  485</span><span class="comment">       * N + srcOffset</span></div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno">  486</span><span class="comment">       * @throw utils::LengthError exception if the size of the MemoryStorage</span></div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span><span class="comment">       * is less thant N + dstOffset</span></div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno">  489</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a994cab8adfaf2185ea6cc428d7d76011">  491</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_storage.html#af9ade9288f870cce7544f80003760b26">copyFrom</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno">  492</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>             N,</div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">srcOffset</a>,</div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dstOffset</a>);</div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span> </div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span> </div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">private</a>:</div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a9099d9430af7f5dfb9c3ffbdead39adb">  498</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> * <a class="code hl_variable" href="classdftfe_1_1utils_1_1_memory_storage.html#a9099d9430af7f5dfb9c3ffbdead39adb">d_data</a> = <span class="keywordtype">nullptr</span>;</div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_storage.html#a56dcd948533b248845d62b3e28fab890">  499</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<span class="keywordtype">size_t</span> <a class="code hl_variable" href="classdftfe_1_1utils_1_1_memory_storage.html#a56dcd948533b248845d62b3e28fab890">d_size</a> = 0;</div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span>    };</div>
+</div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno">  501</span> </div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno">  502</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno">  503</span>    <span class="comment">// helper functions</span></div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno">  504</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno">  505</span><span class="comment"></span> </div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno">  506</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span><span class="comment">     * @brief Create a MemoryStorage object from an input C++ STL vector</span></div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span><span class="comment">     * @param[in] src Input C++ STL vector from which the MemoryStorage</span></div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno">  509</span><span class="comment">     *  object is to be created</span></div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span><span class="comment">     * @return A MemoryStorage object containing the data in the input C++</span></div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span><span class="comment">     *  STL vector</span></div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno">  512</span><span class="comment">     * @tparam ValueType Datatype of the underlying data in MemoryStorage</span></div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span><span class="comment">     *  as well as C++ STL vector (e.g., int, double, float, complex&lt;double&gt;,</span></div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno">  514</span><span class="comment">     *  etc)</span></div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span><span class="comment">     * @tparam memorySpaceDst MemorySpace (e.g. HOST, DEVICE, HOST_PINNED, etc)</span></div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span><span class="comment">     * where the output MemoryStorage object should reside</span></div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">template</a> &lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a>&gt;</div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a>&gt;</div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1utils.html#ac07cb0a5493ca0895396e428081a1cfe">  520</a></span>    <a class="code hl_function" href="namespacedftfe_1_1utils.html#ac07cb0a5493ca0895396e428081a1cfe">memoryStorageFromSTL</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>);</div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno">  521</span> </div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span> </div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span><span class="preprocessor">#include &quot;../utils/MemoryStorage.t.cc&quot;</span></div>
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno">  526</span> </div>
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno">  527</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_memory_manager_8h_html"><div class="ttname"><a href="_memory_manager_8h.html">MemoryManager.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a018363f19becdf162dc02901cfda21a8"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a018363f19becdf162dc02901cfda21a8">dftfe::utils::MemoryStorage::end</a></div><div class="ttdeci">const_iterator end() const</div><div class="ttdoc">Return iterator pointing to the end of Vector data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a0c57b7d1e9e4c9f95c3dbdd73fff9f0a"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a0c57b7d1e9e4c9f95c3dbdd73fff9f0a">dftfe::utils::MemoryStorage::operator=</a></div><div class="ttdeci">MemoryStorage &amp; operator=(MemoryStorage &amp;&amp;rhs) noexcept</div><div class="ttdoc">Move assignment constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a24dd6fe5c4072fc009b6714e5ee36006"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a24dd6fe5c4072fc009b6714e5ee36006">dftfe::utils::MemoryStorage::iterator</a></div><div class="ttdeci">ValueType * iterator</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:54</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a2f15bec864198b311348b924d8e81eb9"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a2f15bec864198b311348b924d8e81eb9">dftfe::utils::MemoryStorage::reference</a></div><div class="ttdeci">ValueType &amp; reference</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:52</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a444af8c7c6a92f83b0db6422075ac9b8"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a444af8c7c6a92f83b0db6422075ac9b8">dftfe::utils::MemoryStorage::resize</a></div><div class="ttdeci">void resize(std::size_t size, ValueType initVal=ValueType())</div><div class="ttdoc">Deallocates and then resizes Vector with new size and initial value arguments.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a4ce210642221751dccbecd13fe305b4d"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a4ce210642221751dccbecd13fe305b4d">dftfe::utils::MemoryStorage::begin</a></div><div class="ttdeci">const_iterator begin() const</div><div class="ttdoc">Return iterator pointing to the beginning of Vector data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a56dcd948533b248845d62b3e28fab890"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a56dcd948533b248845d62b3e28fab890">dftfe::utils::MemoryStorage::d_size</a></div><div class="ttdeci">std::size_t d_size</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:499</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a5a81d138956b331642b19958251138e2"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a5a81d138956b331642b19958251138e2">dftfe::utils::MemoryStorage::~MemoryStorage</a></div><div class="ttdeci">~MemoryStorage()</div><div class="ttdoc">Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a673649b25448f73587021f756761aea0"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a673649b25448f73587021f756761aea0">dftfe::utils::MemoryStorage::swap</a></div><div class="ttdeci">void swap(MemoryStorage &amp;rhs)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a67dd18067d1916d6cbb2f43e188854e8"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a67dd18067d1916d6cbb2f43e188854e8">dftfe::utils::MemoryStorage::operator[]</a></div><div class="ttdeci">const_reference operator[](std::size_t i) const</div><div class="ttdoc">Operator to get a const reference to a element of the Vector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a6889f89771c30ae23fe588ff35c63bb3"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a6889f89771c30ae23fe588ff35c63bb3">dftfe::utils::MemoryStorage::MemoryStorage</a></div><div class="ttdeci">MemoryStorage(std::size_t size, ValueType initVal=0)</div><div class="ttdoc">Constructor for Vector with size and initial value arguments.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a6cfcdefa08c9fe96f230a1bd97b9e881"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a6cfcdefa08c9fe96f230a1bd97b9e881">dftfe::utils::MemoryStorage::end</a></div><div class="ttdeci">iterator end()</div><div class="ttdoc">Return iterator pointing to the end of Vector data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a816f1f06c424a9ec07b0eab4d265cad5"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a816f1f06c424a9ec07b0eab4d265cad5">dftfe::utils::MemoryStorage::MemoryStorage</a></div><div class="ttdeci">MemoryStorage()=default</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a8eb4504f8bee0b28881f0d65604f9f7e"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a8eb4504f8bee0b28881f0d65604f9f7e">dftfe::utils::MemoryStorage::size</a></div><div class="ttdeci">std::size_t size() const</div><div class="ttdoc">Returns the dimension of the Vector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a9099d9430af7f5dfb9c3ffbdead39adb"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a9099d9430af7f5dfb9c3ffbdead39adb">dftfe::utils::MemoryStorage::d_data</a></div><div class="ttdeci">ValueType * d_data</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:498</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a922fa608ce2a2e4b1e2e91616d3f09f0"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a922fa608ce2a2e4b1e2e91616d3f09f0">dftfe::utils::MemoryStorage::pointer</a></div><div class="ttdeci">ValueType * pointer</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:51</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a97c178a2da2ff077b51f84b5fbf33003"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a97c178a2da2ff077b51f84b5fbf33003">dftfe::utils::MemoryStorage::value_type</a></div><div class="ttdeci">ValueType value_type</div><div class="ttdoc">A class template to provide an interface that can act similar to STL vectors but with different Memor...</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:50</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a998f773c54881aa83edf83a21bf7d4a5"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a998f773c54881aa83edf83a21bf7d4a5">dftfe::utils::MemoryStorage::clear</a></div><div class="ttdeci">void clear()</div><div class="ttdoc">clear and set to d_data to nullptr</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_aac3f583e6cc54e0deaf65d8ef6a23c59"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#aac3f583e6cc54e0deaf65d8ef6a23c59">dftfe::utils::MemoryStorage::data</a></div><div class="ttdeci">ValueType * data() noexcept</div><div class="ttdoc">Return the raw pointer to the Vector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_aaee050daa72355825f91816d3b938e3b"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#aaee050daa72355825f91816d3b938e3b">dftfe::utils::MemoryStorage::const_reference</a></div><div class="ttdeci">const ValueType &amp; const_reference</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:53</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_abea95dd493fb885a5e5cc04d4dcb6a9a"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#abea95dd493fb885a5e5cc04d4dcb6a9a">dftfe::utils::MemoryStorage::operator[]</a></div><div class="ttdeci">reference operator[](std::size_t i)</div><div class="ttdoc">Operator to get a reference to a element of the Vector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_ac04a60dba8d4cda976bcad4c1af8c4d5"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#ac04a60dba8d4cda976bcad4c1af8c4d5">dftfe::utils::MemoryStorage::setValue</a></div><div class="ttdeci">void setValue(const ValueType val)</div><div class="ttdoc">Set all the entries to a given value.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_ac37d91fae881c7aaffae5661c90a2910"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#ac37d91fae881c7aaffae5661c90a2910">dftfe::utils::MemoryStorage::MemoryStorage</a></div><div class="ttdeci">MemoryStorage(MemoryStorage &amp;&amp;u) noexcept</div><div class="ttdoc">Move constructor for a Vector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_ac4e3dd36624251164ff929fe6e67a71b"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#ac4e3dd36624251164ff929fe6e67a71b">dftfe::utils::MemoryStorage::operator=</a></div><div class="ttdeci">MemoryStorage &amp; operator=(const MemoryStorage &amp;rhs)</div><div class="ttdoc">Copy assignment operator.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_ac513760c004d528c08047207c4e08974"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#ac513760c004d528c08047207c4e08974">dftfe::utils::MemoryStorage::const_iterator</a></div><div class="ttdeci">const ValueType * const_iterator</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_ae58b42050a422a237bd2c93ff22414bb"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">dftfe::utils::MemoryStorage::copyTo</a></div><div class="ttdeci">void copyTo(MemoryStorage&lt; ValueType, memorySpaceDst &gt; &amp;dstMemoryStorage) const</div><div class="ttdoc">Copies the data to a MemoryStorage object in a different memory space. This provides a seamless inter...</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_aeae2e55c0e10f389bc65f700c6611719"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#aeae2e55c0e10f389bc65f700c6611719">dftfe::utils::MemoryStorage::begin</a></div><div class="ttdeci">iterator begin()</div><div class="ttdoc">Return iterator pointing to the beginning of point data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_af890cefee7279d03543554a16d313a95"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#af890cefee7279d03543554a16d313a95">dftfe::utils::MemoryStorage::MemoryStorage</a></div><div class="ttdeci">MemoryStorage(const MemoryStorage &amp;u)</div><div class="ttdoc">Copy constructor for a MemoryStorage.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_af9ade9288f870cce7544f80003760b26"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#af9ade9288f870cce7544f80003760b26">dftfe::utils::MemoryStorage::copyFrom</a></div><div class="ttdeci">void copyFrom(const MemoryStorage&lt; ValueType, memorySpaceSrc &gt; &amp;srcMemoryStorage)</div><div class="ttdoc">Copies data from a MemoryStorage object in a different memory space. This provides a seamless interfa...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_ac07cb0a5493ca0895396e428081a1cfe"><div class="ttname"><a href="namespacedftfe_1_1utils.html#ac07cb0a5493ca0895396e428081a1cfe">dftfe::utils::memoryStorageFromSTL</a></div><div class="ttdeci">MemoryStorage&lt; ValueType, memorySpaceDst &gt; memoryStorageFromSTL(const std::vector&lt; ValueType &gt; &amp;src)</div><div class="ttdoc">Create a MemoryStorage object from an input C++ STL vector.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &quot;../utils/MemoryTransfer.t.cc&quot;</code><br />
+</div>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html">dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a></td></tr>
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+<a href="_memory_transfer_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment"> * @author Ian C. Lin, Sambit Das</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#ifndef dftfeMemoryTransfer_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#define dftfeMemoryTransfer_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="keyword">template</span> &lt;MemorySpace memorySpaceDst, MemorySpace memorySpaceSrc&gt;</div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_transfer.html">   32</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_transfer.html">MemoryTransfer</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">       * @brief Copy array from the memory space of source to the memory space of destination</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">       * @param size the length of the array</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">       * @param dst pointer to the destination</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">       * @param src pointer to the source</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">   43</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>);</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    };</div>
+</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="foldopen" id="foldopen00047" data-start="{" data-end="};">
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html">   47</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_transfer.html">MemoryTransfer</a>&lt;<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">HOST</a>, <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">MemorySpace::HOST</a>&gt;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    {</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html#a336d7a356fef3808cfef07baecb9931e">   52</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html#a336d7a356fef3808cfef07baecb9931e">copy</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>);</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    };</div>
+</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_transfer.html">MemoryTransfer</a>&lt;<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">HOST</a>, <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">MemorySpace::HOST_PINNED</a>&gt;</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>    {</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>);</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    };</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span> </div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>    <span class="keyword">class </span>MemoryTransfer&lt;<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">HOST</a>, <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    {</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>);</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>    };</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span> </div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>    <span class="keyword">class </span>MemoryTransfer&lt;<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">HOST_PINNED</a>, <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">MemorySpace::HOST</a>&gt;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    {</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, ValueType *dst, <span class="keyword">const</span> ValueType *src);</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    };</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    <span class="keyword">class </span>MemoryTransfer&lt;<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">HOST_PINNED</a>, <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">MemorySpace::HOST_PINNED</a>&gt;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    {</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, ValueType *dst, <span class="keyword">const</span> ValueType *src);</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>    };</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span> </div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keyword">class </span>MemoryTransfer&lt;<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">HOST_PINNED</a>, <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    {</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, ValueType *dst, <span class="keyword">const</span> ValueType *src);</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>    };</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span> </div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    <span class="keyword">class </span>MemoryTransfer&lt;<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">DEVICE</a>, <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">MemorySpace::HOST</a>&gt;</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>    {</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, ValueType *dst, <span class="keyword">const</span> ValueType *src);</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>    };</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span> </div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>    <span class="keyword">class </span>MemoryTransfer&lt;<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">DEVICE</a>, <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">MemorySpace::HOST_PINNED</a>&gt;</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    {</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, ValueType *dst, <span class="keyword">const</span> ValueType *src);</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>    };</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>    <span class="keyword">template</span> &lt;&gt;</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>    <span class="keyword">class </span>MemoryTransfer&lt;<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">DEVICE</a>, <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>    {</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>      <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, ValueType *dst, <span class="keyword">const</span> ValueType *src);</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>    };</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>  }    <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="preprocessor">#include &quot;../utils/MemoryTransfer.t.cc&quot;</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span> </div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="preprocessor">#endif </span><span class="comment">// dftfeMemoryTransfer_h</span></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4_html_a336d7a356fef3808cfef07baecb9931e"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html#a336d7a356fef3808cfef07baecb9931e">dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;::copy</a></div><div class="ttdeci">static void copy(std::size_t size, ValueType *dst, const ValueType *src)</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_transfer_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_transfer.html">dftfe::utils::MemoryTransfer</a></div><div class="ttdef"><b>Definition</b> MemoryTransfer.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_transfer_html_a243d3f87405eb1503456f85ab9d1fbd1"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">dftfe::utils::MemoryTransfer::copy</a></div><div class="ttdeci">static void copy(std::size_t size, ValueType *dst, const ValueType *src)</div><div class="ttdoc">Copy array from the memory space of source to the memory space of destination.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ac018c446839606eb033754630abaf31a">dftfe::utils::MemorySpace::HOST_PINNED</a></div><div class="ttdeci">@ HOST_PINNED</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">MemoryTransferKernelsDevice.h File Reference</div></div>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">MemoryTransferKernelsDevice.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_memory_transfer_kernels_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment"> * @author Sambit Das</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#ifndef dftfeMemoryTransferKernelsDevice_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#define dftfeMemoryTransferKernelsDevice_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#  include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="keyword">namespace </span>memoryTransferKernelsDevice</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    {<span class="comment"></span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">       * @brief Copy array from device to host</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">       * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      deviceMemcpyD2H(<span class="keywordtype">void</span> *dst, <span class="keyword">const</span> <span class="keywordtype">void</span> *src, std::size_t count);</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment"></span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">       * @brief Copy array from device to device</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">       * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>      deviceMemcpyD2D(<span class="keywordtype">void</span> *dst, <span class="keyword">const</span> <span class="keywordtype">void</span> *src, std::size_t count);</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment"></span> </div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">       * @brief Copy array from host to device</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">       * @param count The memory size in bytes of the array</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      deviceMemcpyH2D(<span class="keywordtype">void</span> *dst, <span class="keyword">const</span> <span class="keywordtype">void</span> *src, std::size_t count);</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    }; <span class="comment">// namespace memoryTransferKernelsDevice</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>  }    <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="preprocessor">#endif </span><span class="comment">// dftfeMemoryTransferKernels_h</span></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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diff --git a/_multi_vector_8h.html b/_multi_vector_8h.html
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</table>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="nav-path" class="navpath">
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">MultiVector.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_storage_8h_source.html">MemoryStorage.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_m_p_i_pattern_p2_p_8h_source.html">MPIPatternP2P.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_m_p_i_communicator_p2_p_8h_source.html">MPICommunicatorP2P.h</a>&gt;</code><br />
+<code>#include &lt;memory&gt;</code><br />
+<code>#include &lt;deal.II/lac/la_parallel_vector.h&gt;</code><br />
+<code>#include &quot;../src/linAlg/MultiVector.t.cc&quot;</code><br />
+</div>
+<p><a href="_multi_vector_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">An class template to encapsulate a MultiVector. A MultiVector is a collection of <picture><source srcset="form_22_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N$" src="form_22.png"/></picture> vectors belonging to the same finite-dimensional vector space, where usual notion of vector size denotes the dimension of the vector space. Note that this in the mathematical sense and not in the sense of an multi-dimensional array.The MultiVector is stored contiguously with the vector index being the fastest index, or in other words a matrix of size <picture><source srcset="form_23_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M \times N$" src="form_23.png"/></picture> in row major format with <picture><source srcset="form_24_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M $" src="form_24.png"/></picture> denoting the dimension of the vector space (size of individual vector).  <a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1linear_algebra" id="r_namespacedftfe_1_1linear_algebra"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra.html">dftfe::linearAlgebra</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a80a955ddf22b83a2c100b958504010f2" id="r_a80a955ddf22b83a2c100b958504010f2"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">utils::MemorySpace</a> memorySpace&gt; </td></tr>
+<tr class="memitem:a80a955ddf22b83a2c100b958504010f2"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra.html#a80a955ddf22b83a2c100b958504010f2">dftfe::linearAlgebra::createMultiVectorFromDealiiPartitioner</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Utilities::MPI::Partitioner &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> numVectors, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">multiVector</a>)</td></tr>
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+<a href="_multi_vector_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> * @author Sambit Das, Bikash Kanungo</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#ifndef dftfeMultiVector_h</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#define dftfeMultiVector_h</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_storage_8h.html">MemoryStorage.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;<a class="code" href="_m_p_i_pattern_p2_p_8h.html">MPIPatternP2P.h</a>&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;<a class="code" href="_m_p_i_communicator_p2_p_8h.html">MPICommunicatorP2P.h</a>&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;memory&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;deal.II/lac/la_parallel_vector.h&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>{</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">namespace </span>linearAlgebra</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @brief An class template to encapsulate a MultiVector.</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * A MultiVector is a collection of \f$N\f$ vectors belonging to the same</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     * finite-dimensional vector space, where usual notion of vector size</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * denotes the dimension of the vector space. Note that this in the</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     * mathematical sense and not in the sense of an multi-dimensional array.The</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * MultiVector is stored contiguously with the vector index being the</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * fastest index, or in other words a matrix of size \f$M \times N\f$ in row</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * major format with \f$M \f$ denoting the dimension of the vector space</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * (size of individual vector).</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * This class handles both serial and distributed MultiVector</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * in a unfied way. There are different constructors provided for the</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * serial and distributed case.</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * The serial MultiVector, as the name suggests, resides entirely in a</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * processor.</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * The distributed MultiVector, on the other hand, is distributed across a</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * set of processors. The storage of each of the \f$N\f$ vectors in the</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * distributed MultiVector in a processor follows along similar lines to</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     * a distributed Vector object and comprises of two parts:</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     *   1. &lt;b&gt;locally owned part&lt;/b&gt;: A part of the distribute MultiVector,</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * defined through a contiguous range of indices \f$[a,b)\f$ (\f$a\f$ is</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * included, but \f$b\f$ is not), for which the current processor is the</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * sole owner. The size of the locally owned part (i.e., \f$b-a\f$) is</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * termed as \e locallyOwnedSize. Note that the range of indices that</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * comprises the locally owned part (i.e., \f$[a,b)\f$) is same for all the</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * \f$N\f$ vectors in the MultiVector</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     *   2. &lt;b&gt;ghost part&lt;/b&gt;: Part of the MultiVector, defined</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     *      through a set of ghost indices, that are owned by other processors.</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * The size of ghost indices for each vector is termed as \e ghostSize. Note</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * that the set of indices that define the ghost indices are same for all</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * the \f$N\f$ vectors in the MultiVector</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * The global size of each vector in the distributed MultiVector</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * (i.e., the number of unique indices across all the processors) is simply</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     * termed as \e size. Additionally, we define \e localSize = \e</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * locallyOwnedSize + \e ghostSize.</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     * We handle the serial MultiVector as a special case of the distributed</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     * MultiVector, wherein \e size = \e locallyOwnedSize and \e ghostSize = 0.</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     * @note While typically one would link to an MPI library while compiling this class,</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * care is taken to seamlessly allow usage of this class even while not</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     * linking to an MPI library. To do so, we have our own MPI wrappers that</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     * redirect to the MPI library&#39;s function calls and definitions while</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     * linking to an MPI library. While not linking to an MPI library, the MPI</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     * wrappers provide equivalent functions and definitions that mimic the MPI</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     * functions and definitions, albeit for a single processor. This allows the</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     * user of this class to seamlessly switch between linking and de-linking to</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * an MPI library without any change in the code and with the expected</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     * behavior.</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     * @note Note that the case of not linking to an MPI library and the case of</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * creating a serial mult-Vector are two independent things. One can still</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     * create a serial MultiVector while linking to an MPI library and</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     * running the code across multipe processors. That is, one can create a</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     * serial MultiVector in one or more than one of the set of processors used</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * when running in parallel. Internally, we handle this by using</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     * MPI_COMM_SELF as our MPI_Comm for the serial MultiVector (i.e., the</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * processor does self communication). However, while not linking to an MPI</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     * library (which by definition means running on a single processor), there</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     * is no notion of communication (neither with self nor with other</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     * processors). In such case, both serial and distributed mult-Vector mean</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * the same thing and the MPI wrappers ensure the expected behavior (i.e.,</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * the behavior of a MultiVector while using just one processor)</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     * @tparam template parameter ValueType defines underlying datatype being stored</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     *  in the MultiVector (i.e., int, double, complex&lt;double&gt;, etc.)</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     * @tparam template parameter memorySpace defines the MemorySpace (i.e., HOST or</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     * DEVICE) in which the MultiVector must reside.</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * @note Broadly, there are two ways of constructing a distributed MultiVector.</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     *  1. [&lt;b&gt;Prefered and efficient approach&lt;/b&gt;] The first approach takes a</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     *     pointer to an MPIPatternP2P as an input argument (along with other</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     * arguments). The MPIPatternP2P, in turn, contains all the information</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     *     regarding the locally owned and ghost part of the MultiVector as well</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     * as the interaction map between processors. This is the most efficient way</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * of constructing a distributed MultiVector as it allows for reusing of an</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     *     already constructed MPIPatternP2P.</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     *  2. [&lt;b&gt; Expensive approach&lt;/b&gt;] The second approach takes in the</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     *     locally owned, ghost indices or the total number of indices</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     *     across all the processors and internally creates an</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     *     MPIPatternP2P object. Given that the creation of an MPIPatternP2P is</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     *     expensive, this route of constructing a distributed MultiVector</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     *     &lt;b&gt;should&lt;/b&gt; be avoided.</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType, dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00126" data-start="{" data-end="};">
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">  126</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>    {</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      <span class="comment">// typedefs</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ae010c684c6667ef6ffa3db74b6413fef">  132</a></span>      <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">Storage</a>    = <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, memorySpace&gt;</a>;</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adf02402cff1443685e5843f22b97b1d5">  133</a></span>      <span class="keyword">using </span><a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adf02402cff1443685e5843f22b97b1d5">value_type</a> = <span class="keyword">typename</span> <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#a97c178a2da2ff077b51f84b5fbf33003">Storage::value_type</a>;</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad353c903ffc473ca6c9bac280ded910d">  134</a></span>      <span class="keyword">using </span><a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad353c903ffc473ca6c9bac280ded910d">pointer</a>    = <span class="keyword">typename</span> <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#a922fa608ce2a2e4b1e2e91616d3f09f0">Storage::pointer</a>;</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeea85bae38644c63b80fb6ba6d695a5f">  135</a></span>      <span class="keyword">using </span><a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeea85bae38644c63b80fb6ba6d695a5f">reference</a>  = <span class="keyword">typename</span> <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#a2f15bec864198b311348b924d8e81eb9">Storage::reference</a>;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2bf4b104f134d0b779481b45a09c1068">  136</a></span>      <span class="keyword">using </span><a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2bf4b104f134d0b779481b45a09c1068">const_reference</a> = <span class="keyword">typename</span> <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#aaee050daa72355825f91816d3b938e3b">Storage::const_reference</a>;</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a68ade957d1d1d3dff51c24f3e3095366">  137</a></span>      <span class="keyword">using </span><a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a68ade957d1d1d3dff51c24f3e3095366">iterator</a>        = <span class="keyword">typename</span> <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#a24dd6fe5c4072fc009b6714e5ee36006">Storage::iterator</a>;</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abf5239a637f4c71499d80dc3a06600ed">  138</a></span>      <span class="keyword">using </span><a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abf5239a637f4c71499d80dc3a06600ed">const_iterator</a>  = <span class="keyword">typename</span> <a class="code hl_typedef" href="classdftfe_1_1utils_1_1_memory_storage.html#ac513760c004d528c08047207c4e08974">Storage::const_iterator</a>;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">       * @brief Default Constructor</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9df1033e595ed9efe7ff76c17b486565">  144</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9df1033e595ed9efe7ff76c17b486565">MultiVector</a>() = <span class="keywordflow">default</span>;</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment"></span> </div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">       * @brief Default Destructor</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a87a40ed298ce1f602e794a4e64b20981">  149</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a87a40ed298ce1f602e794a4e64b20981">~MultiVector</a>() = <span class="keywordflow">default</span>;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment"></span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">       * @brief Constructor for \b serial MultiVector with vector size, number of vectors and initial value arguments</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">       * @param[in] size size of each vector in the MultiVector</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">       * @param[in] numVectors number of vectors in the MultiVector</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">       * @param[in] initVal initial value of elements of the MultiVector</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a3fed8a898375baa72b4893812938291c">  158</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a3fed8a898375baa72b4893812938291c">MultiVector</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> size,</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>,</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a> = 0);</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment"></span> </div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">       * @brief Constructor for a \serial MultiVector with a predefined</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">       * MultiVector::Storage (i.e., utils::MemoryStorage).</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">       * This constructor transfers the ownership of the input Storage to the</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">       * MultiVector. This is useful when one does not want to allocate new</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">       * memory and instead use memory allocated in the MultiVector::Storage</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">       * (i.e., utils::MemoryStorage).</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">       * The \e locallyOwnedSize, \e ghostSize, etc., are automatically set</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">       * using the size of the input Storage object.</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">       * @param[in] storage unique_ptr to MultiVector::Storage whose ownership</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">       * is to be transfered to the MultiVector</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">       * @param[in] numVectors number of vectors in the MultiVector</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">       * @note This Constructor transfers the ownership from the input</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">       * unique_ptr \p storage to the internal data member of the MultiVector.</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">       * Thus, after the function call \p storage will point to NULL and any</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">       * access through \p storage will lead to &lt;b&gt;undefined behavior&lt;/b&gt;.</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adc396828ef298de8c6bcad7a04e87375">  181</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adc396828ef298de8c6bcad7a04e87375">MultiVector</a>(</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>        std::unique_ptr&lt;<span class="keyword">typename</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MultiVector&lt;ValueType, memorySpace&gt;::Storage</a>&gt;</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">storage</a>,</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>);</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment"></span> </div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">       * @brief Constructor for a \b distributed MultiVector based on an input MPIPatternP2P.</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">       * @param[in] mpiPatternP2P A shared_ptr to const MPIPatternP2P</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">       * based on which the distributed MultiVector will be created.</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">       * @param[in] numVectors number of vectors in the MultiVector</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">       * @param[in] initVal value with which the MultiVector shoud be</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">       * initialized</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a63d7db19987c9f2b9b41824f22f86e7d">  195</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a63d7db19987c9f2b9b41824f22f86e7d">MultiVector</a>(std::shared_ptr&lt;<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>                                  mpiPatternP2P,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>,</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a> = 0);</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment"></span> </div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">       * @brief Constructor for a \b distributed MultiVector with a predefined</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">       * MultiVector::Storage (i.e., utils::MemoryStorage) and MPIPatternP2P.</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">       * This constructor transfers the ownership of the input Storage to the</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">       * MultiVector. This is useful when one does not want to allocate new</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">       * memory and instead use memory allocated in the input</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">       * MultiVector::Storage (i.e., utils::MemoryStorage).</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">       * @param[in] storage unique_ptr to MultiVector::Storage whose ownership</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">       * is to be transfered to the MultiVector</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">       * @param[in] mpiPatternP2P A shared_ptr to const MPIPatternP2P</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">       * based on which the distributed MultiVector will be created.</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">       * @param[in] numVectors number of vectors in the MultiVector</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment">       * @note This Constructor transfers the ownership from the input</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment">       * unique_ptr \p storage to the internal data member of the MultiVector.</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment">       * Thus, after the function call \p storage will point to NULL and any</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment">       * access through \p storage will lead to &lt;b&gt;undefined behavior&lt;/b&gt;.</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af08086ba7cb2c37c63e7ae9ff64ec465">  220</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af08086ba7cb2c37c63e7ae9ff64ec465">MultiVector</a>(</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>        std::unique_ptr&lt;<span class="keyword">typename</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">MultiVector&lt;ValueType, memorySpace&gt;::Storage</a>&gt;</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">storage</a>,</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>        std::shared_ptr&lt;<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>                        mpiPatternP2P,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>);</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment"></span> </div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">       * @brief Constructor for a \distributed MultiVector based on locally</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment">       * owned and ghost indices.</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">       * @note This way of construction is expensive. One should use the other</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">       * constructor based on an input MPIPatternP2P as far as possible.</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">       * @param[in] locallyOwnedRange a pair \f$(a,b)\f$ which defines a range</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">       * of indices (continuous) that are owned by the current processor.</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment">       * @param[in] ghostIndices vector containing an ordered set of ghost</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">       * indices (ordered in increasing order and non-repeating)</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">       * @param[in] mpiComm MPI_Comm object associated with the group</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment">       * of processors across which the MultiVector is to be distributed</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment">       * @param[in] numVectors number of vectors in the MultiVector</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">       * @param[in] initVal value with which the MultiVector shoud be</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment">       * initialized</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment">       * @note The locallyOwnedRange should be an open interval where the start</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">       * index is included, but the end index is not included.</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a81170404c7cd6f2a226fe4fd09455c3d">  246</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a81170404c7cd6f2a226fe4fd09455c3d">MultiVector</a>(</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>        <span class="keyword">const</span> std::pair&lt;global_size_type, global_size_type&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">locallyOwnedRange</a>,</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>        <span class="keyword">const</span> std::vector&lt;global_size_type&gt; &amp;               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ghostIndices</a>,</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                     <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>,</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>                                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a> = 0);</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment"></span> </div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">       * @brief Constructor for a special case of \b distributed MultiVector where none</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">       * none of the processors have any ghost indices.</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment">       * @note This way of construction is expensive. One should use the other</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">       * constructor based on an input MPIPatternP2P as far as possible.</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">       * @param[in] locallyOwnedRange a pair \f$(a,b)\f$ which defines a range</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">       * of indices (continuous) that are owned by the current processor.</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">       * @param[in] mpiComm MPI_Comm object associated with the group</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment">       * of processors across which the MultiVector is to be distributed</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">       * @param[in] numVectors number of vectors in the MultiVector</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment">       * @param[in] initVal value with which the MultiVector shoud be</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">       * initialized</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment">       * @note The locallyOwnedRange should be an open interval where the start index included,</span></div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment">       * but the end index is not included.</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a1ac941c1afb8eebd2dc35db4ea3945b6">  270</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a1ac941c1afb8eebd2dc35db4ea3945b6">MultiVector</a>(</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>        <span class="keyword">const</span> std::pair&lt;global_size_type, global_size_type&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">locallyOwnedRange</a>,</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                     <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>,</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>                                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a> = 0);</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span> </div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment"></span> </div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment">       * @brief Constructor for a \b distributed MultiVector based on total number of global indices.</span></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment">       * The resulting MultiVector will not contain any ghost indices on any of</span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment">       * the processors. Internally, the vector is divided to ensure as much</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span><span class="comment">       * equitable distribution across all the processors much as possible.</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment">       * @note This way of construction is expensive. One should use the other</span></div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment">       * constructor based on an input MPIPatternP2P as far as possible.</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment">       * Further, the decomposition is not compatible with other ways of</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment">       * distributed MultiVector construction.</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment">       * @param[in] globalSize Total number of global indices that is</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span><span class="comment">       * distributed over the processors.</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span><span class="comment">       * @param[in] mpiComm MPI_Comm object associated with the group</span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span><span class="comment">       * of processors across which the MultiVector is to be distributed</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment">       * @param[in] numVectors number of vectors in the MultiVector</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">       * @param[in] initVal value with which the MultiVector shoud be</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">       * initialized</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adbf7fc76824da2a7540df1d4a2f6dfb5">  294</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adbf7fc76824da2a7540df1d4a2f6dfb5">MultiVector</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">global_size_type</a> <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a89c298a1b9a03a6728f6fd26f25667d5">globalSize</a>,</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>        <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>,</div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a> = 0);</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span> </div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span><span class="comment"></span> </div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span><span class="comment">       * @brief Copy constructor</span></div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span><span class="comment">       * @param[in] u MultiVector object to copy from</span></div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ae4ff9bc39e8df13bce72f6cde957a003">  304</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ae4ff9bc39e8df13bce72f6cde957a003">MultiVector</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment"></span> </div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment">       * @brief Copy constructor with reinitialisation</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span><span class="comment">       * @param[in] u MultiVector object to copy from</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span><span class="comment">       * @param[in] initVal Initial value of the MultiVector</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeef426256413c1d82318d49038914705">  311</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeef426256413c1d82318d49038914705">MultiVector</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a> = 0);</div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment"></span> </div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment">       * @brief Move constructor</span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span><span class="comment">       * @param[in] u MultiVector object to move from</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a5b25af355ea6306c7dc8f21dd6683145">  317</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a5b25af355ea6306c7dc8f21dd6683145">MultiVector</a>(<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>) <span class="keyword">noexcept</span>;</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span><span class="comment"></span> </div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span><span class="comment">       * @brief Copy assignment operator</span></div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span><span class="comment">       * @param[in] u const reference to MultiVector object to copy</span></div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span><span class="comment">       * from</span></div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span><span class="comment">       * @return reference to this object after copying data from u</span></div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;</div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#add96302dfff873a70466a452066fbad1">  326</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#add96302dfff873a70466a452066fbad1">operator=</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span><span class="comment"></span> </div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment">       * @brief Move assignment operator</span></div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment">       * @param[in] u const reference to MultiVector object to move</span></div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span><span class="comment">       * from</span></div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment">       * @return reference to this object after moving data from u</span></div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af882bffcec0872a8b97ab7530eaabeb3">  335</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af882bffcec0872a8b97ab7530eaabeb3">operator=</a>(<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment"></span> </div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment">       * @brief pointer swap</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac32ddffd17246347c688558d7cd48800">  342</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac32ddffd17246347c688558d7cd48800">swap</a>(<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span><span class="comment"></span> </div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span><span class="comment">       * @brief reinit for a \b distributed MultiVector based on an input MPIPatternP2P.</span></div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span><span class="comment">       * @param[in] mpiPatternP2P A shared_ptr to const MPIPatternP2P</span></div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span><span class="comment">       * based on which the distributed MultiVector will be reinitialized.</span></div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span><span class="comment">       * @param[in] numVectors number of vectors in the MultiVector</span></div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span><span class="comment">       * @param[in] initVal value with which the MultiVector shoud be</span></div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span><span class="comment">       * reinitialized</span></div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a724dec06ae4d8a465390f9167e487159">  354</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a724dec06ae4d8a465390f9167e487159">reinit</a>(std::shared_ptr&lt;<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span>                             mpiPatternP2P,</div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>             <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>,</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span>             <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a> = 0);</div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span><span class="comment"></span> </div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span><span class="comment">       * @brief reinit based on an input distributed MultiVector.</span></div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a347e3c4efbb0501729f5e38f74993ef3">  364</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a347e3c4efbb0501729f5e38f74993ef3">reinit</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span> </div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span><span class="comment"></span> </div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span><span class="comment">       * @brief Return iterator pointing to the beginning of MultiVector data.</span></div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span><span class="comment">       * @returns Iterator pointing to the beginning of MultiVector.</span></div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span>      <a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a68ade957d1d1d3dff51c24f3e3095366">iterator</a></div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af8a4c6b84e2352de812cdae573757ad3">  373</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af8a4c6b84e2352de812cdae573757ad3">begin</a>();</div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span><span class="comment"></span> </div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span><span class="comment">       * @brief Return iterator pointing to the beginning of MultiVector</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span><span class="comment">       * data.</span></div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span><span class="comment">       * @returns Constant iterator pointing to the beginning of</span></div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span><span class="comment">       * MultiVector.</span></div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>      <a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abf5239a637f4c71499d80dc3a06600ed">const_iterator</a></div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a60089cfc883178ee65d984e30b85fdd0">  383</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a60089cfc883178ee65d984e30b85fdd0">begin</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span><span class="comment"></span> </div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span><span class="comment">       * @brief Return iterator pointing to the end of MultiVector data.</span></div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span><span class="comment">       * @returns Iterator pointing to the end of MultiVector.</span></div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span>      <a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a68ade957d1d1d3dff51c24f3e3095366">iterator</a></div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a896eb2bbc51a5b7a6b700117443e6932">  391</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a896eb2bbc51a5b7a6b700117443e6932">end</a>();</div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span><span class="comment"></span> </div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span><span class="comment">       * @brief Return iterator pointing to the end of MultiVector data.</span></div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span><span class="comment">       * @returns Constant iterator pointing to the end of</span></div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span><span class="comment">       * MultiVector.</span></div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span>      <a class="code hl_typedef" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abf5239a637f4c71499d80dc3a06600ed">const_iterator</a></div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a4d008ff333f0ab43a21b25f76f81c516">  400</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a4d008ff333f0ab43a21b25f76f81c516">end</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span><span class="comment"></span> </div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span><span class="comment">       * @brief Return the raw pointer to the MultiVector data</span></div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span><span class="comment">       * @return pointer to data</span></div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac1095f6e9be655b2ff885c0c2a8d2880">  407</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac1095f6e9be655b2ff885c0c2a8d2880">data</a>();</div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span><span class="comment"></span> </div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span><span class="comment">       * @brief Return the constant raw pointer to the MultiVector data</span></div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span><span class="comment">       * @return pointer to const data</span></div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a7d040bd7787f972dbd45d4d97edf87a3">  414</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a7d040bd7787f972dbd45d4d97edf87a3">data</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span> </div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span><span class="comment"></span> </div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span><span class="comment">       * @brief Set all entries of the MultiVector to a given value</span></div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span><span class="comment">       * @param[in] val The value to which the entries are to be set</span></div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a00bc8e3854065e263e3a6551310088fc">  423</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a00bc8e3854065e263e3a6551310088fc">setValue</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>);</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span> </div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueBaseType&gt;</div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a38f37020fabce832e4420917297a8c13">  427</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a38f37020fabce832e4420917297a8c13">scale</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>);</div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span> </div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueBaseType&gt;</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aca286dacf130ec5477f447685f6d1c81">  431</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aca286dacf130ec5477f447685f6d1c81">add</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">valVec</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span> </div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueBaseType&gt;</div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abc6647144c62132f41fead1ae79977e2">  435</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abc6647144c62132f41fead1ae79977e2">add</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>, <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span> </div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueBaseType1, <span class="keyword">typename</span> ValueBaseType2&gt;</div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a771707a4824859b04fc8fc507c4a1526">  439</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a771707a4824859b04fc8fc507c4a1526">addAndScale</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType1</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">valScale</a>,</div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType2</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">valAdd</a>,</div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span> </div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueBaseType1, <span class="keyword">typename</span> ValueBaseType2&gt;</div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ce3abbe60bf23a9fc6007bed302251b">  445</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ce3abbe60bf23a9fc6007bed302251b">scaleAndAdd</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType1</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">valScale</a>,</div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType2</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">valAdd</a>,</div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>);</div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span> </div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad0d448da6d814b92517c6f07ff7969f4">  450</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad0d448da6d814b92517c6f07ff7969f4">dot</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">u</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dotVec</a>);</div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span> </div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aa3f9c23298e7d13556da4a32de9c0def">  453</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aa3f9c23298e7d13556da4a32de9c0def">zeroOutGhosts</a>();</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span> </div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab399344072370e4a44f9f10d3ad86078">  456</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab399344072370e4a44f9f10d3ad86078">updateGhostValues</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">communicationChannel</a> = 0);</div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span> </div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab203446168a9aa0d7e87c60840552689">  459</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab203446168a9aa0d7e87c60840552689">accumulateAddLocallyOwned</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">communicationChannel</a> = 0);</div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span> </div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a15b81174350826d4fb17daa2d647b283">  462</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a15b81174350826d4fb17daa2d647b283">updateGhostValuesBegin</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">communicationChannel</a> = 0);</div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span> </div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab4f724ffa1de3a529952337d29b52a4c">  465</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab4f724ffa1de3a529952337d29b52a4c">updateGhostValuesEnd</a>();</div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span> </div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad7a36d116aa000cbcd0bf0e5a5129c68">  468</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad7a36d116aa000cbcd0bf0e5a5129c68">accumulateAddLocallyOwnedBegin</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">communicationChannel</a> = 0);</div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span> </div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a694fae78f2e2e396682f10366f4052ab">  471</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a694fae78f2e2e396682f10366f4052ab">accumulateAddLocallyOwnedEnd</a>();</div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span> </div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>      <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2e1624b7163deb96a26d747b62e8b82b">  474</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2e1624b7163deb96a26d747b62e8b82b">isCompatible</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MultiVector&lt;ValueType, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span> </div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span>      std::shared_ptr&lt;const utils::mpi::MPIPatternP2P&lt;memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a33ce66548bbeb927bea3cfd1212d0a16">  477</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a33ce66548bbeb927bea3cfd1212d0a16">getMPIPatternP2P</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span> </div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueBaseType&gt;</div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno">  480</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ac79ee1dc416decda9c75162fca20eb">  481</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ac79ee1dc416decda9c75162fca20eb">l2Norm</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">normVec</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span> </div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a24faaf13496ca9aafbf73796d29e6a9b">  484</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a24faaf13496ca9aafbf73796d29e6a9b">setCommunicationPrecision</a>(</div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno">  485</span>        <a class="code hl_enumeration" href="namespacedftfe_1_1utils_1_1mpi.html#a0210bc35f26587376caf48af1eeb137a">utils::mpi::communicationPrecision</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">commPrecision</a>);</div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno">  486</span> </div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span> </div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">global_size_type</a></div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a89c298a1b9a03a6728f6fd26f25667d5">  489</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a89c298a1b9a03a6728f6fd26f25667d5">globalSize</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a></div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a95ee5193650150d642b7f751ec71c134">  491</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a95ee5193650150d642b7f751ec71c134">localSize</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno">  492</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a></div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abda14af1c27877b59b8da19dd8236a7c">  493</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abda14af1c27877b59b8da19dd8236a7c">locallyOwnedSize</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a></div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aac29fcb8f5ca940da0c86cda2497f43f">  495</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aac29fcb8f5ca940da0c86cda2497f43f">ghostSize</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a></div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">  497</a></span>      <a class="code hl_function" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno">  498</span> </div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span>    <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a522b067c042c33b939ea343d7c33c722">  500</a></span>      std::unique_ptr&lt;Storage&gt; <a class="code hl_variable" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a522b067c042c33b939ea343d7c33c722">d_storage</a>;</div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a6afa6ecf193e5843a5aa6b1ee00b1d08">  501</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                <a class="code hl_variable" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a6afa6ecf193e5843a5aa6b1ee00b1d08">d_localSize</a>;</div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad492e621daee826eb4a2958007784461">  502</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">global_size_type</a>         <a class="code hl_variable" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad492e621daee826eb4a2958007784461">d_globalSize</a>;</div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a570b3bc1a9aebb0ef254f921f86e7c75">  503</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                <a class="code hl_variable" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a570b3bc1a9aebb0ef254f921f86e7c75">d_locallyOwnedSize</a>;</div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a426be4dbcedf0f7d910459c99ea8cc6f">  504</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                <a class="code hl_variable" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a426be4dbcedf0f7d910459c99ea8cc6f">d_ghostSize</a>;</div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a30c65fafd196ca11edc0e51e37b1a963">  505</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                <a class="code hl_variable" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a30c65fafd196ca11edc0e51e37b1a963">d_numVectors</a>;</div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno">  506</span>      std::unique_ptr&lt;utils::mpi::MPICommunicatorP2P&lt;ValueType, memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a545b7608701e51a9266e7931f3e7f171">  507</a></span>        <a class="code hl_variable" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a545b7608701e51a9266e7931f3e7f171">d_mpiCommunicatorP2P</a>;</div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span>      std::shared_ptr&lt;const utils::mpi::MPIPatternP2P&lt;memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a1768b1bc69805c7678e18e3ab083af6e">  509</a></span>        <a class="code hl_variable" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a1768b1bc69805c7678e18e3ab083af6e">d_mpiPatternP2P</a>;</div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span>    };</div>
+</div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span> </div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno">  512</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>    <span class="comment">// helper functions</span></div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno">  514</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType, utils::MemorySpace memorySpace&gt;</div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra.html#a80a955ddf22b83a2c100b958504010f2">  517</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra.html#a80a955ddf22b83a2c100b958504010f2">createMultiVectorFromDealiiPartitioner</a>(</div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dealii::Utilities::MPI::Partitioner&gt;</div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span>        &amp;                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>,</div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno">  520</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                      numVectors,</div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno">  521</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MultiVector&lt;ValueType, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">multiVector</a>);</div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span> </div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span>  } <span class="comment">// end of namespace linearAlgebra</span></div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span><span class="preprocessor">#include &quot;../src/linAlg/MultiVector.t.cc&quot;</span></div>
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno">  526</span><span class="preprocessor">#endif </span><span class="comment">// dftfeMultiVector_h</span></div>
+<div class="ttc" id="a_m_p_i_communicator_p2_p_8h_html"><div class="ttname"><a href="_m_p_i_communicator_p2_p_8h.html">MPICommunicatorP2P.h</a></div></div>
+<div class="ttc" id="a_m_p_i_pattern_p2_p_8h_html"><div class="ttname"><a href="_m_p_i_pattern_p2_p_8h.html">MPIPatternP2P.h</a></div></div>
+<div class="ttc" id="a_memory_storage_8h_html"><div class="ttname"><a href="_memory_storage_8h.html">MemoryStorage.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a></div><div class="ttdoc">An class template to encapsulate a MultiVector. A MultiVector is a collection of  vectors belonging t...</div><div class="ttdef"><b>Definition</b> MultiVector.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a00bc8e3854065e263e3a6551310088fc"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a00bc8e3854065e263e3a6551310088fc">dftfe::linearAlgebra::MultiVector::setValue</a></div><div class="ttdeci">void setValue(const ValueType val)</div><div class="ttdoc">Set all entries of the MultiVector to a given value.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a15b81174350826d4fb17daa2d647b283"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a15b81174350826d4fb17daa2d647b283">dftfe::linearAlgebra::MultiVector::updateGhostValuesBegin</a></div><div class="ttdeci">void updateGhostValuesBegin(const size_type communicationChannel=0)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a1768b1bc69805c7678e18e3ab083af6e"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a1768b1bc69805c7678e18e3ab083af6e">dftfe::linearAlgebra::MultiVector::d_mpiPatternP2P</a></div><div class="ttdeci">std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; memorySpace &gt; &gt; d_mpiPatternP2P</div><div class="ttdef"><b>Definition</b> MultiVector.h:509</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a1ac941c1afb8eebd2dc35db4ea3945b6"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a1ac941c1afb8eebd2dc35db4ea3945b6">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(const std::pair&lt; global_size_type, global_size_type &gt; locallyOwnedRange, const MPI_Comm &amp;mpiComm, const size_type numVectors, const ValueType initVal=0)</div><div class="ttdoc">Constructor for a special case of distributed MultiVector where none none of the processors have any ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a24faaf13496ca9aafbf73796d29e6a9b"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a24faaf13496ca9aafbf73796d29e6a9b">dftfe::linearAlgebra::MultiVector::setCommunicationPrecision</a></div><div class="ttdeci">void setCommunicationPrecision(utils::mpi::communicationPrecision commPrecision)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a2bf4b104f134d0b779481b45a09c1068"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2bf4b104f134d0b779481b45a09c1068">dftfe::linearAlgebra::MultiVector::const_reference</a></div><div class="ttdeci">typename Storage::const_reference const_reference</div><div class="ttdef"><b>Definition</b> MultiVector.h:136</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a2e1624b7163deb96a26d747b62e8b82b"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2e1624b7163deb96a26d747b62e8b82b">dftfe::linearAlgebra::MultiVector::isCompatible</a></div><div class="ttdeci">bool isCompatible(const MultiVector&lt; ValueType, memorySpace &gt; &amp;rhs) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a30c65fafd196ca11edc0e51e37b1a963"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a30c65fafd196ca11edc0e51e37b1a963">dftfe::linearAlgebra::MultiVector::d_numVectors</a></div><div class="ttdeci">size_type d_numVectors</div><div class="ttdef"><b>Definition</b> MultiVector.h:505</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a33ce66548bbeb927bea3cfd1212d0a16"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a33ce66548bbeb927bea3cfd1212d0a16">dftfe::linearAlgebra::MultiVector::getMPIPatternP2P</a></div><div class="ttdeci">std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; memorySpace &gt; &gt; getMPIPatternP2P() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a347e3c4efbb0501729f5e38f74993ef3"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a347e3c4efbb0501729f5e38f74993ef3">dftfe::linearAlgebra::MultiVector::reinit</a></div><div class="ttdeci">void reinit(const MultiVector &amp;u)</div><div class="ttdoc">reinit based on an input distributed MultiVector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a38f37020fabce832e4420917297a8c13"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a38f37020fabce832e4420917297a8c13">dftfe::linearAlgebra::MultiVector::scale</a></div><div class="ttdeci">void scale(const ValueBaseType val)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a3fed8a898375baa72b4893812938291c"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a3fed8a898375baa72b4893812938291c">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(const size_type size, const size_type numVectors, const ValueType initVal=0)</div><div class="ttdoc">Constructor for serial MultiVector with vector size, number of vectors and initial value arguments.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a426be4dbcedf0f7d910459c99ea8cc6f"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a426be4dbcedf0f7d910459c99ea8cc6f">dftfe::linearAlgebra::MultiVector::d_ghostSize</a></div><div class="ttdeci">size_type d_ghostSize</div><div class="ttdef"><b>Definition</b> MultiVector.h:504</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a4d008ff333f0ab43a21b25f76f81c516"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a4d008ff333f0ab43a21b25f76f81c516">dftfe::linearAlgebra::MultiVector::end</a></div><div class="ttdeci">const_iterator end() const</div><div class="ttdoc">Return iterator pointing to the end of MultiVector data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a522b067c042c33b939ea343d7c33c722"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a522b067c042c33b939ea343d7c33c722">dftfe::linearAlgebra::MultiVector::d_storage</a></div><div class="ttdeci">std::unique_ptr&lt; Storage &gt; d_storage</div><div class="ttdef"><b>Definition</b> MultiVector.h:500</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a545b7608701e51a9266e7931f3e7f171"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a545b7608701e51a9266e7931f3e7f171">dftfe::linearAlgebra::MultiVector::d_mpiCommunicatorP2P</a></div><div class="ttdeci">std::unique_ptr&lt; utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt; &gt; d_mpiCommunicatorP2P</div><div class="ttdef"><b>Definition</b> MultiVector.h:507</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a570b3bc1a9aebb0ef254f921f86e7c75"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a570b3bc1a9aebb0ef254f921f86e7c75">dftfe::linearAlgebra::MultiVector::d_locallyOwnedSize</a></div><div class="ttdeci">size_type d_locallyOwnedSize</div><div class="ttdef"><b>Definition</b> MultiVector.h:503</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a5b25af355ea6306c7dc8f21dd6683145"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a5b25af355ea6306c7dc8f21dd6683145">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(MultiVector &amp;&amp;u) noexcept</div><div class="ttdoc">Move constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a60089cfc883178ee65d984e30b85fdd0"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a60089cfc883178ee65d984e30b85fdd0">dftfe::linearAlgebra::MultiVector::begin</a></div><div class="ttdeci">const_iterator begin() const</div><div class="ttdoc">Return iterator pointing to the beginning of MultiVector data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a63d7db19987c9f2b9b41824f22f86e7d"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a63d7db19987c9f2b9b41824f22f86e7d">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; memorySpace &gt; &gt; mpiPatternP2P, const size_type numVectors, const ValueType initVal=0)</div><div class="ttdoc">Constructor for a distributed MultiVector based on an input MPIPatternP2P.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a68ade957d1d1d3dff51c24f3e3095366"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a68ade957d1d1d3dff51c24f3e3095366">dftfe::linearAlgebra::MultiVector::iterator</a></div><div class="ttdeci">typename Storage::iterator iterator</div><div class="ttdef"><b>Definition</b> MultiVector.h:137</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a694fae78f2e2e396682f10366f4052ab"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a694fae78f2e2e396682f10366f4052ab">dftfe::linearAlgebra::MultiVector::accumulateAddLocallyOwnedEnd</a></div><div class="ttdeci">void accumulateAddLocallyOwnedEnd()</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a6afa6ecf193e5843a5aa6b1ee00b1d08"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a6afa6ecf193e5843a5aa6b1ee00b1d08">dftfe::linearAlgebra::MultiVector::d_localSize</a></div><div class="ttdeci">size_type d_localSize</div><div class="ttdef"><b>Definition</b> MultiVector.h:501</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a724dec06ae4d8a465390f9167e487159"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a724dec06ae4d8a465390f9167e487159">dftfe::linearAlgebra::MultiVector::reinit</a></div><div class="ttdeci">void reinit(std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; memorySpace &gt; &gt; mpiPatternP2P, const size_type numVectors, const ValueType initVal=0)</div><div class="ttdoc">reinit for a distributed MultiVector based on an input MPIPatternP2P.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a771707a4824859b04fc8fc507c4a1526"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a771707a4824859b04fc8fc507c4a1526">dftfe::linearAlgebra::MultiVector::addAndScale</a></div><div class="ttdeci">void addAndScale(const ValueBaseType1 valScale, const ValueBaseType2 valAdd, const MultiVector &amp;u)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a7d040bd7787f972dbd45d4d97edf87a3"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a7d040bd7787f972dbd45d4d97edf87a3">dftfe::linearAlgebra::MultiVector::data</a></div><div class="ttdeci">const ValueType * data() const</div><div class="ttdoc">Return the constant raw pointer to the MultiVector data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a81170404c7cd6f2a226fe4fd09455c3d"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a81170404c7cd6f2a226fe4fd09455c3d">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(const std::pair&lt; global_size_type, global_size_type &gt; locallyOwnedRange, const std::vector&lt; global_size_type &gt; &amp;ghostIndices, const MPI_Comm &amp;mpiComm, const size_type numVectors, ValueType initVal=0)</div><div class="ttdoc">Constructor for a \distributed MultiVector based on locally owned and ghost indices.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a87a40ed298ce1f602e794a4e64b20981"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a87a40ed298ce1f602e794a4e64b20981">dftfe::linearAlgebra::MultiVector::~MultiVector</a></div><div class="ttdeci">~MultiVector()=default</div><div class="ttdoc">Default Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a896eb2bbc51a5b7a6b700117443e6932"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a896eb2bbc51a5b7a6b700117443e6932">dftfe::linearAlgebra::MultiVector::end</a></div><div class="ttdeci">iterator end()</div><div class="ttdoc">Return iterator pointing to the end of MultiVector data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a89c298a1b9a03a6728f6fd26f25667d5"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a89c298a1b9a03a6728f6fd26f25667d5">dftfe::linearAlgebra::MultiVector::globalSize</a></div><div class="ttdeci">global_size_type globalSize() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a95ee5193650150d642b7f751ec71c134"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a95ee5193650150d642b7f751ec71c134">dftfe::linearAlgebra::MultiVector::localSize</a></div><div class="ttdeci">size_type localSize() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a9ac79ee1dc416decda9c75162fca20eb"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ac79ee1dc416decda9c75162fca20eb">dftfe::linearAlgebra::MultiVector::l2Norm</a></div><div class="ttdeci">void l2Norm(ValueBaseType *normVec) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a9ce3abbe60bf23a9fc6007bed302251b"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ce3abbe60bf23a9fc6007bed302251b">dftfe::linearAlgebra::MultiVector::scaleAndAdd</a></div><div class="ttdeci">void scaleAndAdd(const ValueBaseType1 valScale, const ValueBaseType2 valAdd, const MultiVector &amp;u)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_a9df1033e595ed9efe7ff76c17b486565"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9df1033e595ed9efe7ff76c17b486565">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector()=default</div><div class="ttdoc">Default Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_aa3f9c23298e7d13556da4a32de9c0def"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aa3f9c23298e7d13556da4a32de9c0def">dftfe::linearAlgebra::MultiVector::zeroOutGhosts</a></div><div class="ttdeci">void zeroOutGhosts()</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_aac29fcb8f5ca940da0c86cda2497f43f"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aac29fcb8f5ca940da0c86cda2497f43f">dftfe::linearAlgebra::MultiVector::ghostSize</a></div><div class="ttdeci">size_type ghostSize() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ab203446168a9aa0d7e87c60840552689"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab203446168a9aa0d7e87c60840552689">dftfe::linearAlgebra::MultiVector::accumulateAddLocallyOwned</a></div><div class="ttdeci">void accumulateAddLocallyOwned(const size_type communicationChannel=0)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ab399344072370e4a44f9f10d3ad86078"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab399344072370e4a44f9f10d3ad86078">dftfe::linearAlgebra::MultiVector::updateGhostValues</a></div><div class="ttdeci">void updateGhostValues(const size_type communicationChannel=0)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ab4f724ffa1de3a529952337d29b52a4c"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab4f724ffa1de3a529952337d29b52a4c">dftfe::linearAlgebra::MultiVector::updateGhostValuesEnd</a></div><div class="ttdeci">void updateGhostValuesEnd()</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_abc6647144c62132f41fead1ae79977e2"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abc6647144c62132f41fead1ae79977e2">dftfe::linearAlgebra::MultiVector::add</a></div><div class="ttdeci">void add(const ValueBaseType val, const MultiVector &amp;u)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_abda14af1c27877b59b8da19dd8236a7c"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abda14af1c27877b59b8da19dd8236a7c">dftfe::linearAlgebra::MultiVector::locallyOwnedSize</a></div><div class="ttdeci">size_type locallyOwnedSize() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_abf5239a637f4c71499d80dc3a06600ed"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abf5239a637f4c71499d80dc3a06600ed">dftfe::linearAlgebra::MultiVector::const_iterator</a></div><div class="ttdeci">typename Storage::const_iterator const_iterator</div><div class="ttdef"><b>Definition</b> MultiVector.h:138</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ac1095f6e9be655b2ff885c0c2a8d2880"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac1095f6e9be655b2ff885c0c2a8d2880">dftfe::linearAlgebra::MultiVector::data</a></div><div class="ttdeci">ValueType * data()</div><div class="ttdoc">Return the raw pointer to the MultiVector data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ac32ddffd17246347c688558d7cd48800"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac32ddffd17246347c688558d7cd48800">dftfe::linearAlgebra::MultiVector::swap</a></div><div class="ttdeci">void swap(MultiVector &amp;u)</div><div class="ttdoc">pointer swap</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_aca286dacf130ec5477f447685f6d1c81"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aca286dacf130ec5477f447685f6d1c81">dftfe::linearAlgebra::MultiVector::add</a></div><div class="ttdeci">void add(const ValueBaseType *valVec, const MultiVector &amp;u)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ad0d448da6d814b92517c6f07ff7969f4"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad0d448da6d814b92517c6f07ff7969f4">dftfe::linearAlgebra::MultiVector::dot</a></div><div class="ttdeci">void dot(const MultiVector &amp;u, ValueType *dotVec)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ad353c903ffc473ca6c9bac280ded910d"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad353c903ffc473ca6c9bac280ded910d">dftfe::linearAlgebra::MultiVector::pointer</a></div><div class="ttdeci">typename Storage::pointer pointer</div><div class="ttdef"><b>Definition</b> MultiVector.h:134</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ad492e621daee826eb4a2958007784461"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad492e621daee826eb4a2958007784461">dftfe::linearAlgebra::MultiVector::d_globalSize</a></div><div class="ttdeci">global_size_type d_globalSize</div><div class="ttdef"><b>Definition</b> MultiVector.h:502</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ad7a36d116aa000cbcd0bf0e5a5129c68"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad7a36d116aa000cbcd0bf0e5a5129c68">dftfe::linearAlgebra::MultiVector::accumulateAddLocallyOwnedBegin</a></div><div class="ttdeci">void accumulateAddLocallyOwnedBegin(const size_type communicationChannel=0)</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_adbf7fc76824da2a7540df1d4a2f6dfb5"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adbf7fc76824da2a7540df1d4a2f6dfb5">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(const global_size_type globalSize, const MPI_Comm &amp;mpiComm, const size_type numVectors, const ValueType initVal=0)</div><div class="ttdoc">Constructor for a distributed MultiVector based on total number of global indices....</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_adc396828ef298de8c6bcad7a04e87375"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adc396828ef298de8c6bcad7a04e87375">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(std::unique_ptr&lt; typename MultiVector&lt; ValueType, memorySpace &gt;::Storage &gt; storage, size_type numVectors)</div><div class="ttdoc">Constructor for a \serial MultiVector with a predefined MultiVector::Storage (i.e....</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_add96302dfff873a70466a452066fbad1"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#add96302dfff873a70466a452066fbad1">dftfe::linearAlgebra::MultiVector::operator=</a></div><div class="ttdeci">MultiVector &amp; operator=(const MultiVector &amp;u)</div><div class="ttdoc">Copy assignment operator.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_adf02402cff1443685e5843f22b97b1d5"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adf02402cff1443685e5843f22b97b1d5">dftfe::linearAlgebra::MultiVector::value_type</a></div><div class="ttdeci">typename Storage::value_type value_type</div><div class="ttdef"><b>Definition</b> MultiVector.h:133</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_ae4ff9bc39e8df13bce72f6cde957a003"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ae4ff9bc39e8df13bce72f6cde957a003">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(const MultiVector &amp;u)</div><div class="ttdoc">Copy constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_aeea85bae38644c63b80fb6ba6d695a5f"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeea85bae38644c63b80fb6ba6d695a5f">dftfe::linearAlgebra::MultiVector::reference</a></div><div class="ttdeci">typename Storage::reference reference</div><div class="ttdef"><b>Definition</b> MultiVector.h:135</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_aeef426256413c1d82318d49038914705"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeef426256413c1d82318d49038914705">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(const MultiVector &amp;u, const ValueType initVal=0)</div><div class="ttdoc">Copy constructor with reinitialisation.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_af08086ba7cb2c37c63e7ae9ff64ec465"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af08086ba7cb2c37c63e7ae9ff64ec465">dftfe::linearAlgebra::MultiVector::MultiVector</a></div><div class="ttdeci">MultiVector(std::unique_ptr&lt; typename MultiVector&lt; ValueType, memorySpace &gt;::Storage &gt; &amp;storage, std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; memorySpace &gt; &gt; mpiPatternP2P, const size_type numVectors)</div><div class="ttdoc">Constructor for a distributed MultiVector with a predefined MultiVector::Storage (i....</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_af0e04101e332772819e1860193c549f6"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">dftfe::linearAlgebra::MultiVector::numVectors</a></div><div class="ttdeci">size_type numVectors() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_af882bffcec0872a8b97ab7530eaabeb3"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af882bffcec0872a8b97ab7530eaabeb3">dftfe::linearAlgebra::MultiVector::operator=</a></div><div class="ttdeci">MultiVector &amp; operator=(MultiVector &amp;&amp;u)</div><div class="ttdoc">Move assignment operator.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html_af8a4c6b84e2352de812cdae573757ad3"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af8a4c6b84e2352de812cdae573757ad3">dftfe::linearAlgebra::MultiVector::begin</a></div><div class="ttdeci">iterator begin()</div><div class="ttdoc">Return iterator pointing to the beginning of MultiVector data.</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a24dd6fe5c4072fc009b6714e5ee36006"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a24dd6fe5c4072fc009b6714e5ee36006">dftfe::utils::MemoryStorage::iterator</a></div><div class="ttdeci">ValueType * iterator</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:54</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a2f15bec864198b311348b924d8e81eb9"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a2f15bec864198b311348b924d8e81eb9">dftfe::utils::MemoryStorage::reference</a></div><div class="ttdeci">ValueType &amp; reference</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:52</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a922fa608ce2a2e4b1e2e91616d3f09f0"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a922fa608ce2a2e4b1e2e91616d3f09f0">dftfe::utils::MemoryStorage::pointer</a></div><div class="ttdeci">ValueType * pointer</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:51</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_a97c178a2da2ff077b51f84b5fbf33003"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#a97c178a2da2ff077b51f84b5fbf33003">dftfe::utils::MemoryStorage::value_type</a></div><div class="ttdeci">ValueType value_type</div><div class="ttdoc">A class template to provide an interface that can act similar to STL vectors but with different Memor...</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:50</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_aaee050daa72355825f91816d3b938e3b"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#aaee050daa72355825f91816d3b938e3b">dftfe::utils::MemoryStorage::const_reference</a></div><div class="ttdeci">const ValueType &amp; const_reference</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:53</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html_ac513760c004d528c08047207c4e08974"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html#ac513760c004d528c08047207c4e08974">dftfe::utils::MemoryStorage::const_iterator</a></div><div class="ttdeci">const ValueType * const_iterator</div><div class="ttdef"><b>Definition</b> MemoryStorage.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a></div><div class="ttdoc">A class template to store the communication pattern (i.e., which entries/nodes to receive from which ...</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:57</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_html_a80a955ddf22b83a2c100b958504010f2"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra.html#a80a955ddf22b83a2c100b958504010f2">dftfe::linearAlgebra::createMultiVectorFromDealiiPartitioner</a></div><div class="ttdeci">void createMultiVectorFromDealiiPartitioner(const std::shared_ptr&lt; const dealii::Utilities::MPI::Partitioner &gt; &amp;partitioner, const size_type numVectors, MultiVector&lt; ValueType, memorySpace &gt; &amp;multiVector)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_1_1mpi_html_a0210bc35f26587376caf48af1eeb137a"><div class="ttname"><a href="namespacedftfe_1_1utils_1_1mpi.html#a0210bc35f26587376caf48af1eeb137a">dftfe::utils::mpi::communicationPrecision</a></div><div class="ttdeci">communicationPrecision</div><div class="ttdef"><b>Definition</b> MPICommunicatorP2P.h:55</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">NNGGA.h File Reference</div></div>
+</div><!--header-->
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+<p><a href="_n_n_g_g_a_8h_source.html">Go to the source code of this file.</a></p>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">NNGGA.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_n_n_g_g_a_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="preprocessor">#ifndef NNGGA_H</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="preprocessor">#define NNGGA_H</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="preprocessor">#ifdef DFTFE_WITH_TORCH</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="preprocessor">#  include &lt;string&gt;</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="preprocessor">#  include &lt;torch/torch.h&gt;</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="preprocessor">#  include &lt;<a class="code" href="exc_density_positivity_check_types_8h.html">excDensityPositivityCheckTypes.h</a>&gt;</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span>{</div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span>  <span class="keyword">class </span>NNGGA</div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span>  {</div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span>    NNGGA(std::string                          modelFileName,</div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>                           isSpinPolarized = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span>          <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">excDensityPositivityCheckTypes</a> densityPositivityCheckType =</div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span>            <a class="code hl_enumvalue" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f">excDensityPositivityCheckTypes::MAKE_POSITIVE</a>);</div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span>    ~NNGGA();</div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span>    evaluateexc(<span class="keyword">const</span> <span class="keywordtype">double</span> *     <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span>                <span class="keyword">const</span> <span class="keywordtype">double</span> *     sigma,</div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numPoints,</div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span>                <span class="keywordtype">double</span> *           exc);</div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>    evaluatevxc(<span class="keyword">const</span> <span class="keywordtype">double</span> *     <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>                <span class="keyword">const</span> <span class="keywordtype">double</span> *     sigma,</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numPoints,</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>                <span class="keywordtype">double</span> *           exc,</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>                <span class="keywordtype">double</span> *           dexc);</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    std::string                          d_modelFilename;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    std::string                          d_ptcFilename;</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    torch::jit::script::Module *         d_model;</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keyword">const</span> <span class="keywordtype">bool</span>                           d_isSpinPolarized;</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    <span class="keywordtype">double</span>                               d_rhoTol;</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keywordtype">double</span>                               d_sThreshold;</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">excDensityPositivityCheckTypes</a> d_densityPositivityCheckType;</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  };</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="preprocessor">#endif </span><span class="comment">// NNGGA_H</span></div>
+<div class="ttc" id="aexc_density_positivity_check_types_8h_html"><div class="ttname"><a href="exc_density_positivity_check_types_8h.html">excDensityPositivityCheckTypes.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">dftfe::mixingVariable::rho</a></div><div class="ttdeci">@ rho</div></div>
+<div class="ttc" id="anamespacedftfe_html_a954ce72efb7db01d751b54db20ccf00d"><div class="ttname"><a href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">dftfe::excDensityPositivityCheckTypes</a></div><div class="ttdeci">excDensityPositivityCheckTypes</div><div class="ttdef"><b>Definition</b> excDensityPositivityCheckTypes.h:6</div></div>
+<div class="ttc" id="anamespacedftfe_html_a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f"><div class="ttname"><a href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f">dftfe::excDensityPositivityCheckTypes::MAKE_POSITIVE</a></div><div class="ttdeci">@ MAKE_POSITIVE</div></div>
+</div><!-- fragment --></div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">NNLDA.h File Reference</div></div>
+</div><!--header-->
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+<p><a href="_n_n_l_d_a_8h_source.html">Go to the source code of this file.</a></p>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">NNLDA.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_n_n_l_d_a_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="preprocessor">#ifndef NNLDA_H</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="preprocessor">#define NNLDA_H</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="preprocessor">#ifdef DFTFE_WITH_TORCH</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="preprocessor">#  include &lt;string&gt;</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="preprocessor">#  include &lt;torch/torch.h&gt;</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="preprocessor">#  include &lt;<a class="code" href="exc_density_positivity_check_types_8h.html">excDensityPositivityCheckTypes.h</a>&gt;</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span>{</div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span>  <span class="keyword">class </span>NNLDA</div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span>  {</div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span>    NNLDA(std::string                          modelFileName,</div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>                           isSpinPolarized = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span>          <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">excDensityPositivityCheckTypes</a> densityPositivityCheckType =</div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span>            <a class="code hl_enumvalue" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f">excDensityPositivityCheckTypes::MAKE_POSITIVE</a>,</div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> rhoTol = 1.0e-8);</div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span>    ~NNLDA();</div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span>    evaluateexc(<span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>, <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numPoints, <span class="keywordtype">double</span> *exc);</div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span>    evaluatevxc(<span class="keyword">const</span> <span class="keywordtype">double</span> *     <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numPoints,</div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>                <span class="keywordtype">double</span> *           exc,</div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>                <span class="keywordtype">double</span> *           vxc);</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>    std::string                          d_modelFileName;</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>    torch::jit::script::Module *         d_model;</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>    <span class="keyword">const</span> <span class="keywordtype">bool</span>                           d_isSpinPolarized;</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <span class="keyword">const</span> <span class="keywordtype">double</span>                         d_rhoTol;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">excDensityPositivityCheckTypes</a> d_densityPositivityCheckType;</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  };</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="preprocessor">#endif </span><span class="comment">// NNLDA_H</span></div>
+<div class="ttc" id="aexc_density_positivity_check_types_8h_html"><div class="ttname"><a href="exc_density_positivity_check_types_8h.html">excDensityPositivityCheckTypes.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">dftfe::mixingVariable::rho</a></div><div class="ttdeci">@ rho</div></div>
+<div class="ttc" id="anamespacedftfe_html_a954ce72efb7db01d751b54db20ccf00d"><div class="ttname"><a href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">dftfe::excDensityPositivityCheckTypes</a></div><div class="ttdeci">excDensityPositivityCheckTypes</div><div class="ttdef"><b>Definition</b> excDensityPositivityCheckTypes.h:6</div></div>
+<div class="ttc" id="anamespacedftfe_html_a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f"><div class="ttname"><a href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f">dftfe::excDensityPositivityCheckTypes::MAKE_POSITIVE</a></div><div class="ttdeci">@ MAKE_POSITIVE</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">OptimizedIndexSet.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;set&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &quot;../utils/OptimizedIndexSet.t.cc&quot;</code><br />
+</div>
+<p><a href="_optimized_index_set_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<!-- window showing the filter options -->
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+<div id="nav-path" class="navpath">
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
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+  <div class="headertitle"><div class="title">OptimizedIndexSet.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_optimized_index_set_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">/*</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> * @author Bikash Kanungo</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#ifndef dftfeOptimizedIndexSet_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#define dftfeOptimizedIndexSet_h</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;set&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="comment">/*</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">     * @brief Class to create an optimized index set which</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">     * creates contiguous sub-ranges within an index set for faster</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     * search operation. This is useful when the number of contiguous sub-ranges</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     * are fewer compared to the size of the index set. If the number of</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     * contiguous sub-ranges competes with the size of the index set (i.e., the</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     * index set is very random) then it default to the behavior of an std::set.</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * @tparam ValueType The data type of the indices (e.g., unsigned int, unsigned long int)</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="foldopen" id="foldopen00043" data-start="{" data-end="};">
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_optimized_index_set.html">   43</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1utils_1_1_optimized_index_set.html">OptimizedIndexSet</a></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    {</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">       * @brief Constructor</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">       * @param[in] inputSet A set of unsigned int or unsigned long int</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">       * for which an OptimizedIndexSet is to be created</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_optimized_index_set.html#ae1cdc43da5fc7bfc110dde70d2833d53">   52</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_optimized_index_set.html#ae1cdc43da5fc7bfc110dde70d2833d53">OptimizedIndexSet</a>(<span class="keyword">const</span> std::set&lt;T&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inputSet</a> = std::set&lt;T&gt;());</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a7131d9ad589b09d6429b530d8f037c35">   53</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a7131d9ad589b09d6429b530d8f037c35">~OptimizedIndexSet</a>() = <span class="keywordflow">default</span>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_optimized_index_set.html#accc081bd8fccbdfd2158dc0be623571e">   56</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_optimized_index_set.html#accc081bd8fccbdfd2158dc0be623571e">getPosition</a>(<span class="keyword">const</span> T &amp;index, <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pos</a>, <span class="keywordtype">bool</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">found</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a34d8be4f57a3e57a161eaee9e78c8077">   59</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a34d8be4f57a3e57a161eaee9e78c8077">getPosition</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">OptimizedIndexSet&lt;T&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">      /// Store the number of contiguous ranges in the input set of indices</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a17de4b23bb168d8ed37ba7aeab70737c">   64</a></span><span class="comment"></span>      <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="code hl_variable" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a17de4b23bb168d8ed37ba7aeab70737c">d_numContiguousRanges</a>;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="comment">/*</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">       * Vector of size 2*(d_numContiguousRanges in d_set).</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">       * The entries are arranged as:</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">       * &lt;contiguous range1 startId&gt; &lt;continguous range1 endId&gt; &lt;contiguous</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">       * range2 startId&gt; &lt;continguous range2 endId&gt; ... NOTE: The endId is one</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">       * past the lastId in the continguous range</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_optimized_index_set.html#aac2a050921795d97ada193197f440117">   73</a></span>      std::vector&lt;T&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1_optimized_index_set.html#aac2a050921795d97ada193197f440117">d_contiguousRanges</a>;</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment"></span> </div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">      /// Vector of size d_numContiguousRanges which stores the accumulated</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">      /// number of elements in d_set prior to the i-th contiguous range</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a2781e7bb5a00b4070d2763faeb4bf1f6">   77</a></span><span class="comment"></span>      std::vector&lt;size_type&gt; <a class="code hl_variable" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a2781e7bb5a00b4070d2763faeb4bf1f6">d_numEntriesBefore</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>      <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a53dfa9d6fd66e0ca486d2d7158ccc2ef">   80</a></span>      <a class="code hl_function" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a53dfa9d6fd66e0ca486d2d7158ccc2ef">operator==</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">OptimizedIndexSet&lt;T&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    };</div>
+</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>  } <span class="comment">// end of namespace utils</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="preprocessor">#include &quot;../utils/OptimizedIndexSet.t.cc&quot;</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="preprocessor">#endif </span><span class="comment">// dftfeOptimizedSet_h</span></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_optimized_index_set_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet</a></div><div class="ttdef"><b>Definition</b> OptimizedIndexSet.h:44</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_optimized_index_set_html_a17de4b23bb168d8ed37ba7aeab70737c"><div class="ttname"><a href="classdftfe_1_1utils_1_1_optimized_index_set.html#a17de4b23bb168d8ed37ba7aeab70737c">dftfe::utils::OptimizedIndexSet::d_numContiguousRanges</a></div><div class="ttdeci">size_type d_numContiguousRanges</div><div class="ttdoc">Store the number of contiguous ranges in the input set of indices.</div><div class="ttdef"><b>Definition</b> OptimizedIndexSet.h:64</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_optimized_index_set_html_a2781e7bb5a00b4070d2763faeb4bf1f6"><div class="ttname"><a href="classdftfe_1_1utils_1_1_optimized_index_set.html#a2781e7bb5a00b4070d2763faeb4bf1f6">dftfe::utils::OptimizedIndexSet::d_numEntriesBefore</a></div><div class="ttdeci">std::vector&lt; size_type &gt; d_numEntriesBefore</div><div class="ttdef"><b>Definition</b> OptimizedIndexSet.h:77</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_optimized_index_set_html_a34d8be4f57a3e57a161eaee9e78c8077"><div class="ttname"><a href="classdftfe_1_1utils_1_1_optimized_index_set.html#a34d8be4f57a3e57a161eaee9e78c8077">dftfe::utils::OptimizedIndexSet::getPosition</a></div><div class="ttdeci">bool getPosition(const OptimizedIndexSet&lt; T &gt; &amp;rhs) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_optimized_index_set_html_a53dfa9d6fd66e0ca486d2d7158ccc2ef"><div class="ttname"><a href="classdftfe_1_1utils_1_1_optimized_index_set.html#a53dfa9d6fd66e0ca486d2d7158ccc2ef">dftfe::utils::OptimizedIndexSet::operator==</a></div><div class="ttdeci">bool operator==(const OptimizedIndexSet&lt; T &gt; &amp;rhs) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_optimized_index_set_html_a7131d9ad589b09d6429b530d8f037c35"><div class="ttname"><a href="classdftfe_1_1utils_1_1_optimized_index_set.html#a7131d9ad589b09d6429b530d8f037c35">dftfe::utils::OptimizedIndexSet::~OptimizedIndexSet</a></div><div class="ttdeci">~OptimizedIndexSet()=default</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_optimized_index_set_html_aac2a050921795d97ada193197f440117"><div class="ttname"><a href="classdftfe_1_1utils_1_1_optimized_index_set.html#aac2a050921795d97ada193197f440117">dftfe::utils::OptimizedIndexSet::d_contiguousRanges</a></div><div class="ttdeci">std::vector&lt; T &gt; d_contiguousRanges</div><div class="ttdef"><b>Definition</b> OptimizedIndexSet.h:73</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_optimized_index_set_html_accc081bd8fccbdfd2158dc0be623571e"><div class="ttname"><a href="classdftfe_1_1utils_1_1_optimized_index_set.html#accc081bd8fccbdfd2158dc0be623571e">dftfe::utils::OptimizedIndexSet::getPosition</a></div><div class="ttdeci">void getPosition(const T &amp;index, size_type &amp;pos, bool &amp;found) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_optimized_index_set_html_ae1cdc43da5fc7bfc110dde70d2833d53"><div class="ttname"><a href="classdftfe_1_1utils_1_1_optimized_index_set.html#ae1cdc43da5fc7bfc110dde70d2833d53">dftfe::utils::OptimizedIndexSet::OptimizedIndexSet</a></div><div class="ttdeci">OptimizedIndexSet(const std::set&lt; T &gt; &amp;inputSet=std::set&lt; T &gt;())</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a576159ff5163d650fdf5bc5e75d35597"><div class="ttname"><a href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></div><div class="ttdeci">unsigned int size_type</div><div class="ttdef"><b>Definition</b> TypeConfig.h:6</div></div>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">PeriodicTable.h File Reference</div></div>
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+<div class="contents">
+
+<p>stores a map between atomic number and atomic symbol and atomic mass  
+<a href="#details">More...</a></p>
+<div class="textblock"><code>#include &lt;map&gt;</code><br />
+<code>#include &lt;string&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+</div>
+<p><a href="_periodic_table_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">struct &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html">dftfe::pseudoUtils::Element</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html">dftfe::pseudoUtils::PeriodicTable</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1pseudo_utils" id="r_namespacedftfe_1_1pseudo_utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1pseudo_utils.html">dftfe::pseudoUtils</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1pseudo_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>stores a map between atomic number and atomic symbol and atomic mass </p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri </dd></dl>
+</div></div><!-- contents -->
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<a href="_periodic_table_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author Phani Motamarri</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef PERIODICTABLE_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define PERIODICTABLE_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;map&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;string&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  <span class="comment">// Declare pseudoUtils function</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment"></span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">  /** @file PeriodicTable.h</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   *  @brief stores a map between atomic number and atomic symbol and atomic mass</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">   *  @author Phani Motamarri</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>  <span class="keyword">namespace </span>pseudoUtils</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>  {</div>
+<div class="foldopen" id="foldopen00041" data-start="{" data-end="};">
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="structdftfe_1_1pseudo_utils_1_1_element.html">   41</a></span>    <span class="keyword">struct </span><a class="code hl_struct" href="structdftfe_1_1pseudo_utils_1_1_element.html">Element</a></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    {</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="structdftfe_1_1pseudo_utils_1_1_element.html#a57b522545ebb7f00ab8823658a5a4717">   43</a></span>      <span class="keywordtype">int</span>         <a class="code hl_variable" href="structdftfe_1_1pseudo_utils_1_1_element.html#a57b522545ebb7f00ab8823658a5a4717">z</a>;</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="structdftfe_1_1pseudo_utils_1_1_element.html#ad68eca304b2068af76052ea80b7e19cc">   44</a></span>      std::string <a class="code hl_variable" href="structdftfe_1_1pseudo_utils_1_1_element.html#ad68eca304b2068af76052ea80b7e19cc">symbol</a>;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="structdftfe_1_1pseudo_utils_1_1_element.html#a9859a80c4ee044adff1433f2d4eb422a">   45</a></span>      std::string <a class="code hl_variable" href="structdftfe_1_1pseudo_utils_1_1_element.html#a9859a80c4ee044adff1433f2d4eb422a">config</a>;</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="structdftfe_1_1pseudo_utils_1_1_element.html#abd2a9c35aecb4529a17db70da80daf3f">   46</a></span>      <span class="keywordtype">double</span>      <a class="code hl_variable" href="structdftfe_1_1pseudo_utils_1_1_element.html#abd2a9c35aecb4529a17db70da80daf3f">mass</a>;</div>
+<div class="foldopen" id="foldopen00047" data-start="{" data-end="}">
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="structdftfe_1_1pseudo_utils_1_1_element.html#ad8152975474dc567546eaac70229110f">   47</a></span>      <a class="code hl_function" href="structdftfe_1_1pseudo_utils_1_1_element.html#ad8152975474dc567546eaac70229110f">Element</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zz</a>, std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>, std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">c</a>, <span class="keywordtype">double</span> m)</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>        : <a class="code hl_variable" href="structdftfe_1_1pseudo_utils_1_1_element.html#a57b522545ebb7f00ab8823658a5a4717">z</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zz</a>)</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>        , <a class="code hl_variable" href="structdftfe_1_1pseudo_utils_1_1_element.html#ad68eca304b2068af76052ea80b7e19cc">symbol</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>)</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>        , <a class="code hl_variable" href="structdftfe_1_1pseudo_utils_1_1_element.html#a9859a80c4ee044adff1433f2d4eb422a">config</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">c</a>)</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>        , <a class="code hl_variable" href="structdftfe_1_1pseudo_utils_1_1_element.html#abd2a9c35aecb4529a17db70da80daf3f">mass</a>(m)</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      {}</div>
+</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    };</div>
+</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="foldopen" id="foldopen00055" data-start="{" data-end="};">
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html">   55</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html">PeriodicTable</a></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    {</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a26c6e2598bece56f45cfc79a4e5a279d">   58</a></span>      std::vector&lt;Element&gt;       <a class="code hl_variable" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a26c6e2598bece56f45cfc79a4e5a279d">ptable</a>;</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a6e916b4910e1efc6c8434a701b3b7865">   59</a></span>      std::map&lt;std::string, int&gt; <a class="code hl_variable" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a6e916b4910e1efc6c8434a701b3b7865">zmap</a>;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a36d2c3f1a82480a1508892e68836246f">   62</a></span>      <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a36d2c3f1a82480a1508892e68836246f">PeriodicTable</a>(<span class="keywordtype">void</span>);</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#aac0bf60a213cb4b098b624bcf8580203">   64</a></span>      <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#aac0bf60a213cb4b098b624bcf8580203">z</a>(std::string <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a56c0dd3d4fba24fc42ec38e9311b2b4e">symbol</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      std::string</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a56c0dd3d4fba24fc42ec38e9311b2b4e">   66</a></span>      <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a56c0dd3d4fba24fc42ec38e9311b2b4e">symbol</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zval</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      std::string</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a5803e1ede7d82bd940e5abe3c0478bdf">   68</a></span>      <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a5803e1ede7d82bd940e5abe3c0478bdf">configuration</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zval</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      std::string</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a6051c728fcc0368aa816ec889b412e08">   70</a></span>      <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a6051c728fcc0368aa816ec889b412e08">configuration</a>(std::string <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a56c0dd3d4fba24fc42ec38e9311b2b4e">symbol</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a161c2d6fee63f2bbe38eca17cc9f8daa">   72</a></span>      <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a161c2d6fee63f2bbe38eca17cc9f8daa">mass</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zval</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#ac327939e53776d2fa9b8736042b4f181">   74</a></span>      <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#ac327939e53776d2fa9b8736042b4f181">mass</a>(std::string <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a56c0dd3d4fba24fc42ec38e9311b2b4e">symbol</a>) <span class="keyword">const</span>;</div>
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+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#ab2f86bd20cdb8d62c3d90555d274aafc">   76</a></span>      <a class="code hl_function" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#ab2f86bd20cdb8d62c3d90555d274aafc">size</a>(<span class="keywordtype">void</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    };</div>
+</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>  } <span class="comment">// namespace pseudoUtils</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html">dftfe::pseudoUtils::PeriodicTable</a></div><div class="ttdef"><b>Definition</b> PeriodicTable.h:56</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_a161c2d6fee63f2bbe38eca17cc9f8daa"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a161c2d6fee63f2bbe38eca17cc9f8daa">dftfe::pseudoUtils::PeriodicTable::mass</a></div><div class="ttdeci">double mass(int zval) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_a26c6e2598bece56f45cfc79a4e5a279d"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a26c6e2598bece56f45cfc79a4e5a279d">dftfe::pseudoUtils::PeriodicTable::ptable</a></div><div class="ttdeci">std::vector&lt; Element &gt; ptable</div><div class="ttdef"><b>Definition</b> PeriodicTable.h:58</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_a36d2c3f1a82480a1508892e68836246f"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a36d2c3f1a82480a1508892e68836246f">dftfe::pseudoUtils::PeriodicTable::PeriodicTable</a></div><div class="ttdeci">PeriodicTable(void)</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_a56c0dd3d4fba24fc42ec38e9311b2b4e"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a56c0dd3d4fba24fc42ec38e9311b2b4e">dftfe::pseudoUtils::PeriodicTable::symbol</a></div><div class="ttdeci">std::string symbol(int zval) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_a5803e1ede7d82bd940e5abe3c0478bdf"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a5803e1ede7d82bd940e5abe3c0478bdf">dftfe::pseudoUtils::PeriodicTable::configuration</a></div><div class="ttdeci">std::string configuration(int zval) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_a6051c728fcc0368aa816ec889b412e08"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a6051c728fcc0368aa816ec889b412e08">dftfe::pseudoUtils::PeriodicTable::configuration</a></div><div class="ttdeci">std::string configuration(std::string symbol) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_a6e916b4910e1efc6c8434a701b3b7865"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a6e916b4910e1efc6c8434a701b3b7865">dftfe::pseudoUtils::PeriodicTable::zmap</a></div><div class="ttdeci">std::map&lt; std::string, int &gt; zmap</div><div class="ttdef"><b>Definition</b> PeriodicTable.h:59</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_aac0bf60a213cb4b098b624bcf8580203"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#aac0bf60a213cb4b098b624bcf8580203">dftfe::pseudoUtils::PeriodicTable::z</a></div><div class="ttdeci">int z(std::string symbol) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_ab2f86bd20cdb8d62c3d90555d274aafc"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#ab2f86bd20cdb8d62c3d90555d274aafc">dftfe::pseudoUtils::PeriodicTable::size</a></div><div class="ttdeci">int size(void) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1pseudo_utils_1_1_periodic_table_html_ac327939e53776d2fa9b8736042b4f181"><div class="ttname"><a href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#ac327939e53776d2fa9b8736042b4f181">dftfe::pseudoUtils::PeriodicTable::mass</a></div><div class="ttdeci">double mass(std::string symbol) const</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="astructdftfe_1_1pseudo_utils_1_1_element_html"><div class="ttname"><a href="structdftfe_1_1pseudo_utils_1_1_element.html">dftfe::pseudoUtils::Element</a></div><div class="ttdef"><b>Definition</b> PeriodicTable.h:42</div></div>
+<div class="ttc" id="astructdftfe_1_1pseudo_utils_1_1_element_html_a57b522545ebb7f00ab8823658a5a4717"><div class="ttname"><a href="structdftfe_1_1pseudo_utils_1_1_element.html#a57b522545ebb7f00ab8823658a5a4717">dftfe::pseudoUtils::Element::z</a></div><div class="ttdeci">int z</div><div class="ttdef"><b>Definition</b> PeriodicTable.h:43</div></div>
+<div class="ttc" id="astructdftfe_1_1pseudo_utils_1_1_element_html_a9859a80c4ee044adff1433f2d4eb422a"><div class="ttname"><a href="structdftfe_1_1pseudo_utils_1_1_element.html#a9859a80c4ee044adff1433f2d4eb422a">dftfe::pseudoUtils::Element::config</a></div><div class="ttdeci">std::string config</div><div class="ttdef"><b>Definition</b> PeriodicTable.h:45</div></div>
+<div class="ttc" id="astructdftfe_1_1pseudo_utils_1_1_element_html_abd2a9c35aecb4529a17db70da80daf3f"><div class="ttname"><a href="structdftfe_1_1pseudo_utils_1_1_element.html#abd2a9c35aecb4529a17db70da80daf3f">dftfe::pseudoUtils::Element::mass</a></div><div class="ttdeci">double mass</div><div class="ttdef"><b>Definition</b> PeriodicTable.h:46</div></div>
+<div class="ttc" id="astructdftfe_1_1pseudo_utils_1_1_element_html_ad68eca304b2068af76052ea80b7e19cc"><div class="ttname"><a href="structdftfe_1_1pseudo_utils_1_1_element.html#ad68eca304b2068af76052ea80b7e19cc">dftfe::pseudoUtils::Element::symbol</a></div><div class="ttdeci">std::string symbol</div><div class="ttdef"><b>Definition</b> PeriodicTable.h:44</div></div>
+<div class="ttc" id="astructdftfe_1_1pseudo_utils_1_1_element_html_ad8152975474dc567546eaac70229110f"><div class="ttname"><a href="structdftfe_1_1pseudo_utils_1_1_element.html#ad8152975474dc567546eaac70229110f">dftfe::pseudoUtils::Element::Element</a></div><div class="ttdeci">Element(int zz, std::string s, std::string c, double m)</div><div class="ttdef"><b>Definition</b> PeriodicTable.h:47</div></div>
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+<tr class="memdesc:namespacedftfe_1_1dft_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains repeatedly used functions in the KSDFT calculations. <br /></td></tr>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">QuadDataCompositeWrite.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_quad_data_composite_write_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span> </div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="preprocessor">#ifndef DFTFE_QuadDataCompositeWrite_H</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="preprocessor">#define DFTFE_QuadDataCompositeWrite_H</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span> </div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="preprocessor">#include &quot;<a class="code" href="_composite_data_8h.html">CompositeData.h</a>&quot;</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span> </div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span>{</div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span>  <span class="keyword">namespace </span>dftUtils</div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span>  {</div>
+<div class="foldopen" id="foldopen00012" data-start="{" data-end="};">
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html">   12</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html">QuadDataCompositeWrite</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1_composite_data.html">CompositeData</a></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span>    {</div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a706fe0ad27eec6e077ce483cf8b9f40b">   15</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a706fe0ad27eec6e077ce483cf8b9f40b">QuadDataCompositeWrite</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vals</a>);</div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span>      <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a1e2a2262c38e84d7315a8029e0d30bd8">   18</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a1e2a2262c38e84d7315a8029e0d30bd8">getCharArray</a>(<span class="keywordtype">char</span> *data) <span class="keyword">override</span>;</div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span>      <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a3b4dfe355e570925189815808c225a16">   21</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a3b4dfe355e570925189815808c225a16">getMPIDataType</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_datatype</a>) <span class="keyword">override</span>;</div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>      <span class="keyword">virtual</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#aedc374ba0b3d26525dd56aa28a99cacc">   24</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#aedc374ba0b3d26525dd56aa28a99cacc">getNumberCharsPerCompositeData</a>() <span class="keyword">override</span>;</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>    <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a2f53e0f552908bb27ece4b68d9a765e1">   27</a></span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>        <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a2f53e0f552908bb27ece4b68d9a765e1">d_charspernum</a>;</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a0044120435d32992d97964a3d9bbf14a">   28</a></span>      std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a0044120435d32992d97964a3d9bbf14a">d_vals</a>;</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>    };</div>
+</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  } <span class="comment">// namespace dftUtils</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_QuadDataCompositeWrite_H</span></div>
+<div class="ttc" id="a_composite_data_8h_html"><div class="ttname"><a href="_composite_data_8h.html">CompositeData.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_composite_data_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_composite_data.html">dftfe::dftUtils::CompositeData</a></div><div class="ttdef"><b>Definition</b> CompositeData.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_quad_data_composite_write_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html">dftfe::dftUtils::QuadDataCompositeWrite</a></div><div class="ttdef"><b>Definition</b> QuadDataCompositeWrite.h:13</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_quad_data_composite_write_html_a0044120435d32992d97964a3d9bbf14a"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a0044120435d32992d97964a3d9bbf14a">dftfe::dftUtils::QuadDataCompositeWrite::d_vals</a></div><div class="ttdeci">std::vector&lt; double &gt; d_vals</div><div class="ttdef"><b>Definition</b> QuadDataCompositeWrite.h:28</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_quad_data_composite_write_html_a1e2a2262c38e84d7315a8029e0d30bd8"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a1e2a2262c38e84d7315a8029e0d30bd8">dftfe::dftUtils::QuadDataCompositeWrite::getCharArray</a></div><div class="ttdeci">virtual void getCharArray(char *data) override</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_quad_data_composite_write_html_a2f53e0f552908bb27ece4b68d9a765e1"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a2f53e0f552908bb27ece4b68d9a765e1">dftfe::dftUtils::QuadDataCompositeWrite::d_charspernum</a></div><div class="ttdeci">unsigned int d_charspernum</div><div class="ttdef"><b>Definition</b> QuadDataCompositeWrite.h:27</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_quad_data_composite_write_html_a3b4dfe355e570925189815808c225a16"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a3b4dfe355e570925189815808c225a16">dftfe::dftUtils::QuadDataCompositeWrite::getMPIDataType</a></div><div class="ttdeci">virtual void getMPIDataType(MPI_Datatype *mpi_datatype) override</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_quad_data_composite_write_html_a706fe0ad27eec6e077ce483cf8b9f40b"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a706fe0ad27eec6e077ce483cf8b9f40b">dftfe::dftUtils::QuadDataCompositeWrite::QuadDataCompositeWrite</a></div><div class="ttdeci">QuadDataCompositeWrite(const std::vector&lt; double &gt; &amp;vals)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_quad_data_composite_write_html_aedc374ba0b3d26525dd56aa28a99cacc"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#aedc374ba0b3d26525dd56aa28a99cacc">dftfe::dftUtils::QuadDataCompositeWrite::getNumberCharsPerCompositeData</a></div><div class="ttdeci">virtual int getNumberCharsPerCompositeData() override</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+Typedefs</h2></td></tr>
+<tr class="memitem:a576159ff5163d650fdf5bc5e75d35597" id="r_a576159ff5163d650fdf5bc5e75d35597"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td></tr>
+<tr class="separator:a576159ff5163d650fdf5bc5e75d35597"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6dc934cc55e22c1fb3da05a9a03352d8" id="r_a6dc934cc55e22c1fb3da05a9a03352d8"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td></tr>
+<tr class="separator:a6dc934cc55e22c1fb3da05a9a03352d8"><td class="memSeparator" colspan="2">&#160;</td></tr>
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new file mode 100644
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">TypeConfig.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="_type_config_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="preprocessor">#ifndef dftfeTypeConfig_h</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="preprocessor">#define dftfeTypeConfig_h</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span> </div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span>{</div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">    6</a></span>  <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>        = <span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>;</div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">    7</a></span>  <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">global_size_type</a> = <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>;</div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<title>DFT-FE: Class List</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+     onmouseover="return searchBox.OnSearchSelectShow()"
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+
+<div class="header">
+  <div class="headertitle"><div class="title">Class List</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock">Here are the classes, structs, unions and interfaces with brief descriptions:</div><div class="directory">
+<div class="levels">[detail level <span onclick="javascript:dynsection.toggleLevel(1);">1</span><span onclick="javascript:dynsection.toggleLevel(2);">2</span><span onclick="javascript:dynsection.toggleLevel(3);">3</span><span onclick="javascript:dynsection.toggleLevel(4);">4</span>]</div><table class="directory">
+<tr id="row_0_" class="even"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_0_" class="arrow" onclick="dynsection.toggleFolder('0_')">&#9658;</span><span class="icona"><span class="icon">N</span></span><a class="el" href="namespacedftfe.html" target="_self">dftfe</a></td><td class="desc"></td></tr>
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+<tr id="row_0_0_0_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html" target="_self">FEBasisOperations</a></td><td class="desc"></td></tr>
+<tr id="row_0_1_" class="odd" style="display:none;"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span id="arr_0_1_" class="arrow" onclick="dynsection.toggleFolder('0_1_')">&#9658;</span><span class="icona"><span class="icon">N</span></span><a class="el" href="namespacedftfe_1_1dft_utils.html" target="_self">dftUtils</a></td><td class="desc">Contains repeatedly used functions in the KSDFT calculations </td></tr>
+<tr id="row_0_1_0_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_utils_1_1_composite_data.html" target="_self">CompositeData</a></td><td class="desc"></td></tr>
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+<tr id="row_0_1_3_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_utils_1_1_pool.html" target="_self">Pool</a></td><td class="desc"></td></tr>
+<tr id="row_0_1_4_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html" target="_self">QuadDataCompositeWrite</a></td><td class="desc"></td></tr>
+<tr id="row_0_2_" class="odd" style="display:none;"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span id="arr_0_2_" class="arrow" onclick="dynsection.toggleFolder('0_2_')">&#9658;</span><span class="icona"><span class="icon">N</span></span><a class="el" href="namespacedftfe_1_1linear_algebra.html" target="_self">linearAlgebra</a></td><td class="desc"></td></tr>
+<tr id="row_0_2_0_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html" target="_self">BLASWrapper</a></td><td class="desc"></td></tr>
+<tr id="row_0_2_1_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html" target="_self">BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_0_2_2_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html" target="_self">MultiVector</a></td><td class="desc">An class template to encapsulate a MultiVector. A MultiVector is a collection of <picture><source srcset="form_22_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N$" src="form_22.png"/></picture> vectors belonging to the same finite-dimensional vector space, where usual notion of vector size denotes the dimension of the vector space. Note that this in the mathematical sense and not in the sense of an multi-dimensional array.The MultiVector is stored contiguously with the vector index being the fastest index, or in other words a matrix of size <picture><source srcset="form_23_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M \times N$" src="form_23.png"/></picture> in row major format with <picture><source srcset="form_24_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M $" src="form_24.png"/></picture> denoting the dimension of the vector space (size of individual vector) </td></tr>
+<tr id="row_0_3_" class="odd" style="display:none;"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span id="arr_0_3_" class="arrow" onclick="dynsection.toggleFolder('0_3_')">&#9658;</span><span class="icona"><span class="icon">N</span></span><a class="el" href="namespacedftfe_1_1pseudo_utils.html" target="_self">pseudoUtils</a></td><td class="desc">Wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag </td></tr>
+<tr id="row_0_3_0_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html" target="_self">Element</a></td><td class="desc"></td></tr>
+<tr id="row_0_3_1_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html" target="_self">PeriodicTable</a></td><td class="desc"></td></tr>
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+<tr id="row_0_4_0_0_" class="odd" style="display:none;"><td class="entry"><span style="width:64px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html" target="_self">MPICommunicatorP2P</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_0_1_" class="odd" style="display:none;"><td class="entry"><span style="width:64px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html" target="_self">MPIPatternP2P</a></td><td class="desc">A class template to store the communication pattern (i.e., which entries/nodes to receive from which processor and which entries/nodes to send to which processor) </td></tr>
+<tr id="row_0_4_0_2_" class="odd" style="display:none;"><td class="entry"><span style="width:64px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html" target="_self">MPIRequestersBase</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_0_3_" class="odd" style="display:none;"><td class="entry"><span style="width:64px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html" target="_self">MPIRequestersNBX</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_0_4_" class="odd" style="display:none;"><td class="entry"><span style="width:64px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html" target="_self">singlePrecType</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_0_5_" class="odd" style="display:none;"><td class="entry"><span style="width:64px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01double_01_4.html" target="_self">singlePrecType&lt; double &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_0_6_" class="odd" style="display:none;"><td class="entry"><span style="width:64px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4.html" target="_self">singlePrecType&lt; std::complex&lt; double &gt; &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_1_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html" target="_self">MemoryManager</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_2_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html" target="_self">MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_3_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">MemoryStorage</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_4_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html" target="_self">MemoryTransfer</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_5_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html" target="_self">MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_6_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html" target="_self">MPICommunicatorP2PKernels</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_7_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html" target="_self">OptimizedIndexSet</a></td><td class="desc"></td></tr>
+<tr id="row_0_5_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html" target="_self">AtomCenteredSphericalFunctionBase</a></td><td class="desc"></td></tr>
+<tr id="row_0_6_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html" target="_self">AtomCenteredSphericalFunctionBessel</a></td><td class="desc"></td></tr>
+<tr id="row_0_7_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html" target="_self">AtomCenteredSphericalFunctionContainer</a></td><td class="desc"></td></tr>
+<tr id="row_0_8_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html" target="_self">AtomCenteredSphericalFunctionCoreDensitySpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_9_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html" target="_self">AtomCenteredSphericalFunctionGaussian</a></td><td class="desc"></td></tr>
+<tr id="row_0_10_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html" target="_self">AtomCenteredSphericalFunctionLocalPotentialSpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_11_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html" target="_self">AtomCenteredSphericalFunctionProjectorSpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_12_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html" target="_self">AtomCenteredSphericalFunctionSinc</a></td><td class="desc"></td></tr>
+<tr id="row_0_13_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html" target="_self">AtomCenteredSphericalFunctionSpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_14_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html" target="_self">AtomCenteredSphericalFunctionValenceDensitySpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_15_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html" target="_self">AtomCenteredSphericalFunctionZOverR</a></td><td class="desc"></td></tr>
+<tr id="row_0_16_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html" target="_self">AtomicCenteredNonLocalOperator</a></td><td class="desc"></td></tr>
+<tr id="row_0_17_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html" target="_self">AtomPseudoWavefunctions</a></td><td class="desc"></td></tr>
+<tr id="row_0_18_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html" target="_self">BFGSNonLinearSolver</a></td><td class="desc">Class implementing a modified BFGS optimization scheme </td></tr>
+<tr id="row_0_19_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html" target="_self">cgPRPNonLinearSolver</a></td><td class="desc">Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver </td></tr>
+<tr id="row_0_20_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html" target="_self">chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="desc">Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver </td></tr>
+<tr id="row_0_21_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dealii_linear_solver.html" target="_self">dealiiLinearSolver</a></td><td class="desc">Dealii linear solver class wrapper </td></tr>
+<tr id="row_0_22_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html" target="_self">dealiiLinearSolverProblem</a></td><td class="desc">Abstract class for linear solve problems to be used with the dealiiLinearSolver interface </td></tr>
+<tr id="row_0_23_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_base.html" target="_self">dftBase</a></td><td class="desc">Abstract base class for dft </td></tr>
+<tr id="row_0_24_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_class.html" target="_self">dftClass</a></td><td class="desc">This class is the primary interface location of all other parts of the DFT-FE code for all steps involved in obtaining the Kohn-Sham DFT ground-state solution </td></tr>
+<tr id="row_0_25_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dftfe_wrapper.html" target="_self">dftfeWrapper</a></td><td class="desc">Wrapper class for dftfe </td></tr>
+<tr id="row_0_26_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_parameters.html" target="_self">dftParameters</a></td><td class="desc">Namespace which declares the input parameters and the functions to parse them from the input parameter file </td></tr>
+<tr id="row_0_27_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dispersion_correction.html" target="_self">dispersionCorrection</a></td><td class="desc">Calculates dispersion correction to energy, force and stress </td></tr>
+<tr id="row_0_28_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1eigen_solver_class.html" target="_self">eigenSolverClass</a></td><td class="desc">Base class for non-linear algebraic solver </td></tr>
+<tr id="row_0_29_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1elpa_scala_manager.html" target="_self">elpaScalaManager</a></td><td class="desc">Manager class for ELPA and ScaLAPACK </td></tr>
+<tr id="row_0_30_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1energy_calculator.html" target="_self">energyCalculator</a></td><td class="desc">Calculates the ksdft problem total energy and its components </td></tr>
+<tr id="row_0_31_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_density_base_class.html" target="_self">excDensityBaseClass</a></td><td class="desc"></td></tr>
+<tr id="row_0_32_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html" target="_self">excDensityGGAClass</a></td><td class="desc"></td></tr>
+<tr id="row_0_33_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html" target="_self">excDensityLDAClass</a></td><td class="desc"></td></tr>
+<tr id="row_0_34_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_manager.html" target="_self">excManager</a></td><td class="desc"></td></tr>
+<tr id="row_0_35_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html" target="_self">excWavefunctionBaseClass</a></td><td class="desc"></td></tr>
+<tr id="row_0_36_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html" target="_self">excWavefunctionNoneClass</a></td><td class="desc"></td></tr>
+<tr id="row_0_37_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1force_class.html" target="_self">forceClass</a></td><td class="desc">Computes configurational forces in KSDFT </td></tr>
+<tr id="row_0_38_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1geometry_optimization_class.html" target="_self">geometryOptimizationClass</a></td><td class="desc"></td></tr>
+<tr id="row_0_39_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1geo_opt_cell.html" target="_self">geoOptCell</a></td><td class="desc">Problem class for cell stress relaxation solver </td></tr>
+<tr id="row_0_40_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1geo_opt_ion.html" target="_self">geoOptIon</a></td><td class="desc">Problem class for atomic force relaxation solver </td></tr>
+<tr id="row_0_41_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1kerker_solver_problem.html" target="_self">kerkerSolverProblem</a></td><td class="desc">Poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order for electrostatics </td></tr>
+<tr id="row_0_42_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html" target="_self">KohnShamHamiltonianOperator</a></td><td class="desc"></td></tr>
+<tr id="row_0_43_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html" target="_self">LBFGSNonLinearSolver</a></td><td class="desc">Class implementing LBFGS optimzation method </td></tr>
+<tr id="row_0_44_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1linear_solver.html" target="_self">linearSolver</a></td><td class="desc">Abstract linear solver base class </td></tr>
+<tr id="row_0_45_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html" target="_self">meshMovementAffineTransform</a></td><td class="desc">Class to update triangulation under affine transformation </td></tr>
+<tr id="row_0_46_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1mesh_movement_class.html" target="_self">meshMovementClass</a></td><td class="desc">Base class to move triangulation vertices </td></tr>
+<tr id="row_0_47_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html" target="_self">meshMovementGaussianClass</a></td><td class="desc">Class to move triangulation nodes using Gaussian functions attached to control points </td></tr>
+<tr id="row_0_48_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_mixing_scheme.html" target="_self">MixingScheme</a></td><td class="desc">This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF </td></tr>
+<tr id="row_0_49_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1molecular_dynamics_class.html" target="_self">molecularDynamicsClass</a></td><td class="desc"></td></tr>
+<tr id="row_0_50_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1non_linear_solver.html" target="_self">nonLinearSolver</a></td><td class="desc">Base class for non-linear algebraic solver </td></tr>
+<tr id="row_0_51_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html" target="_self">nonlinearSolverProblem</a></td><td class="desc">Abstract class for solver functions </td></tr>
+<tr id="row_0_52_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html" target="_self">nudgedElasticBandClass</a></td><td class="desc"></td></tr>
+<tr id="row_0_53_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1oncv_class.html" target="_self">oncvClass</a></td><td class="desc"></td></tr>
+<tr id="row_0_54_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1operator_d_f_t_class.html" target="_self">operatorDFTClass</a></td><td class="desc">Base class for building the DFT operator and the action of operator on a vector </td></tr>
+<tr id="row_0_55_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1poisson_solver_problem.html" target="_self">poissonSolverProblem</a></td><td class="desc">Poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. FEOrder template parameter is used in conjunction with FEOrderElectro to determine the order of the Gauss quadrature rule </td></tr>
+<tr id="row_0_56_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_process_grid.html" target="_self">ProcessGrid</a></td><td class="desc"></td></tr>
+<tr id="row_0_57_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1run_parameters.html" target="_self">runParameters</a></td><td class="desc">Namespace which declares the input outer run parameters </td></tr>
+<tr id="row_0_58_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html" target="_self">ScaLAPACKMatrix</a></td><td class="desc">Scalapack wrapper adapted from dealii library and extended implementation to complex datatype </td></tr>
+<tr id="row_0_59_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1symmetry_class.html" target="_self">symmetryClass</a></td><td class="desc">Density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries </td></tr>
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+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">cgPRPNonLinearSolver.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="non_linear_solver_8h_source.html">nonLinearSolver.h</a>&quot;</code><br />
+</div>
+<p><a href="cg_p_r_p_non_linear_solver_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver.  <a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">cgPRPNonLinearSolver.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="cg_p_r_p_non_linear_solver_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef CGPRPNonLinearSolver_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define CGPRPNonLinearSolver_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="non_linear_solver_8h.html">nonLinearSolver.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @brief Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * algebraic solver.</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">   32</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">cgPRPNonLinearSolver</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @param maxNumberIterations Maximum number of iterations.</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * @param debugLevel Debug output level:</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     *                   0 - no debug output</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     *                   1 - limited debug output</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     *                   2 - all debug output.</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * @param lineSearchTolerance Tolereance required for line search</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * convergence.</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param lineSearchMaxIterations Maximum number of iterations for the</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * line search.</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * @param lineSearchDampingParameter scales the initial line search step</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aac1c94491ec3af84a823082eac62e856">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aac1c94491ec3af84a823082eac62e856">cgPRPNonLinearSolver</a>(</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> maxNumberIterations,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> debugLevel,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keyword">const</span> MPI_Comm &amp;   mpi_comm_parent,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>       lineSearchTolerance                        = 1.0e-6,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> lineSearchMaxIterations                    = 10,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>       lineSeachDampingParameter                  = 1.0,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>       maxIncrementSolLinf                        = 1e+6,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>         isCurvatureOnlyLineSearchStoppingCondition = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment"></span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * @brief Destructor.</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2d423b349da3e8ef803f704c0aa7d1f5">   62</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2d423b349da3e8ef803f704c0aa7d1f5">~cgPRPNonLinearSolver</a>();</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment"></span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @brief Solve non-linear problem using Polak-Ribiere-Polyak nonlinar conjugate gradient method.</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * @param problem[in] nonlinearSolverProblem object.</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * @param checkpointFileName[in] if string is non-empty, creates checkpoint file</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * named checkpointFileName for every nonlinear iteration. If restart is set</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * to true, checkpointFileName must match the name of the checkpoint file.</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * Empty string will throw an error.</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * @param restart[in] boolean specifying whether this is a restart solve using the checkpoint file</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * specified by checkpointFileName.</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     * @return Return value indicating success or failure.</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <a class="code hl_enumeration" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">nonLinearSolver::ReturnValueType</a></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a978ed675629e3570f2e6702a5d9bfcef">   77</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a978ed675629e3570f2e6702a5d9bfcef">solve</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;problem,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>          <span class="keyword">const</span> std::string       checkpointFileName = <span class="stringliteral">&quot;&quot;</span>,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>              restart            = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment"></span> </div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     * @brief Create checkpoint file for current state of the cg solver.</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a189f6b2553901b5c64160b0b7be40f9a">   87</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a189f6b2553901b5c64160b0b7be40f9a">save</a>(<span class="keyword">const</span> std::string &amp;checkpointFileName);</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * @brief Initialize direction.</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9b7d95a108a92a9f36ce976bf0d781f5">   95</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9b7d95a108a92a9f36ce976bf0d781f5">initializeDirection</a>();</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment"></span> </div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * @brief Perform line search.</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     * @param problem nonlinearSolverProblem object (functor) to compute energy and</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     *                 forces.</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * @param tolerance Tolerance (relative) required for convergence.</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * @param maxNumberIterations Maximum number of iterations.</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     * @param debugLevel Debug output level:</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     *                   0 - no debug output</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     *                   1 - limited debug output</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     *                   2 - all debug output.</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     * @return Return value indicating success or failure.</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>    <a class="code hl_enumeration" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">nonLinearSolver::ReturnValueType</a></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a20da76a8080aeaf04af92bf1cb83b5dd">  112</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a20da76a8080aeaf04af92bf1cb83b5dd">lineSearch</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;problem,</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>               <span class="keyword">const</span> <span class="keywordtype">double</span>            tolerance,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>               <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>      maxNumberIterations,</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>               <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>      debugLevel,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>               <span class="keyword">const</span> std::string       checkpointFileName  = <span class="stringliteral">&quot;&quot;</span>,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>               <span class="keyword">const</span> <span class="keywordtype">int</span>               startingIter        = -1,</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>               <span class="keyword">const</span> <span class="keywordtype">bool</span>              isCheckpointRestart = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment"></span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     * @brief Compute delta_d and eta_p.</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     * @return Pair containing delta_d and eta_p.</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>    std::pair&lt;double, double&gt;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e148abbafa347569ce898ee0252c5af">  126</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e148abbafa347569ce898ee0252c5af">computeDeltaD</a>();</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment"></span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">     * @brief Compute eta.</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">     * @return Value of eta.</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ae775910470c51a65a373b4ff70011ad5">  134</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ae775910470c51a65a373b4ff70011ad5">computeEta</a>();</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment"></span> </div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     * @brief Compute delta new and delta mid.</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a26f389399477411e2bd73cc0434442bf">  140</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a26f389399477411e2bd73cc0434442bf">computeDeltas</a>();</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment"></span> </div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">     * @brief Update direction.</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ab7a2a4652b7421c2e990c6949de40ba5">  146</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ab7a2a4652b7421c2e990c6949de40ba5">updateDirection</a>();</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment"></span> </div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment">     * @brief Compute residual L2-norm.</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">     * @return Value of the residual L2-norm.</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a124bb0c681b685fa3ccff00b8dc1d4d2">  154</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a124bb0c681b685fa3ccff00b8dc1d4d2">computeResidualL2Norm</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment"></span> </div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">     * @brief Compute the total number of unknowns in all</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">     * processors.</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">     * @return Number of unknowns in all processors.</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7bb90f7e15efc7aad6a2ddab565eb60a">  163</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7bb90f7e15efc7aad6a2ddab565eb60a">computeTotalNumberUnknowns</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment"></span> </div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     * @brief Update solution x -&gt; x + \alpha direction.</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">     * @param alpha Scalar value.</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">     * @param direction Direction vector.</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">     * @param problem nonlinearSolverProblem object.</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">     * @return bool true if valid update and false if increment bound exceeded</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad10d1d9390073a7ad836f7a3dc9b24dc">  176</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad10d1d9390073a7ad836f7a3dc9b24dc">updateSolution</a>(<span class="keyword">const</span> <span class="keywordtype">double</span>               alpha,</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>                   <span class="keyword">const</span> std::vector&lt;double&gt; &amp;direction,</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>                   <a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;   problem);</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment"></span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">     * @brief Load cg solver state from checkpoint file.</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad8fbc76d611accc76c20c3901a8ccb52">  185</a></span>    <a class="code hl_function" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad8fbc76d611accc76c20c3901a8ccb52">load</a>(<span class="keyword">const</span> std::string &amp;checkpointFileName);</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment"></span> </div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">    /// storage for conjugate direction</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a1e07d27c3d258364f2a3ac8fcb4a8369">  188</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a1e07d27c3d258364f2a3ac8fcb4a8369">d_conjugateDirection</a>;</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment"></span> </div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">    /// storage for the gradient of the nonlinear problem in the current cg step</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad53a9cda238ee0d2d8cf69051e9163dc">  191</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad53a9cda238ee0d2d8cf69051e9163dc">d_gradient</a>;</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment"></span> </div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">    /// storage for the steepest descent direction of the nonlinear problem in</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">    /// the previous cg step</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a616647c3f1d5ea38a7ba386fe7e12041">  195</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a616647c3f1d5ea38a7ba386fe7e12041">d_steepestDirectionOld</a>;</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment"></span> </div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">    /// intermediate variable for beta computation</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a92100670185950b1999ef4b6440e7976">  198</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a92100670185950b1999ef4b6440e7976">d_deltaNew</a>;</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment"></span> </div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">    /// intermediate variable for beta computation</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aa8b5eb8db4a2bef62b290e77ef579b62">  201</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aa8b5eb8db4a2bef62b290e77ef579b62">d_deltaMid</a>;</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment"></span> </div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">    /// intermediate variable for beta computation</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2ee7dacce21c26cc4c4f3902612e6940">  204</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2ee7dacce21c26cc4c4f3902612e6940">d_deltaOld</a>;</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment"></span> </div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">    /// storage for beta- the parameter for updating the conjugate direction</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">    /// d_beta = (d_deltaNew - d_deltaMid)/d_deltaOld</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2bbbe4de7f78e7167eee8bc6912724d5">  208</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2bbbe4de7f78e7167eee8bc6912724d5">d_beta</a>;</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment"></span> </div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a19e32314d9a5b17267e5d5aef39c7f9d">  211</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a19e32314d9a5b17267e5d5aef39c7f9d">d_gradMax</a>;</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment"></span> </div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">    /// storage for number of unknowns to be solved for in the nonlinear problem</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#af7d8a883dc0daa96af10c157d6dadb8f">  214</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#af7d8a883dc0daa96af10c157d6dadb8f">d_numberUnknowns</a>;</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment"></span> </div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment">    /// storage for current nonlinear cg iteration count</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6b0321afee22f5656aed55945e0237c6">  217</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6b0321afee22f5656aed55945e0237c6">d_iter</a>;</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment"></span> </div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">     * Storage for vector of flags (0 or 1) with size equal to the size of the</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">     * solution vector of the nonlinear problem. If the flag value is 1 for an</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">     * index in the vector, the corresponding entry in the solution vector is</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">     * allowed to be updated and vice-versa if flag value is 0 for an index.</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad2d102da90772d1ad75e0e00e275c5cc">  225</a></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad2d102da90772d1ad75e0e00e275c5cc">d_unknownCountFlag</a>;</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment"></span> </div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">    /// line search stopping tolerance</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a4546110c4fbe7f1c698592c737dde676">  228</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a4546110c4fbe7f1c698592c737dde676">d_lineSearchTolerance</a>;</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment"></span> </div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">    /// maximum number of line search iterations</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e22714dbd8a2aa6e7cb031850501f0e">  231</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e22714dbd8a2aa6e7cb031850501f0e">d_lineSearchMaxIterations</a>;</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment"></span> </div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">    /// damping parameter (0,1] to be multiplied with the steepest descent</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">    /// direction, which controls the initial guess to the line search</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment">    /// iteration.</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aa9ab3ee1426bbc28ccf09d76fc45bfc8">  236</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aa9ab3ee1426bbc28ccf09d76fc45bfc8">d_lineSearchDampingParameter</a>;</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment"></span> </div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment">    /// flag which restarts the CG if large increment to the solution vector</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment">    /// happens during line search</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#abe84a79c9cd09527fa5ec9e55f180ed2">  240</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#abe84a79c9cd09527fa5ec9e55f180ed2">d_isCGRestartDueToLargeIncrement</a>;</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment"></span> </div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span><span class="comment">    /// maximum allowed increment (measured as L_{inf}(delta x)) in solution</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment">    /// vector beyond which CG is restarted</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a3dcc22256c9459a63d2282c1b337efca">  244</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a3dcc22256c9459a63d2282c1b337efca">d_maxSolutionIncrementLinf</a>;</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment"></span> </div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">    /// line search data</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a631af583436505c49bef2ab2c9ab6428">  247</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a631af583436505c49bef2ab2c9ab6428">d_alphaChk</a>;</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="comment"></span> </div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="comment">    /// line search data</span></div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad9872f6748abe451b429876608c5b7bc">  250</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad9872f6748abe451b429876608c5b7bc">d_etaPChk</a>;</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment"></span> </div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">    /// line search data</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2f0125f79752692319953f719bac2c8d">  253</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2f0125f79752692319953f719bac2c8d">d_etaChk</a>;</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment"></span> </div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">    /// line search data</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a75443c183389a12a699ff6ef877104c7">  256</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a75443c183389a12a699ff6ef877104c7">d_eta</a>;</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment"></span> </div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">    /// line search data</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a199816c55b7c868101570a2de47ac09d">  259</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a199816c55b7c868101570a2de47ac09d">d_etaAlphaZeroChk</a>;</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment"></span> </div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">    /// line search data</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a1f96a445239776cfffdba6ec989726ab">  262</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a1f96a445239776cfffdba6ec989726ab">d_functionValueChk</a>;</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment"></span> </div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment">    /// line search data</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a4a9a3d7790de5e021ebed763d18860c6">  265</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a4a9a3d7790de5e021ebed763d18860c6">d_functionalValueAfterAlphUpdateChk</a>;</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment"></span> </div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment">    /// line search iter</span></div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9239f33841bba07d23cd225069f345d1">  268</a></span><span class="comment"></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9239f33841bba07d23cd225069f345d1">d_lineSearchRestartIterChk</a>;</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment"></span> </div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a76eb505985431b805caec2dda244c8ee">  271</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a76eb505985431b805caec2dda244c8ee">d_useSingleAtomSolutionsInitialGuess</a>;</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span> </div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a93a473fa34cd529ee78531857241369f">  274</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a93a473fa34cd529ee78531857241369f">d_isCurvatureOnlyLineSearchStoppingCondition</a>;</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span> </div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span>    <span class="comment">// parallel objects</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a96944d9e79bf6ccf38e86b6da366e190">  277</a></span>    MPI_Comm                   <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a96944d9e79bf6ccf38e86b6da366e190">mpi_communicator</a>;</div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a734b7f3dca0af43a51171dde38813feb">  278</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a734b7f3dca0af43a51171dde38813feb">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6795bd86340932e093734407d7fbb380">  279</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6795bd86340932e093734407d7fbb380">this_mpi_process</a>;</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno"><a class="line" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9c4c297c5a84d7b5b0a152213b1bd601">  280</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9c4c297c5a84d7b5b0a152213b1bd601">pcout</a>;</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>  };</div>
+</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span> </div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="preprocessor">#endif </span><span class="comment">// CGPRPNonLinearSolver_h</span></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></div><div class="ttdoc">Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver.</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a124bb0c681b685fa3ccff00b8dc1d4d2"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a124bb0c681b685fa3ccff00b8dc1d4d2">dftfe::cgPRPNonLinearSolver::computeResidualL2Norm</a></div><div class="ttdeci">double computeResidualL2Norm() const</div><div class="ttdoc">Compute residual L2-norm.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a189f6b2553901b5c64160b0b7be40f9a"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a189f6b2553901b5c64160b0b7be40f9a">dftfe::cgPRPNonLinearSolver::save</a></div><div class="ttdeci">void save(const std::string &amp;checkpointFileName)</div><div class="ttdoc">Create checkpoint file for current state of the cg solver.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a199816c55b7c868101570a2de47ac09d"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a199816c55b7c868101570a2de47ac09d">dftfe::cgPRPNonLinearSolver::d_etaAlphaZeroChk</a></div><div class="ttdeci">double d_etaAlphaZeroChk</div><div class="ttdoc">line search data</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:259</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a19e32314d9a5b17267e5d5aef39c7f9d"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a19e32314d9a5b17267e5d5aef39c7f9d">dftfe::cgPRPNonLinearSolver::d_gradMax</a></div><div class="ttdeci">double d_gradMax</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:211</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a1e07d27c3d258364f2a3ac8fcb4a8369"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a1e07d27c3d258364f2a3ac8fcb4a8369">dftfe::cgPRPNonLinearSolver::d_conjugateDirection</a></div><div class="ttdeci">std::vector&lt; double &gt; d_conjugateDirection</div><div class="ttdoc">storage for conjugate direction</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:188</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a1f96a445239776cfffdba6ec989726ab"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a1f96a445239776cfffdba6ec989726ab">dftfe::cgPRPNonLinearSolver::d_functionValueChk</a></div><div class="ttdeci">double d_functionValueChk</div><div class="ttdoc">line search data</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:262</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a20da76a8080aeaf04af92bf1cb83b5dd"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a20da76a8080aeaf04af92bf1cb83b5dd">dftfe::cgPRPNonLinearSolver::lineSearch</a></div><div class="ttdeci">nonLinearSolver::ReturnValueType lineSearch(nonlinearSolverProblem &amp;problem, const double tolerance, const unsigned int maxNumberIterations, const unsigned int debugLevel, const std::string checkpointFileName=&quot;&quot;, const int startingIter=-1, const bool isCheckpointRestart=false)</div><div class="ttdoc">Perform line search.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a26f389399477411e2bd73cc0434442bf"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a26f389399477411e2bd73cc0434442bf">dftfe::cgPRPNonLinearSolver::computeDeltas</a></div><div class="ttdeci">void computeDeltas()</div><div class="ttdoc">Compute delta new and delta mid.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a2bbbe4de7f78e7167eee8bc6912724d5"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2bbbe4de7f78e7167eee8bc6912724d5">dftfe::cgPRPNonLinearSolver::d_beta</a></div><div class="ttdeci">double d_beta</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:208</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a2d423b349da3e8ef803f704c0aa7d1f5"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2d423b349da3e8ef803f704c0aa7d1f5">dftfe::cgPRPNonLinearSolver::~cgPRPNonLinearSolver</a></div><div class="ttdeci">~cgPRPNonLinearSolver()</div><div class="ttdoc">Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a2ee7dacce21c26cc4c4f3902612e6940"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2ee7dacce21c26cc4c4f3902612e6940">dftfe::cgPRPNonLinearSolver::d_deltaOld</a></div><div class="ttdeci">double d_deltaOld</div><div class="ttdoc">intermediate variable for beta computation</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:204</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a2f0125f79752692319953f719bac2c8d"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2f0125f79752692319953f719bac2c8d">dftfe::cgPRPNonLinearSolver::d_etaChk</a></div><div class="ttdeci">double d_etaChk</div><div class="ttdoc">line search data</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:253</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a3dcc22256c9459a63d2282c1b337efca"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a3dcc22256c9459a63d2282c1b337efca">dftfe::cgPRPNonLinearSolver::d_maxSolutionIncrementLinf</a></div><div class="ttdeci">double d_maxSolutionIncrementLinf</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:244</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a4546110c4fbe7f1c698592c737dde676"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a4546110c4fbe7f1c698592c737dde676">dftfe::cgPRPNonLinearSolver::d_lineSearchTolerance</a></div><div class="ttdeci">const double d_lineSearchTolerance</div><div class="ttdoc">line search stopping tolerance</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:228</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a4a9a3d7790de5e021ebed763d18860c6"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a4a9a3d7790de5e021ebed763d18860c6">dftfe::cgPRPNonLinearSolver::d_functionalValueAfterAlphUpdateChk</a></div><div class="ttdeci">double d_functionalValueAfterAlphUpdateChk</div><div class="ttdoc">line search data</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:265</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a616647c3f1d5ea38a7ba386fe7e12041"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a616647c3f1d5ea38a7ba386fe7e12041">dftfe::cgPRPNonLinearSolver::d_steepestDirectionOld</a></div><div class="ttdeci">std::vector&lt; double &gt; d_steepestDirectionOld</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:195</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a631af583436505c49bef2ab2c9ab6428"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a631af583436505c49bef2ab2c9ab6428">dftfe::cgPRPNonLinearSolver::d_alphaChk</a></div><div class="ttdeci">double d_alphaChk</div><div class="ttdoc">line search data</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:247</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a6795bd86340932e093734407d7fbb380"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6795bd86340932e093734407d7fbb380">dftfe::cgPRPNonLinearSolver::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:279</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a6b0321afee22f5656aed55945e0237c6"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6b0321afee22f5656aed55945e0237c6">dftfe::cgPRPNonLinearSolver::d_iter</a></div><div class="ttdeci">unsigned int d_iter</div><div class="ttdoc">storage for current nonlinear cg iteration count</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:217</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a734b7f3dca0af43a51171dde38813feb"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a734b7f3dca0af43a51171dde38813feb">dftfe::cgPRPNonLinearSolver::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:278</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a75443c183389a12a699ff6ef877104c7"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a75443c183389a12a699ff6ef877104c7">dftfe::cgPRPNonLinearSolver::d_eta</a></div><div class="ttdeci">double d_eta</div><div class="ttdoc">line search data</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:256</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a76eb505985431b805caec2dda244c8ee"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a76eb505985431b805caec2dda244c8ee">dftfe::cgPRPNonLinearSolver::d_useSingleAtomSolutionsInitialGuess</a></div><div class="ttdeci">bool d_useSingleAtomSolutionsInitialGuess</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:271</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a7bb90f7e15efc7aad6a2ddab565eb60a"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7bb90f7e15efc7aad6a2ddab565eb60a">dftfe::cgPRPNonLinearSolver::computeTotalNumberUnknowns</a></div><div class="ttdeci">unsigned int computeTotalNumberUnknowns() const</div><div class="ttdoc">Compute the total number of unknowns in all processors.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a7e148abbafa347569ce898ee0252c5af"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e148abbafa347569ce898ee0252c5af">dftfe::cgPRPNonLinearSolver::computeDeltaD</a></div><div class="ttdeci">std::pair&lt; double, double &gt; computeDeltaD()</div><div class="ttdoc">Compute delta_d and eta_p.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a7e22714dbd8a2aa6e7cb031850501f0e"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e22714dbd8a2aa6e7cb031850501f0e">dftfe::cgPRPNonLinearSolver::d_lineSearchMaxIterations</a></div><div class="ttdeci">const unsigned int d_lineSearchMaxIterations</div><div class="ttdoc">maximum number of line search iterations</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:231</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a92100670185950b1999ef4b6440e7976"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a92100670185950b1999ef4b6440e7976">dftfe::cgPRPNonLinearSolver::d_deltaNew</a></div><div class="ttdeci">double d_deltaNew</div><div class="ttdoc">intermediate variable for beta computation</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:198</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a9239f33841bba07d23cd225069f345d1"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9239f33841bba07d23cd225069f345d1">dftfe::cgPRPNonLinearSolver::d_lineSearchRestartIterChk</a></div><div class="ttdeci">int d_lineSearchRestartIterChk</div><div class="ttdoc">line search iter</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:268</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a93a473fa34cd529ee78531857241369f"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a93a473fa34cd529ee78531857241369f">dftfe::cgPRPNonLinearSolver::d_isCurvatureOnlyLineSearchStoppingCondition</a></div><div class="ttdeci">bool d_isCurvatureOnlyLineSearchStoppingCondition</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:274</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a96944d9e79bf6ccf38e86b6da366e190"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a96944d9e79bf6ccf38e86b6da366e190">dftfe::cgPRPNonLinearSolver::mpi_communicator</a></div><div class="ttdeci">MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:277</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a978ed675629e3570f2e6702a5d9bfcef"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a978ed675629e3570f2e6702a5d9bfcef">dftfe::cgPRPNonLinearSolver::solve</a></div><div class="ttdeci">nonLinearSolver::ReturnValueType solve(nonlinearSolverProblem &amp;problem, const std::string checkpointFileName=&quot;&quot;, const bool restart=false)</div><div class="ttdoc">Solve non-linear problem using Polak-Ribiere-Polyak nonlinar conjugate gradient method.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a9b7d95a108a92a9f36ce976bf0d781f5"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9b7d95a108a92a9f36ce976bf0d781f5">dftfe::cgPRPNonLinearSolver::initializeDirection</a></div><div class="ttdeci">void initializeDirection()</div><div class="ttdoc">Initialize direction.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_a9c4c297c5a84d7b5b0a152213b1bd601"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9c4c297c5a84d7b5b0a152213b1bd601">dftfe::cgPRPNonLinearSolver::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:280</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_aa8b5eb8db4a2bef62b290e77ef579b62"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aa8b5eb8db4a2bef62b290e77ef579b62">dftfe::cgPRPNonLinearSolver::d_deltaMid</a></div><div class="ttdeci">double d_deltaMid</div><div class="ttdoc">intermediate variable for beta computation</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:201</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_aa9ab3ee1426bbc28ccf09d76fc45bfc8"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aa9ab3ee1426bbc28ccf09d76fc45bfc8">dftfe::cgPRPNonLinearSolver::d_lineSearchDampingParameter</a></div><div class="ttdeci">double d_lineSearchDampingParameter</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:236</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_aac1c94491ec3af84a823082eac62e856"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aac1c94491ec3af84a823082eac62e856">dftfe::cgPRPNonLinearSolver::cgPRPNonLinearSolver</a></div><div class="ttdeci">cgPRPNonLinearSolver(const unsigned int maxNumberIterations, const unsigned int debugLevel, const MPI_Comm &amp;mpi_comm_parent, const double lineSearchTolerance=1.0e-6, const unsigned int lineSearchMaxIterations=10, const double lineSeachDampingParameter=1.0, const double maxIncrementSolLinf=1e+6, const bool isCurvatureOnlyLineSearchStoppingCondition=false)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_ab7a2a4652b7421c2e990c6949de40ba5"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ab7a2a4652b7421c2e990c6949de40ba5">dftfe::cgPRPNonLinearSolver::updateDirection</a></div><div class="ttdeci">void updateDirection()</div><div class="ttdoc">Update direction.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_abe84a79c9cd09527fa5ec9e55f180ed2"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#abe84a79c9cd09527fa5ec9e55f180ed2">dftfe::cgPRPNonLinearSolver::d_isCGRestartDueToLargeIncrement</a></div><div class="ttdeci">bool d_isCGRestartDueToLargeIncrement</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:240</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_ad10d1d9390073a7ad836f7a3dc9b24dc"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad10d1d9390073a7ad836f7a3dc9b24dc">dftfe::cgPRPNonLinearSolver::updateSolution</a></div><div class="ttdeci">bool updateSolution(const double alpha, const std::vector&lt; double &gt; &amp;direction, nonlinearSolverProblem &amp;problem)</div><div class="ttdoc">Update solution x -&gt; x + \alpha direction.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_ad2d102da90772d1ad75e0e00e275c5cc"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad2d102da90772d1ad75e0e00e275c5cc">dftfe::cgPRPNonLinearSolver::d_unknownCountFlag</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_unknownCountFlag</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:225</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_ad53a9cda238ee0d2d8cf69051e9163dc"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad53a9cda238ee0d2d8cf69051e9163dc">dftfe::cgPRPNonLinearSolver::d_gradient</a></div><div class="ttdeci">std::vector&lt; double &gt; d_gradient</div><div class="ttdoc">storage for the gradient of the nonlinear problem in the current cg step</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:191</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_ad8fbc76d611accc76c20c3901a8ccb52"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad8fbc76d611accc76c20c3901a8ccb52">dftfe::cgPRPNonLinearSolver::load</a></div><div class="ttdeci">void load(const std::string &amp;checkpointFileName)</div><div class="ttdoc">Load cg solver state from checkpoint file.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_ad9872f6748abe451b429876608c5b7bc"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad9872f6748abe451b429876608c5b7bc">dftfe::cgPRPNonLinearSolver::d_etaPChk</a></div><div class="ttdeci">double d_etaPChk</div><div class="ttdoc">line search data</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:250</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_ae775910470c51a65a373b4ff70011ad5"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ae775910470c51a65a373b4ff70011ad5">dftfe::cgPRPNonLinearSolver::computeEta</a></div><div class="ttdeci">double computeEta()</div><div class="ttdoc">Compute eta.</div></div>
+<div class="ttc" id="aclassdftfe_1_1cg_p_r_p_non_linear_solver_html_af7d8a883dc0daa96af10c157d6dadb8f"><div class="ttname"><a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#af7d8a883dc0daa96af10c157d6dadb8f">dftfe::cgPRPNonLinearSolver::d_numberUnknowns</a></div><div class="ttdeci">unsigned int d_numberUnknowns</div><div class="ttdoc">storage for number of unknowns to be solved for in the nonlinear problem</div><div class="ttdef"><b>Definition</b> cgPRPNonLinearSolver.h:214</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></div><div class="ttdoc">Base class for non-linear algebraic solver.</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae0e20e973c1797bd9ea9d06fb2aff9e7"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">dftfe::nonLinearSolver::ReturnValueType</a></div><div class="ttdeci">ReturnValueType</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></div><div class="ttdoc">Abstract class for solver functions.</div><div class="ttdef"><b>Definition</b> nonlinearSolverProblem.h:30</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anon_linear_solver_8h_html"><div class="ttname"><a href="non_linear_solver_8h.html">nonLinearSolver.h</a></div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="eigen_solver_8h_source.html">eigenSolver.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="operator_8h_source.html">operator.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="elpa_scala_manager_8h_source.html">elpaScalaManager.h</a>&quot;</code><br />
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+<p><a href="chebyshev_orthogonalized_subspace_iteration_solver_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver.  <a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#details">More...</a><br /></td></tr>
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+<a href="chebyshev_orthogonalized_subspace_iteration_solver_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef chebyshevOrthogonalizedSubspaceIterationSolver_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define chebyshevOrthogonalizedSubspaceIterationSolver_h</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="eigen_solver_8h.html">eigenSolver.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="operator_8h.html">operator.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="elpa_scala_manager_8h.html">elpaScalaManager.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span> </div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * @brief Concrete class implementing Chebyshev filtered orthogonalized subspace</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   * iteration solver.</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * @author Phani Motamarri, Sambit Das</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="foldopen" id="foldopen00037" data-start="{" data-end="};">
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">   37</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1eigen_solver_class.html">eigenSolverClass</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * @param mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @param mpi_comm_domain domain decomposition mpi communicator</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param lowerBoundWantedSpectrum Lower Bound of the Wanted Spectrum.</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param lowerBoundUnWantedSpectrum Lower Bound of the UnWanted Spectrum.</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a89c63d828f3841b92e2e13b1675d39ed">   48</a></span>    <a class="code hl_function" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a89c63d828f3841b92e2e13b1675d39ed">chebyshevOrthogonalizedSubspaceIterationSolver</a>(</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <span class="keyword">const</span> MPI_Comm &amp;     mpi_comm_parent,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> MPI_Comm &amp;     mpi_comm_domain,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keywordtype">double</span>               lowerBoundWantedSpectrum,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keywordtype">double</span>               lowerBoundUnWantedSpectrum,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keywordtype">double</span>               upperBoundUnWantedSpectrum,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;dftParams);</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment"></span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     * @brief Destructor.</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ab48a466ffbe1cdfdd2662e821dcdd286">   60</a></span>    <a class="code hl_function" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ab48a466ffbe1cdfdd2662e821dcdd286">~chebyshevOrthogonalizedSubspaceIterationSolver</a>();</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment"></span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * @brief Solve a generalized eigen problem.</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a09742c63c594a478ccaddc4412e7734a">   67</a></span>    <a class="code hl_function" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a09742c63c594a478ccaddc4412e7734a">solve</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;operatorMatrix,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>          <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;                                 elpaScala,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>          <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *  eigenVectorsFlattened,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>          <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *  eigenVectorsRotFracDensityFlattened,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   totalNumberWaveFunctions,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   localVectorSize,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>          std::vector&lt;double&gt; &amp;eigenValues,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>          std::vector&lt;double&gt; &amp;residuals,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>          <span class="keyword">const</span> MPI_Comm &amp;     interBandGroupComm,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>          <span class="keyword">const</span> MPI_Comm &amp;     mpiCommDomain,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>           computeResidual,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>           useMixedPrec = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>           isFirstScf   = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment"></span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     * @brief Solve a generalized eigen problem.</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2f88acd848cb89f098ddc82799da0325">   85</a></span>    <a class="code hl_function" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2f88acd848cb89f098ddc82799da0325">solve</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;operatorMatrix,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>          std::vector&lt;<a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec&lt;double&gt;</a>&gt; &amp;           eigenVectors,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>          std::vector&lt;double&gt; &amp;                              eigenValues,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>          std::vector&lt;double&gt; &amp;                              residuals);</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment"></span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     * @brief reinit spectrum bounds</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a34cc1a9a57e84e79e392841219886fff">   94</a></span>    <a class="code hl_function" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a34cc1a9a57e84e79e392841219886fff">reinitSpectrumBounds</a>(<span class="keywordtype">double</span> lowerBoundWantedSpectrum,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>                         <span class="keywordtype">double</span> lowerBoundUnWantedSpectrum,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>                         <span class="keywordtype">double</span> upperBoundUnWantedSpectrum);</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span> </div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a8b5ca06477f15c51462872176b302d3b">   99</a></span>    <span class="keyword">const</span> MPI_Comm <a class="code hl_variable" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a8b5ca06477f15c51462872176b302d3b">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    <span class="comment">// stores lower bound of wanted spectrum</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ac30968f1172a04229462ad8e1f8c1786">  103</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ac30968f1172a04229462ad8e1f8c1786">d_lowerBoundWantedSpectrum</a>;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    <span class="comment">// stores lower bound of unwanted spectrum</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a8cb760ab7fd8b527ab710f0328447195">  108</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a8cb760ab7fd8b527ab710f0328447195">d_lowerBoundUnWantedSpectrum</a>;</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span> </div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span> </div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    <span class="comment">// stores upper bound of unwanted spectrum</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aefeb52292083b3b6d78d26a8348aa07c">  114</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aefeb52292083b3b6d78d26a8348aa07c">d_upperBoundUnWantedSpectrum</a>;</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span> </div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span> </div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2e8212ba31d2867b59c1597cdd050e30">  117</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_variable" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2e8212ba31d2867b59c1597cdd050e30">d_dftParams</a>;</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>    <span class="comment">// variables for printing out and timing</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aafde4dcf28e61ef1330dd1f7d5b1fc36">  122</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aafde4dcf28e61ef1330dd1f7d5b1fc36">pcout</a>;</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a180d28207594ab792123c79c280e7a14">  123</a></span>    dealii::TimerOutput        <a class="code hl_variable" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a180d28207594ab792123c79c280e7a14">computing_timer</a>;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>  };</div>
+</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></div><div class="ttdoc">Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver.</div><div class="ttdef"><b>Definition</b> chebyshevOrthogonalizedSubspaceIterationSolver.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_a09742c63c594a478ccaddc4412e7734a"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a09742c63c594a478ccaddc4412e7734a">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::solve</a></div><div class="ttdeci">void solve(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, elpaScalaManager &amp;elpaScala, dataTypes::number *eigenVectorsFlattened, dataTypes::number *eigenVectorsRotFracDensityFlattened, const unsigned int totalNumberWaveFunctions, const unsigned int localVectorSize, std::vector&lt; double &gt; &amp;eigenValues, std::vector&lt; double &gt; &amp;residuals, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, const bool computeResidual, const bool useMixedPrec=false, const bool isFirstScf=false)</div><div class="ttdoc">Solve a generalized eigen problem.</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_a180d28207594ab792123c79c280e7a14"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a180d28207594ab792123c79c280e7a14">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::computing_timer</a></div><div class="ttdeci">dealii::TimerOutput computing_timer</div><div class="ttdef"><b>Definition</b> chebyshevOrthogonalizedSubspaceIterationSolver.h:123</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_a2e8212ba31d2867b59c1597cdd050e30"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2e8212ba31d2867b59c1597cdd050e30">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_dftParams</a></div><div class="ttdeci">const dftParameters &amp; d_dftParams</div><div class="ttdef"><b>Definition</b> chebyshevOrthogonalizedSubspaceIterationSolver.h:117</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_a2f88acd848cb89f098ddc82799da0325"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2f88acd848cb89f098ddc82799da0325">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::solve</a></div><div class="ttdeci">void solve(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;eigenVectors, std::vector&lt; double &gt; &amp;eigenValues, std::vector&lt; double &gt; &amp;residuals)</div><div class="ttdoc">Solve a generalized eigen problem.</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_a34cc1a9a57e84e79e392841219886fff"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a34cc1a9a57e84e79e392841219886fff">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::reinitSpectrumBounds</a></div><div class="ttdeci">void reinitSpectrumBounds(double lowerBoundWantedSpectrum, double lowerBoundUnWantedSpectrum, double upperBoundUnWantedSpectrum)</div><div class="ttdoc">reinit spectrum bounds</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_a89c63d828f3841b92e2e13b1675d39ed"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a89c63d828f3841b92e2e13b1675d39ed">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::chebyshevOrthogonalizedSubspaceIterationSolver</a></div><div class="ttdeci">chebyshevOrthogonalizedSubspaceIterationSolver(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, double lowerBoundWantedSpectrum, double lowerBoundUnWantedSpectrum, double upperBoundUnWantedSpectrum, const dftParameters &amp;dftParams)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_a8b5ca06477f15c51462872176b302d3b"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a8b5ca06477f15c51462872176b302d3b">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> chebyshevOrthogonalizedSubspaceIterationSolver.h:99</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_a8cb760ab7fd8b527ab710f0328447195"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a8cb760ab7fd8b527ab710f0328447195">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_lowerBoundUnWantedSpectrum</a></div><div class="ttdeci">double d_lowerBoundUnWantedSpectrum</div><div class="ttdef"><b>Definition</b> chebyshevOrthogonalizedSubspaceIterationSolver.h:108</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_aafde4dcf28e61ef1330dd1f7d5b1fc36"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aafde4dcf28e61ef1330dd1f7d5b1fc36">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> chebyshevOrthogonalizedSubspaceIterationSolver.h:122</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_ab48a466ffbe1cdfdd2662e821dcdd286"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ab48a466ffbe1cdfdd2662e821dcdd286">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::~chebyshevOrthogonalizedSubspaceIterationSolver</a></div><div class="ttdeci">~chebyshevOrthogonalizedSubspaceIterationSolver()</div><div class="ttdoc">Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_ac30968f1172a04229462ad8e1f8c1786"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ac30968f1172a04229462ad8e1f8c1786">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_lowerBoundWantedSpectrum</a></div><div class="ttdeci">double d_lowerBoundWantedSpectrum</div><div class="ttdef"><b>Definition</b> chebyshevOrthogonalizedSubspaceIterationSolver.h:103</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html_aefeb52292083b3b6d78d26a8348aa07c"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aefeb52292083b3b6d78d26a8348aa07c">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_upperBoundUnWantedSpectrum</a></div><div class="ttdeci">double d_upperBoundUnWantedSpectrum</div><div class="ttdef"><b>Definition</b> chebyshevOrthogonalizedSubspaceIterationSolver.h:114</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1eigen_solver_class_html"><div class="ttname"><a href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></div><div class="ttdoc">Base class for non-linear algebraic solver.</div><div class="ttdef"><b>Definition</b> eigenSolver.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></div><div class="ttdoc">Manager class for ELPA and ScaLAPACK.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aeigen_solver_8h_html"><div class="ttname"><a href="eigen_solver_8h.html">eigenSolver.h</a></div></div>
+<div class="ttc" id="aelpa_scala_manager_8h_html"><div class="ttname"><a href="elpa_scala_manager_8h.html">elpaScalaManager.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_ae16b50f6fbf917006c2e4078cf81e274"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dftfe::dataTypes::number</a></div><div class="ttdeci">double number</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:44</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6eb5a6a7b90fcfe5728075ad0ac84961"><div class="ttname"><a href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></div><div class="ttdeci">dealii::LinearAlgebra::distributed::Vector&lt; elem_type, dealii::MemorySpace::Host &gt; distributedCPUVec</div><div class="ttdef"><b>Definition</b> headers.h:97</div></div>
+<div class="ttc" id="aoperator_8h_html"><div class="ttname"><a href="operator_8h.html">operator.h</a></div></div>
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+  <div class="headertitle"><div class="title">chebyshevOrthogonalizedSubspaceIterationSolverDevice.h</div></div>
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+<a href="chebyshev_orthogonalized_subspace_iteration_solver_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#  ifndef chebyshevOrthogonalizedSubspaceIterationSolverDevice_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#    define chebyshevOrthogonalizedSubspaceIterationSolverDevice_h</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &quot;<a class="code" href="device_direct_c_c_l_wrapper_8h.html">deviceDirectCCLWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &quot;<a class="code" href="operator_8h.html">operator.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#    include &quot;<a class="code" href="elpa_scala_manager_8h.html">elpaScalaManager.h</a>&quot;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#    include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#    include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   * @brief Concrete class implementing Chebyshev filtered orthogonalized subspace</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * iteration solver.</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   * @author Sambit Das, Phani Motamarri</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  <span class="keyword">class </span>chebyshevOrthogonalizedSubspaceIterationSolverDevice</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * @param mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @param mpi_comm_domain domain decomposition mpi communicator</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param lowerBoundWantedSpectrum Lower Bound of the Wanted Spectrum.</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param lowerBoundUnWantedSpectrum Lower Bound of the UnWanted Spectrum.</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    chebyshevOrthogonalizedSubspaceIterationSolverDevice(</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <span class="keyword">const</span> MPI_Comm &amp;     mpi_comm_parent,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> MPI_Comm &amp;     mpi_comm_domain,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keywordtype">double</span>               lowerBoundWantedSpectrum,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keywordtype">double</span>               lowerBoundUnWantedSpectrum,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keywordtype">double</span>               upperBoundUnWantedSpectrum,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> dftParameters &amp;dftParams);</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment"></span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     * @brief Solve a generalized eigen problem.</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    solve(operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>          <span class="keyword">const</span> std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt;</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>            <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;&gt; &amp;              BLASWrapperPtr,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>          elpaScalaManager &amp;                                   elpaScala,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>          <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *      eigenVectorsFlattenedDevice,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>          <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *      eigenVectorsRotFracDensityFlattenedDevice,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>       flattenedSize,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>       totalNumberWaveFunctions,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>          std::vector&lt;double&gt; &amp;    eigenValues,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>          std::vector&lt;double&gt; &amp;    residuals,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>          utils::DeviceCCLWrapper &amp;devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>          <span class="keyword">const</span> MPI_Comm &amp;         interBandGroupComm,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>               isFirstFilteringCall,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>               computeResidual,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>               useMixedPrecOverall = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>               isFirstScf          = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment"></span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * @brief Used for XL-BOMD.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    solveNoRR(</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>        &amp;                      BLASWrapperPtr,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      elpaScalaManager &amp;       elpaScala,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *      eigenVectorsFlattenedDevice,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>       flattenedSize,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>       totalNumberWaveFunctions,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>      std::vector&lt;double&gt; &amp;    eigenValues,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>      utils::DeviceCCLWrapper &amp;devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      <span class="keyword">const</span> MPI_Comm &amp;         interBandGroupComm,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>       numberPasses,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>               useMixedPrecOverall);</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span> </div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment"></span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     * @brief Used for LRD preconditioner, also required for XL-BOMD</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a9012f161a67342f72010e3e47e661c85">densityMatrixEigenBasisFirstOrderResponse</a>(</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>        &amp;                        BLASWrapperPtr,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *        eigenVectorsFlattenedDevice,</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         flattenedSize,</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         totalNumberWaveFunctions,</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;eigenValues,</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>               fermiEnergy,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>      std::vector&lt;double&gt; &amp;      densityMatDerFermiEnergy,</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>      utils::DeviceCCLWrapper &amp;  devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>      <span class="keyword">const</span> MPI_Comm &amp;           interBandGroupComm,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a> &amp;  elpaScala);</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment"></span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     * @brief reinit spectrum bounds</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    reinitSpectrumBounds(<span class="keywordtype">double</span> lowerBoundWantedSpectrum,</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>                         <span class="keywordtype">double</span> lowerBoundUnWantedSpectrum,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>                         <span class="keywordtype">double</span> upperBoundUnWantedSpectrum);</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>    <span class="keyword">const</span> MPI_Comm d_mpiCommParent;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>    <span class="comment">// stores lower bound of wanted spectrum</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>    <span class="keywordtype">double</span> d_lowerBoundWantedSpectrum;</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span> </div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    <span class="comment">// stores lower bound of unwanted spectrum</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>    <span class="keywordtype">double</span> d_lowerBoundUnWantedSpectrum;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>    <span class="comment">// stores upper bound of unwanted spectrum</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>    <span class="keywordtype">double</span> d_upperBoundUnWantedSpectrum;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span> </div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>    <span class="keyword">const</span> dftParameters &amp;d_dftParams;</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span> </div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>    <span class="comment">// variables for printing out and timing</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>    dealii::ConditionalOStream pcout;</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>    dealii::TimerOutput        computing_timer;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>  };</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></div><div class="ttdoc">Manager class for ELPA and ScaLAPACK.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="adevice_direct_c_c_l_wrapper_8h_html"><div class="ttname"><a href="device_direct_c_c_l_wrapper_8h.html">deviceDirectCCLWrapper.h</a></div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aelpa_scala_manager_8h_html"><div class="ttname"><a href="elpa_scala_manager_8h.html">elpaScalaManager.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_ae16b50f6fbf917006c2e4078cf81e274"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dftfe::dataTypes::number</a></div><div class="ttdeci">double number</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:44</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a9012f161a67342f72010e3e47e661c85"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a9012f161a67342f72010e3e47e661c85">dftfe::linearAlgebraOperations::densityMatrixEigenBasisFirstOrderResponse</a></div><div class="ttdeci">void densityMatrixEigenBasisFirstOrderResponse(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, T *X, const unsigned int N, const unsigned int numberLocalDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;mpiCommDomain, const MPI_Comm &amp;interBandGroupComm, const std::vector&lt; double &gt; &amp;eigenValues, const double fermiEnergy, std::vector&lt; double &gt; &amp;densityMatDerFermiEnergy, elpaScalaManager &amp;elpaScala, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute first order response in density matrix with respect to perturbation in the Hamiltonian....</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="aoperator_8h_html"><div class="ttname"><a href="operator_8h.html">operator.h</a></div></div>
+</div><!-- fragment --></div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/classdftfe_1_1_atom_centered_spherical_function_base-members.html b/classdftfe_1_1_atom_centered_spherical_function_base-members.html
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionBase Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">getDerivativeValue</a>(double r) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">getRadialValue</a>(double r) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+</table></div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pro-attribs">Protected Attributes</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_base-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionBase Class Reference<span class="mlabels"><span class="mlabel">abstract</span></span></div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_base_8h_source.html">AtomCenteredSphericalFunctionBase.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionBase:</div>
+<div class="dyncontent">
+ <div class="center">
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+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a54078bc5daee9372852cb2e98882857c" id="r_a54078bc5daee9372852cb2e98882857c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a54078bc5daee9372852cb2e98882857c">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:a54078bc5daee9372852cb2e98882857c"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a54078bc5daee9372852cb2e98882857c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns the l-quantum number associated with the spherical function  <br /></td></tr>
+<tr class="separator:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a98dd30e81e121516e20a6c76b08dedb0" id="r_a98dd30e81e121516e20a6c76b08dedb0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a98dd30e81e121516e20a6c76b08dedb0"><td class="mdescLeft">&#160;</td><td class="mdescRight">COmputes the Radial-Integral value.  <br /></td></tr>
+<tr class="separator:a98dd30e81e121516e20a6c76b08dedb0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8f1ae34454f5b92a36c669b02f790c00" id="r_a8f1ae34454f5b92a36c669b02f790c00"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a8f1ae34454f5b92a36c669b02f790c00"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the maximum radial distance.  <br /></td></tr>
+<tr class="separator:a8f1ae34454f5b92a36c669b02f790c00"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad4219e32dfd703afd00edeac4f5adac6" id="r_ad4219e32dfd703afd00edeac4f5adac6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad4219e32dfd703afd00edeac4f5adac6"><td class="mdescLeft">&#160;</td><td class="mdescRight">Checks if the data is present.  <br /></td></tr>
+<tr class="separator:ad4219e32dfd703afd00edeac4f5adac6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aacef72bd797f7f027a74a94f1133d435" id="r_aacef72bd797f7f027a74a94f1133d435"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aacef72bd797f7f027a74a94f1133d435">getDerivativeValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:aacef72bd797f7f027a74a94f1133d435"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
+<tr class="separator:aacef72bd797f7f027a74a94f1133d435"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pro-attribs" name="pro-attribs"></a>
+Protected Attributes</h2></td></tr>
+<tr class="memitem:a6614271c483ada12974c1e44b442595b" id="r_a6614271c483ada12974c1e44b442595b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td></tr>
+<tr class="separator:a6614271c483ada12974c1e44b442595b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae57d5fc1c2283a6d0054a1737047990d" id="r_ae57d5fc1c2283a6d0054a1737047990d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td></tr>
+<tr class="separator:ae57d5fc1c2283a6d0054a1737047990d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a39a7039d488d032e2a690880fa87d6ed" id="r_a39a7039d488d032e2a690880fa87d6ed"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td></tr>
+<tr class="separator:a39a7039d488d032e2a690880fa87d6ed"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="aacef72bd797f7f027a74a94f1133d435" name="aacef72bd797f7f027a74a94f1133d435"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aacef72bd797f7f027a74a94f1133d435">&#9670;&#160;</a></span>getDerivativeValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::AtomCenteredSphericalFunctionBase::getDerivativeValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>vector of size 3 comprising of function value, Radial-derivative value and Radial-secon derivative at distance r. </dd></dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0617dac3c3acc96a365ca534f0a63dc8">dftfe::AtomCenteredSphericalFunctionBessel</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5bdf42dcd93117309887ad3157246fe">dftfe::AtomCenteredSphericalFunctionGaussian</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a50207210a59eef866d1a09c82501b28a">dftfe::AtomCenteredSphericalFunctionSinc</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">dftfe::AtomCenteredSphericalFunctionSpline</a>, and <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#a808107dbab0531ae86f12e8c853279c6">dftfe::AtomCenteredSphericalFunctionZOverR</a>.</p>
+
+</div>
+</div>
+<a id="a98dd30e81e121516e20a6c76b08dedb0" name="a98dd30e81e121516e20a6c76b08dedb0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a98dd30e81e121516e20a6c76b08dedb0">&#9670;&#160;</a></span>getIntegralValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionBase::getIntegralValue </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>COmputes the Radial-Integral value. </p>
+<dl class="section return"><dt>Returns</dt><dd>Result of the radial-integration of the spherical function from d_rmin to d_cutOff </dd></dl>
+
+</div>
+</div>
+<a id="a4e6d9ea3af31ac9a2b16b2e7a2dd4f25" name="a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">&#9670;&#160;</a></span>getQuantumNumberl()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionBase::getQuantumNumberl </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns the l-quantum number associated with the spherical function </p>
+<dl class="section return"><dt>Returns</dt><dd>Quantum number l </dd></dl>
+
+</div>
+</div>
+<a id="a8f1ae34454f5b92a36c669b02f790c00" name="a8f1ae34454f5b92a36c669b02f790c00"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8f1ae34454f5b92a36c669b02f790c00">&#9670;&#160;</a></span>getRadialCutOff()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionBase::getRadialCutOff </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the maximum radial distance. </p>
+<dl class="section return"><dt>Returns</dt><dd>Cutoff distance </dd></dl>
+
+</div>
+</div>
+<a id="a54078bc5daee9372852cb2e98882857c" name="a54078bc5daee9372852cb2e98882857c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a54078bc5daee9372852cb2e98882857c">&#9670;&#160;</a></span>getRadialValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionBase::getRadialValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>function value at distance r </dd></dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#aec98ce0d41c048c58cfa842179715ea9">dftfe::AtomCenteredSphericalFunctionBessel</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ad2e49e21ca2d62f36e342c882a9581e7">dftfe::AtomCenteredSphericalFunctionGaussian</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#aaae97f41c916e578ae7d71c8e77f7dc2">dftfe::AtomCenteredSphericalFunctionSinc</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">dftfe::AtomCenteredSphericalFunctionSpline</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ac11de97fc708939047499e413f681501">dftfe::AtomCenteredSphericalFunctionZOverR</a>, and <a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#af90de2553f63b35f26fe85cf4d995330">dftfe::AtomPseudoWavefunctions</a>.</p>
+
+</div>
+</div>
+<a id="ad4219e32dfd703afd00edeac4f5adac6" name="ad4219e32dfd703afd00edeac4f5adac6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad4219e32dfd703afd00edeac4f5adac6">&#9670;&#160;</a></span>isDataPresent()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::AtomCenteredSphericalFunctionBase::isDataPresent </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Checks if the data is present. </p>
+<dl class="section return"><dt>Returns</dt><dd>True if function is present, false if not. </dd></dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a6614271c483ada12974c1e44b442595b" name="a6614271c483ada12974c1e44b442595b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6614271c483ada12974c1e44b442595b">&#9670;&#160;</a></span>d_cutOff</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionBase::d_cutOff</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a39a7039d488d032e2a690880fa87d6ed" name="a39a7039d488d032e2a690880fa87d6ed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a39a7039d488d032e2a690880fa87d6ed">&#9670;&#160;</a></span>d_DataPresent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::AtomCenteredSphericalFunctionBase::d_DataPresent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae57d5fc1c2283a6d0054a1737047990d" name="ae57d5fc1c2283a6d0054a1737047990d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae57d5fc1c2283a6d0054a1737047990d">&#9670;&#160;</a></span>d_lQuantumNumber</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionBase::d_lQuantumNumber</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_base_8h_source.html">AtomCenteredSphericalFunctionBase.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<meta name="generator" content="Doxygen 1.10.0"/>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">AtomCenteredSphericalFunctionBessel</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionBessel Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0d17636c0858e1db7a030ea5af2a352f">AtomCenteredSphericalFunctionBessel</a>(double RcParameter, double RmaxParameter, unsigned int lParameter)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#abf4f42fb4dffcc3f095603ca6a3ae04d">d_NormalizationConstant</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a19dde64b9eb69611212cc9d5e68d4afe">d_Rc</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a5609d82b980486a4d354a4ffcea63f36">d_rMinVal</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0617dac3c3acc96a365ca534f0a63dc8">getDerivativeValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a389b7fc60bc9adf621abd0d9b4308fe2">getQuantumNumbern</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#aec98ce0d41c048c58cfa842179715ea9">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#ab7c93b2386d19e74139e9e6d1362980a">getrMinVal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">dftfe::AtomCenteredSphericalFunctionBessel</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
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+<table cellspacing="0" cellpadding="0">
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html">AtomCenteredSphericalFunctionBessel</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_bessel-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionBessel Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_bessel_8h_source.html">AtomCenteredSphericalFunctionBessel.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionBessel:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_centered_spherical_function_bessel.png" usemap="#dftfe::AtomCenteredSphericalFunctionBessel_map" alt=""/>
+  <map id="dftfe::AtomCenteredSphericalFunctionBessel_map" name="dftfe::AtomCenteredSphericalFunctionBessel_map">
+<area href="classdftfe_1_1_atom_centered_spherical_function_base.html" alt="dftfe::AtomCenteredSphericalFunctionBase" shape="rect" coords="0,0,263,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a0d17636c0858e1db7a030ea5af2a352f" id="r_a0d17636c0858e1db7a030ea5af2a352f"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a0d17636c0858e1db7a030ea5af2a352f">AtomCenteredSphericalFunctionBessel</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">RcParameter</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">RmaxParameter</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lParameter</a>)</td></tr>
+<tr class="memdesc:a0d17636c0858e1db7a030ea5af2a352f"><td class="mdescLeft">&#160;</td><td class="mdescRight">Creates the Bessel function based on the 2 parameters.  <br /></td></tr>
+<tr class="separator:a0d17636c0858e1db7a030ea5af2a352f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aec98ce0d41c048c58cfa842179715ea9" id="r_aec98ce0d41c048c58cfa842179715ea9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aec98ce0d41c048c58cfa842179715ea9">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:aec98ce0d41c048c58cfa842179715ea9"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:aec98ce0d41c048c58cfa842179715ea9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a389b7fc60bc9adf621abd0d9b4308fe2" id="r_a389b7fc60bc9adf621abd0d9b4308fe2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a389b7fc60bc9adf621abd0d9b4308fe2">getQuantumNumbern</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a389b7fc60bc9adf621abd0d9b4308fe2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab7c93b2386d19e74139e9e6d1362980a" id="r_ab7c93b2386d19e74139e9e6d1362980a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab7c93b2386d19e74139e9e6d1362980a">getrMinVal</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:ab7c93b2386d19e74139e9e6d1362980a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0617dac3c3acc96a365ca534f0a63dc8" id="r_a0617dac3c3acc96a365ca534f0a63dc8"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a0617dac3c3acc96a365ca534f0a63dc8">getDerivativeValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a0617dac3c3acc96a365ca534f0a63dc8"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a0617dac3c3acc96a365ca534f0a63dc8"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns the l-quantum number associated with the spherical function  <br /></td></tr>
+<tr class="separator:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a98dd30e81e121516e20a6c76b08dedb0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">COmputes the Radial-Integral value.  <br /></td></tr>
+<tr class="separator:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a8f1ae34454f5b92a36c669b02f790c00"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the maximum radial distance.  <br /></td></tr>
+<tr class="separator:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ad4219e32dfd703afd00edeac4f5adac6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Checks if the data is present.  <br /></td></tr>
+<tr class="separator:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a5609d82b980486a4d354a4ffcea63f36" id="r_a5609d82b980486a4d354a4ffcea63f36"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a5609d82b980486a4d354a4ffcea63f36">d_rMinVal</a></td></tr>
+<tr class="separator:a5609d82b980486a4d354a4ffcea63f36"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:abf4f42fb4dffcc3f095603ca6a3ae04d" id="r_abf4f42fb4dffcc3f095603ca6a3ae04d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#abf4f42fb4dffcc3f095603ca6a3ae04d">d_NormalizationConstant</a></td></tr>
+<tr class="separator:abf4f42fb4dffcc3f095603ca6a3ae04d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a19dde64b9eb69611212cc9d5e68d4afe" id="r_a19dde64b9eb69611212cc9d5e68d4afe"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a19dde64b9eb69611212cc9d5e68d4afe">d_Rc</a></td></tr>
+<tr class="separator:a19dde64b9eb69611212cc9d5e68d4afe"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a6614271c483ada12974c1e44b442595b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td></tr>
+<tr class="separator:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ae57d5fc1c2283a6d0054a1737047990d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td></tr>
+<tr class="separator:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a39a7039d488d032e2a690880fa87d6ed"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td></tr>
+<tr class="separator:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a0d17636c0858e1db7a030ea5af2a352f" name="a0d17636c0858e1db7a030ea5af2a352f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0d17636c0858e1db7a030ea5af2a352f">&#9670;&#160;</a></span>AtomCenteredSphericalFunctionBessel()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::AtomCenteredSphericalFunctionBessel::AtomCenteredSphericalFunctionBessel </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>RcParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>RmaxParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lParameter</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates the Bessel function based on the 2 parameters. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">RcParameter</td><td>coefficent for the bessel function </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">RmaxParameter</td><td>the maximum R afterwhich the function returns 0. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a0617dac3c3acc96a365ca534f0a63dc8" name="a0617dac3c3acc96a365ca534f0a63dc8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0617dac3c3acc96a365ca534f0a63dc8">&#9670;&#160;</a></span>getDerivativeValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::AtomCenteredSphericalFunctionBessel::getDerivativeValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>vector of size 3 comprising of function value, Radial-derivative value and Radial-secon derivative at distance r. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="a389b7fc60bc9adf621abd0d9b4308fe2" name="a389b7fc60bc9adf621abd0d9b4308fe2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a389b7fc60bc9adf621abd0d9b4308fe2">&#9670;&#160;</a></span>getQuantumNumbern()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionBessel::getQuantumNumbern </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aec98ce0d41c048c58cfa842179715ea9" name="aec98ce0d41c048c58cfa842179715ea9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aec98ce0d41c048c58cfa842179715ea9">&#9670;&#160;</a></span>getRadialValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionBessel::getRadialValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>function value at distance r </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="ab7c93b2386d19e74139e9e6d1362980a" name="ab7c93b2386d19e74139e9e6d1362980a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab7c93b2386d19e74139e9e6d1362980a">&#9670;&#160;</a></span>getrMinVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionBessel::getrMinVal </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="abf4f42fb4dffcc3f095603ca6a3ae04d" name="abf4f42fb4dffcc3f095603ca6a3ae04d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abf4f42fb4dffcc3f095603ca6a3ae04d">&#9670;&#160;</a></span>d_NormalizationConstant</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionBessel::d_NormalizationConstant</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a19dde64b9eb69611212cc9d5e68d4afe" name="a19dde64b9eb69611212cc9d5e68d4afe"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a19dde64b9eb69611212cc9d5e68d4afe">&#9670;&#160;</a></span>d_Rc</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionBessel::d_Rc</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5609d82b980486a4d354a4ffcea63f36" name="a5609d82b980486a4d354a4ffcea63f36"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5609d82b980486a4d354a4ffcea63f36">&#9670;&#160;</a></span>d_rMinVal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionBessel::d_rMinVal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_bessel_8h_source.html">AtomCenteredSphericalFunctionBessel.h</a></li>
+</ul>
+</div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Member List</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">AtomCenteredSphericalFunctionContainer</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionContainer Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a13eb26af02aeccbf0ff3efc6a2925ba0">atomSupportInElement</a>(unsigned int iElem)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ad5bfe7302c2ba29f9e6e194bb01447ec">computeSparseStructure</a>(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; NumberType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int quadratureIndex, const double cutOffVal=1.0E-8, const unsigned int cutOffType=0)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa5474a0b2b48afb7900fd96ecf007fb6">d_atomCoords</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#af1008b877d74018f21c12998c70a2ae2">d_atomicNumbers</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77ded61372eb250cb2514b9367525e7e">d_AtomIdsInCurrentProcess</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a8fb060be662c57aa4876c4c8fafa49e5">d_AtomIdsInElement</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a0ec84533d1d663e8547a9fd30fbf55ca">d_elementIdsInAtomCompactSupport</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae70c3a3ea8fcc61cd6a8f7cf1ee54c1e">d_elementIndexesInAtomCompactSupport</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#afe85b319effc9a56311c25d85faeb0dd">d_elementOneFieldIteratorsInAtomCompactSupport</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#abbf0bdfa7784298d1392be1a616950cd">d_numRadialSphericalFunctions</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77269574e812177291c6368ed78e9bab">d_numSphericalFunctions</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a24b0d5d730629fb9c7d7c02bc3fb0e5f">d_periodicImageCoord</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a228420859b96f15f0ff6a40394afe0a6">d_sparsityPattern</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae49dc9b11f643672f81097adfe3a1f98">d_sphericalFunctionsContainer</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ada1ac0e215e40e566060b004d0d505d9">d_totalSphericalFunctionIndexStart</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa7d11836691e8c9729013e3abe3616fa">getAtomCoordinates</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae0d266ca2268a95e340b349c4a193841">getAtomicNumbers</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7c7ef4d53a0e4d88413bc7659ac2a3bb">getAtomIdsInCurrentProcess</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7d36e0177c10d0c493acf9140627b39d">getAtomIdsInElement</a>(unsigned int iElem)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#afe9ecb1443bbbf0190143c0b0f141912">getDataForSparseStructure</a>(const std::map&lt; unsigned int, std::vector&lt; int &gt; &gt; &amp;sparsityPattern, const std::vector&lt; std::vector&lt; dealii::CellId &gt; &gt; &amp;elementIdsInAtomCompactSupport, const std::vector&lt; std::vector&lt; unsigned int &gt; &gt; &amp;elementIndexesInAtomCompactSupport, const std::vector&lt; unsigned int &gt; &amp;atomIdsInCurrentProcess, unsigned int numberElements)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a24b37aab0dd6443a9c4c869311ed042a">getMaximumNumberOfSphericalFunctions</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a411f556a781f31f28182df749defdad8">getNumAtomCentersSize</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab68ef8a09cd27367b8979e11c12b3ea9">getPeriodicImageCoordinatesList</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae2967faf3fa3dbad592b72738458d121">getSparsityPattern</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a159dfbec61f522c436e7ac29ac0b53ab">getSphericalFunctions</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a040a18a001d4feac841e90f110cac2fc">getTotalAtomsAndNonLocalElementsInCurrentProcessor</a>(unsigned int &amp;totalAtomsInCurrentProcessor, unsigned int &amp;totalNonLocalElements, std::vector&lt; unsigned int &gt; &amp;numberCellsForEachAtom, std::vector&lt; unsigned int &gt; &amp;numberCellsAccumNonLocalAtoms)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a31434cc00c7afe7807ae5ef1a17a5b1c">getTotalNumberOfRadialSphericalFunctions</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a1eee13633a46976ea10cd0e442bb9c04">getTotalNumberOfRadialSphericalFunctionsPerAtom</a>(unsigned int atomicNumber)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab6cb7ca667f673e5674b923cd9c355a9">getTotalNumberOfSphericalFunctionsInCurrentProcessor</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a339257c42991553326de1a8b3b9f57cd">getTotalNumberOfSphericalFunctionsPerAtom</a>(unsigned int atomicNumber)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a08cf85e2c80b37bd7733822f96e8d518">getTotalSphericalFunctionIndexStart</a>(unsigned int Znum, unsigned int alpha)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a05f2d1f56bcc4e02720ee36fab987128">init</a>(const std::vector&lt; unsigned int &gt; &amp;atomicNumbers, const std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; &amp;listOfSphericalFunctions)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#acd99b65cf6846390a4f0c51ee17f0e7a">initaliseCoordinates</a>(const std::vector&lt; double &gt; &amp;atomCoords, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords, const std::vector&lt; int &gt; &amp;imageIds)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae522ff49322e46da45bf6b1c967d7829">setImageCoordinates</a>(const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">AtomCenteredSphericalFunctionContainer</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pub-attribs">Public Attributes</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_container-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionContainer Class Reference</div></div>
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+
+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_container_8h_source.html">AtomCenteredSphericalFunctionContainer.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a05f2d1f56bcc4e02720ee36fab987128" id="r_a05f2d1f56bcc4e02720ee36fab987128"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a05f2d1f56bcc4e02720ee36fab987128">init</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomicNumbers</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">listOfSphericalFunctions</a>)</td></tr>
+<tr class="memdesc:a05f2d1f56bcc4e02720ee36fab987128"><td class="mdescLeft">&#160;</td><td class="mdescRight">Initialises the class with the atomicNumbers of various atoms and the AtomCenteredSphericalFn of various spherical functions. This function is only called once per run.  <br /></td></tr>
+<tr class="separator:a05f2d1f56bcc4e02720ee36fab987128"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:acd99b65cf6846390a4f0c51ee17f0e7a" id="r_acd99b65cf6846390a4f0c51ee17f0e7a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#acd99b65cf6846390a4f0c51ee17f0e7a">initaliseCoordinates</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomCoords</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">periodicCoords</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>)</td></tr>
+<tr class="memdesc:acd99b65cf6846390a4f0c51ee17f0e7a"><td class="mdescLeft">&#160;</td><td class="mdescRight">Initialises the position of atoms, the image posisiton and image ids after every update of atom positions.  <br /></td></tr>
+<tr class="separator:acd99b65cf6846390a4f0c51ee17f0e7a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a411f556a781f31f28182df749defdad8" id="r_a411f556a781f31f28182df749defdad8"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a411f556a781f31f28182df749defdad8">getNumAtomCentersSize</a> ()</td></tr>
+<tr class="memdesc:a411f556a781f31f28182df749defdad8"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the number of atoms present in domain.  <br /></td></tr>
+<tr class="separator:a411f556a781f31f28182df749defdad8"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa7d11836691e8c9729013e3abe3616fa" id="r_aa7d11836691e8c9729013e3abe3616fa"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa7d11836691e8c9729013e3abe3616fa">getAtomCoordinates</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:aa7d11836691e8c9729013e3abe3616fa"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the cooridnates of atom present in domain.  <br /></td></tr>
+<tr class="separator:aa7d11836691e8c9729013e3abe3616fa"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab68ef8a09cd27367b8979e11c12b3ea9" id="r_ab68ef8a09cd27367b8979e11c12b3ea9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab68ef8a09cd27367b8979e11c12b3ea9">getPeriodicImageCoordinatesList</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ab68ef8a09cd27367b8979e11c12b3ea9"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the map of atomId vs vector of image coordinates.  <br /></td></tr>
+<tr class="separator:ab68ef8a09cd27367b8979e11c12b3ea9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a339257c42991553326de1a8b3b9f57cd" id="r_a339257c42991553326de1a8b3b9f57cd"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a339257c42991553326de1a8b3b9f57cd">getTotalNumberOfSphericalFunctionsPerAtom</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomicNumber</a>)</td></tr>
+<tr class="memdesc:a339257c42991553326de1a8b3b9f57cd"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the he number of total spherical functions indexed by {ilm} associated with an atomic number. If the atomic number does not exist, it returns a zero.  <br /></td></tr>
+<tr class="separator:a339257c42991553326de1a8b3b9f57cd"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1eee13633a46976ea10cd0e442bb9c04" id="r_a1eee13633a46976ea10cd0e442bb9c04"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1eee13633a46976ea10cd0e442bb9c04">getTotalNumberOfRadialSphericalFunctionsPerAtom</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomicNumber</a>)</td></tr>
+<tr class="memdesc:a1eee13633a46976ea10cd0e442bb9c04"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the he number of radial spherical functions indexed by {i} associated with an atomic number. If the atomic number does not exist, it returns a zero.  <br /></td></tr>
+<tr class="separator:a1eee13633a46976ea10cd0e442bb9c04"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab6cb7ca667f673e5674b923cd9c355a9" id="r_ab6cb7ca667f673e5674b923cd9c355a9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab6cb7ca667f673e5674b923cd9c355a9">getTotalNumberOfSphericalFunctionsInCurrentProcessor</a> ()</td></tr>
+<tr class="memdesc:ab6cb7ca667f673e5674b923cd9c355a9"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the total number of total spherical functions indexed by {ilm} present in the current processor. If the atomic number does not exist, it returns a zero.  <br /></td></tr>
+<tr class="separator:ab6cb7ca667f673e5674b923cd9c355a9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a24b37aab0dd6443a9c4c869311ed042a" id="r_a24b37aab0dd6443a9c4c869311ed042a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a24b37aab0dd6443a9c4c869311ed042a">getMaximumNumberOfSphericalFunctions</a> ()</td></tr>
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+<tr class="memitem:a77269574e812177291c6368ed78e9bab" id="r_a77269574e812177291c6368ed78e9bab"><td class="memItemLeft" align="right" valign="top">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a77269574e812177291c6368ed78e9bab">d_numSphericalFunctions</a></td></tr>
+<tr class="separator:a77269574e812177291c6368ed78e9bab"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a228420859b96f15f0ff6a40394afe0a6" id="r_a228420859b96f15f0ff6a40394afe0a6"><td class="memItemLeft" align="right" valign="top">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a228420859b96f15f0ff6a40394afe0a6">d_sparsityPattern</a></td></tr>
+<tr class="separator:a228420859b96f15f0ff6a40394afe0a6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0ec84533d1d663e8547a9fd30fbf55ca" id="r_a0ec84533d1d663e8547a9fd30fbf55ca"><td class="memItemLeft" align="right" valign="top">std::vector&lt; std::vector&lt; dealii::CellId &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a0ec84533d1d663e8547a9fd30fbf55ca">d_elementIdsInAtomCompactSupport</a></td></tr>
+<tr class="separator:a0ec84533d1d663e8547a9fd30fbf55ca"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afe85b319effc9a56311c25d85faeb0dd" id="r_afe85b319effc9a56311c25d85faeb0dd"><td class="memItemLeft" align="right" valign="top">std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#afe85b319effc9a56311c25d85faeb0dd">d_elementOneFieldIteratorsInAtomCompactSupport</a></td></tr>
+<tr class="separator:afe85b319effc9a56311c25d85faeb0dd"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a77ded61372eb250cb2514b9367525e7e" id="r_a77ded61372eb250cb2514b9367525e7e"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a77ded61372eb250cb2514b9367525e7e">d_AtomIdsInCurrentProcess</a></td></tr>
+<tr class="separator:a77ded61372eb250cb2514b9367525e7e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8fb060be662c57aa4876c4c8fafa49e5" id="r_a8fb060be662c57aa4876c4c8fafa49e5"><td class="memItemLeft" align="right" valign="top">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8fb060be662c57aa4876c4c8fafa49e5">d_AtomIdsInElement</a></td></tr>
+<tr class="separator:a8fb060be662c57aa4876c4c8fafa49e5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ada1ac0e215e40e566060b004d0d505d9" id="r_ada1ac0e215e40e566060b004d0d505d9"><td class="memItemLeft" align="right" valign="top">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ada1ac0e215e40e566060b004d0d505d9">d_totalSphericalFunctionIndexStart</a></td></tr>
+<tr class="separator:ada1ac0e215e40e566060b004d0d505d9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a13eb26af02aeccbf0ff3efc6a2925ba0" name="a13eb26af02aeccbf0ff3efc6a2925ba0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a13eb26af02aeccbf0ff3efc6a2925ba0">&#9670;&#160;</a></span>atomSupportInElement()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::AtomCenteredSphericalFunctionContainer::atomSupportInElement </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>iElem</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad5bfe7302c2ba29f9e6e194bb01447ec" name="ad5bfe7302c2ba29f9e6e194bb01447ec"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad5bfe7302c2ba29f9e6e194bb01447ec">&#9670;&#160;</a></span>computeSparseStructure()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::AtomCenteredSphericalFunctionContainer::computeSparseStructure </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>cutOffVal</em><span class="paramdefsep"> = </span><span class="paramdefval">1.0E-8</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cutOffType</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa7d11836691e8c9729013e3abe3616fa" name="aa7d11836691e8c9729013e3abe3616fa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa7d11836691e8c9729013e3abe3616fa">&#9670;&#160;</a></span>getAtomCoordinates()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp; dftfe::AtomCenteredSphericalFunctionContainer::getAtomCoordinates </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the cooridnates of atom present in domain. </p>
+<dl class="section return"><dt>Returns</dt><dd>Returns atomCoords vector </dd></dl>
+
+</div>
+</div>
+<a id="ae0d266ca2268a95e340b349c4a193841" name="ae0d266ca2268a95e340b349c4a193841"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae0d266ca2268a95e340b349c4a193841">&#9670;&#160;</a></span>getAtomicNumbers()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; dftfe::AtomCenteredSphericalFunctionContainer::getAtomicNumbers </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the vector of size Natoms of all atoms in system. </p>
+
+</div>
+</div>
+<a id="a7c7ef4d53a0e4d88413bc7659ac2a3bb" name="a7c7ef4d53a0e4d88413bc7659ac2a3bb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c7ef4d53a0e4d88413bc7659ac2a3bb">&#9670;&#160;</a></span>getAtomIdsInCurrentProcess()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; dftfe::AtomCenteredSphericalFunctionContainer::getAtomIdsInCurrentProcess </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the atomIds of atoms present in current processor. </p>
+
+</div>
+</div>
+<a id="a7d36e0177c10d0c493acf9140627b39d" name="a7d36e0177c10d0c493acf9140627b39d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7d36e0177c10d0c493acf9140627b39d">&#9670;&#160;</a></span>getAtomIdsInElement()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; dftfe::AtomCenteredSphericalFunctionContainer::getAtomIdsInElement </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>iElem</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afe9ecb1443bbbf0190143c0b0f141912" name="afe9ecb1443bbbf0190143c0b0f141912"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afe9ecb1443bbbf0190143c0b0f141912">&#9670;&#160;</a></span>getDataForSparseStructure()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::AtomCenteredSphericalFunctionContainer::getDataForSparseStructure </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>sparsityPattern</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; dealii::CellId &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>elementIdsInAtomCompactSupport</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>elementIndexesInAtomCompactSupport</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomIdsInCurrentProcess</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberElements</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a24b37aab0dd6443a9c4c869311ed042a" name="a24b37aab0dd6443a9c4c869311ed042a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a24b37aab0dd6443a9c4c869311ed042a">&#9670;&#160;</a></span>getMaximumNumberOfSphericalFunctions()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionContainer::getMaximumNumberOfSphericalFunctions </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the maximum number of total spherical functions indexed by {ilm} across all atom Types present in atomNumbers vector. </p>
+
+</div>
+</div>
+<a id="a411f556a781f31f28182df749defdad8" name="a411f556a781f31f28182df749defdad8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a411f556a781f31f28182df749defdad8">&#9670;&#160;</a></span>getNumAtomCentersSize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionContainer::getNumAtomCentersSize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the number of atoms present in domain. </p>
+<dl class="section return"><dt>Returns</dt><dd>Returns size of atomicNumbers vector </dd></dl>
+
+</div>
+</div>
+<a id="ab68ef8a09cd27367b8979e11c12b3ea9" name="ab68ef8a09cd27367b8979e11c12b3ea9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab68ef8a09cd27367b8979e11c12b3ea9">&#9670;&#160;</a></span>getPeriodicImageCoordinatesList()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp; dftfe::AtomCenteredSphericalFunctionContainer::getPeriodicImageCoordinatesList </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the map of atomId vs vector of image coordinates. </p>
+<dl class="section return"><dt>Returns</dt><dd>Returns d_periodicImageCoord </dd></dl>
+
+</div>
+</div>
+<a id="ae2967faf3fa3dbad592b72738458d121" name="ae2967faf3fa3dbad592b72738458d121"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae2967faf3fa3dbad592b72738458d121">&#9670;&#160;</a></span>getSparsityPattern()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp; dftfe::AtomCenteredSphericalFunctionContainer::getSparsityPattern </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a159dfbec61f522c436e7ac29ac0b53ab" name="a159dfbec61f522c436e7ac29ac0b53ab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a159dfbec61f522c436e7ac29ac0b53ab">&#9670;&#160;</a></span>getSphericalFunctions()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a> &gt; &gt; &amp; dftfe::AtomCenteredSphericalFunctionContainer::getSphericalFunctions </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the shared_ptr of AtomCenteredSphericalFunctionBase associated with std::pair(atomic Number and lQuantumNo) </p>
+
+</div>
+</div>
+<a id="a040a18a001d4feac841e90f110cac2fc" name="a040a18a001d4feac841e90f110cac2fc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a040a18a001d4feac841e90f110cac2fc">&#9670;&#160;</a></span>getTotalAtomsAndNonLocalElementsInCurrentProcessor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::AtomCenteredSphericalFunctionContainer::getTotalAtomsAndNonLocalElementsInCurrentProcessor </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>totalAtomsInCurrentProcessor</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>totalNonLocalElements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>numberCellsForEachAtom</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>numberCellsAccumNonLocalAtoms</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[out]</td><td class="paramname">totalAtomsInCurrentProcessor</td><td>number of atoms in current processor based on compact support </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">totalNonLocalElements</td><td>number of nonLocal elements in current processor </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">numberCellsForEachAtom</td><td>number of cells associated which each atom in the current processor. vecot of size totalAtomsInCurrentProcessor </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">numberCellsAccumNonLocalAtoms</td><td>number of cells accumulated till iatom in current processor. vector of size totalAtomsInCurrentProcessor </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a31434cc00c7afe7807ae5ef1a17a5b1c" name="a31434cc00c7afe7807ae5ef1a17a5b1c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a31434cc00c7afe7807ae5ef1a17a5b1c">&#9670;&#160;</a></span>getTotalNumberOfRadialSphericalFunctions()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfRadialSphericalFunctions </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the total number of total radial-spherical functions indexed by {i} present in atomicNumbers list. </p>
+
+</div>
+</div>
+<a id="a1eee13633a46976ea10cd0e442bb9c04" name="a1eee13633a46976ea10cd0e442bb9c04"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1eee13633a46976ea10cd0e442bb9c04">&#9670;&#160;</a></span>getTotalNumberOfRadialSphericalFunctionsPerAtom()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfRadialSphericalFunctionsPerAtom </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>atomicNumber</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the he number of radial spherical functions indexed by {i} associated with an atomic number. If the atomic number does not exist, it returns a zero. </p>
+<dl class="section return"><dt>Returns</dt><dd>d_numRadialSphericalFunctions.find(atomicNumber)-&gt;size() </dd></dl>
+
+</div>
+</div>
+<a id="ab6cb7ca667f673e5674b923cd9c355a9" name="ab6cb7ca667f673e5674b923cd9c355a9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab6cb7ca667f673e5674b923cd9c355a9">&#9670;&#160;</a></span>getTotalNumberOfSphericalFunctionsInCurrentProcessor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfSphericalFunctionsInCurrentProcessor </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the total number of total spherical functions indexed by {ilm} present in the current processor. If the atomic number does not exist, it returns a zero. </p>
+
+</div>
+</div>
+<a id="a339257c42991553326de1a8b3b9f57cd" name="a339257c42991553326de1a8b3b9f57cd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a339257c42991553326de1a8b3b9f57cd">&#9670;&#160;</a></span>getTotalNumberOfSphericalFunctionsPerAtom()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfSphericalFunctionsPerAtom </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>atomicNumber</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the he number of total spherical functions indexed by {ilm} associated with an atomic number. If the atomic number does not exist, it returns a zero. </p>
+<dl class="section return"><dt>Returns</dt><dd>d_numSphericalFunctions.find(atomicNumber)-&gt;size() </dd></dl>
+
+</div>
+</div>
+<a id="a08cf85e2c80b37bd7733822f96e8d518" name="a08cf85e2c80b37bd7733822f96e8d518"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a08cf85e2c80b37bd7733822f96e8d518">&#9670;&#160;</a></span>getTotalSphericalFunctionIndexStart()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionContainer::getTotalSphericalFunctionIndexStart </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>alpha</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the startIndex of spherical Function alpha associated with atomic number Znum. </p>
+
+</div>
+</div>
+<a id="a05f2d1f56bcc4e02720ee36fab987128" name="a05f2d1f56bcc4e02720ee36fab987128"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a05f2d1f56bcc4e02720ee36fab987128">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::AtomCenteredSphericalFunctionContainer::init </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomicNumbers</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>listOfSphericalFunctions</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Initialises the class with the atomicNumbers of various atoms and the AtomCenteredSphericalFn of various spherical functions. This function is only called once per run. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomicNumbers</td><td>vector of size Natoms storing the Znumbers of various atoms present </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">listOfSphericalFunctions</td><td>map of std::pain (Znum, l) to the sphericalFUnction class shared pointer. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="acd99b65cf6846390a4f0c51ee17f0e7a" name="acd99b65cf6846390a4f0c51ee17f0e7a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acd99b65cf6846390a4f0c51ee17f0e7a">&#9670;&#160;</a></span>initaliseCoordinates()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::AtomCenteredSphericalFunctionContainer::initaliseCoordinates </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomCoords</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>periodicCoords</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Initialises the position of atoms, the image posisiton and image ids after every update of atom positions. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomCoords</td><td>vector of size 3*Natoms storing the X,Y,Z coordiantes of atom in cell. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">periodicCoords</td><td>vector of vector storing the image coordinates </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageIds</td><td>the image Id of image atoms present in periodicCoords input </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ae522ff49322e46da45bf6b1c967d7829" name="ae522ff49322e46da45bf6b1c967d7829"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae522ff49322e46da45bf6b1c967d7829">&#9670;&#160;</a></span>setImageCoordinates()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::AtomCenteredSphericalFunctionContainer::setImageCoordinates </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>periodicCoords</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="aa5474a0b2b48afb7900fd96ecf007fb6" name="aa5474a0b2b48afb7900fd96ecf007fb6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa5474a0b2b48afb7900fd96ecf007fb6">&#9670;&#160;</a></span>d_atomCoords</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::AtomCenteredSphericalFunctionContainer::d_atomCoords</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af1008b877d74018f21c12998c70a2ae2" name="af1008b877d74018f21c12998c70a2ae2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af1008b877d74018f21c12998c70a2ae2">&#9670;&#160;</a></span>d_atomicNumbers</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::AtomCenteredSphericalFunctionContainer::d_atomicNumbers</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a77ded61372eb250cb2514b9367525e7e" name="a77ded61372eb250cb2514b9367525e7e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a77ded61372eb250cb2514b9367525e7e">&#9670;&#160;</a></span>d_AtomIdsInCurrentProcess</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::AtomCenteredSphericalFunctionContainer::d_AtomIdsInCurrentProcess</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8fb060be662c57aa4876c4c8fafa49e5" name="a8fb060be662c57aa4876c4c8fafa49e5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8fb060be662c57aa4876c4c8fafa49e5">&#9670;&#160;</a></span>d_AtomIdsInElement</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; dftfe::AtomCenteredSphericalFunctionContainer::d_AtomIdsInElement</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0ec84533d1d663e8547a9fd30fbf55ca" name="a0ec84533d1d663e8547a9fd30fbf55ca"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0ec84533d1d663e8547a9fd30fbf55ca">&#9670;&#160;</a></span>d_elementIdsInAtomCompactSupport</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;dealii::CellId&gt; &gt; dftfe::AtomCenteredSphericalFunctionContainer::d_elementIdsInAtomCompactSupport</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae70c3a3ea8fcc61cd6a8f7cf1ee54c1e" name="ae70c3a3ea8fcc61cd6a8f7cf1ee54c1e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae70c3a3ea8fcc61cd6a8f7cf1ee54c1e">&#9670;&#160;</a></span>d_elementIndexesInAtomCompactSupport</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; dftfe::AtomCenteredSphericalFunctionContainer::d_elementIndexesInAtomCompactSupport</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afe85b319effc9a56311c25d85faeb0dd" name="afe85b319effc9a56311c25d85faeb0dd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afe85b319effc9a56311c25d85faeb0dd">&#9670;&#160;</a></span>d_elementOneFieldIteratorsInAtomCompactSupport</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt; &gt; dftfe::AtomCenteredSphericalFunctionContainer::d_elementOneFieldIteratorsInAtomCompactSupport</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abbf0bdfa7784298d1392be1a616950cd" name="abbf0bdfa7784298d1392be1a616950cd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abbf0bdfa7784298d1392be1a616950cd">&#9670;&#160;</a></span>d_numRadialSphericalFunctions</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::AtomCenteredSphericalFunctionContainer::d_numRadialSphericalFunctions</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a77269574e812177291c6368ed78e9bab" name="a77269574e812177291c6368ed78e9bab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a77269574e812177291c6368ed78e9bab">&#9670;&#160;</a></span>d_numSphericalFunctions</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::AtomCenteredSphericalFunctionContainer::d_numSphericalFunctions</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a24b0d5d730629fb9c7d7c02bc3fb0e5f" name="a24b0d5d730629fb9c7d7c02bc3fb0e5f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a24b0d5d730629fb9c7d7c02bc3fb0e5f">&#9670;&#160;</a></span>d_periodicImageCoord</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; dftfe::AtomCenteredSphericalFunctionContainer::d_periodicImageCoord</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a228420859b96f15f0ff6a40394afe0a6" name="a228420859b96f15f0ff6a40394afe0a6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a228420859b96f15f0ff6a40394afe0a6">&#9670;&#160;</a></span>d_sparsityPattern</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; dftfe::AtomCenteredSphericalFunctionContainer::d_sparsityPattern</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae49dc9b11f643672f81097adfe3a1f98" name="ae49dc9b11f643672f81097adfe3a1f98"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae49dc9b11f643672f81097adfe3a1f98">&#9670;&#160;</a></span>d_sphericalFunctionsContainer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;std::pair&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;, std::shared_ptr&lt;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a>&gt; &gt; dftfe::AtomCenteredSphericalFunctionContainer::d_sphericalFunctionsContainer</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ada1ac0e215e40e566060b004d0d505d9" name="ada1ac0e215e40e566060b004d0d505d9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ada1ac0e215e40e566060b004d0d505d9">&#9670;&#160;</a></span>d_totalSphericalFunctionIndexStart</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; dftfe::AtomCenteredSphericalFunctionContainer::d_totalSphericalFunctionIndexStart</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_container_8h_source.html">AtomCenteredSphericalFunctionContainer.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/classdftfe_1_1_atom_centered_spherical_function_core_density_spline-members.html b/classdftfe_1_1_atom_centered_spherical_function_core_density_spline-members.html
new file mode 100644
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div class="SRStatus" id="NoMatches">No Matches</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html">AtomCenteredSphericalFunctionCoreDensitySpline</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html#a373536a0dd2d86bd51f56a1cdc8eccba">AtomCenteredSphericalFunctionCoreDensitySpline</a>(std::string filename, double truncationTol=1E-10, bool consider0thEntry=true)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">d_radialSplineObject</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">d_rMin</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">getrMinVal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+</table></div><!-- contents -->
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diff --git a/classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html b/classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html">AtomCenteredSphericalFunctionCoreDensitySpline</a></li>  </ul>
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+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline Class Reference</div></div>
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+
+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_core_density_spline_8h_source.html">AtomCenteredSphericalFunctionCoreDensitySpline.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionCoreDensitySpline:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.png" usemap="#dftfe::AtomCenteredSphericalFunctionCoreDensitySpline_map" alt=""/>
+  <map id="dftfe::AtomCenteredSphericalFunctionCoreDensitySpline_map" name="dftfe::AtomCenteredSphericalFunctionCoreDensitySpline_map">
+<area href="classdftfe_1_1_atom_centered_spherical_function_spline.html" alt="dftfe::AtomCenteredSphericalFunctionSpline" shape="rect" coords="0,56,331,80"/>
+<area href="classdftfe_1_1_atom_centered_spherical_function_base.html" alt="dftfe::AtomCenteredSphericalFunctionBase" shape="rect" coords="0,0,331,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a373536a0dd2d86bd51f56a1cdc8eccba" id="r_a373536a0dd2d86bd51f56a1cdc8eccba"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a373536a0dd2d86bd51f56a1cdc8eccba">AtomCenteredSphericalFunctionCoreDensitySpline</a> (std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">filename</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">truncationTol</a>=1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">E</a>-10, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">consider0thEntry</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>)</td></tr>
+<tr class="memdesc:a373536a0dd2d86bd51f56a1cdc8eccba"><td class="mdescLeft">&#160;</td><td class="mdescRight">Creates splines for radial-core Density from file by applying suitable BC on spline and determining the cutOff Radius.  <br /></td></tr>
+<tr class="separator:a373536a0dd2d86bd51f56a1cdc8eccba"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td></tr>
+<tr class="memitem:a51c6ceba09faf571b76194cec6b824a2 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_a51c6ceba09faf571b76194cec6b824a2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a51c6ceba09faf571b76194cec6b824a2 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a51c6ceba09faf571b76194cec6b824a2 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7673d220d1e2b8ac5e75159158f6c607 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_a7673d220d1e2b8ac5e75159158f6c607"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a7673d220d1e2b8ac5e75159158f6c607 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
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+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns the l-quantum number associated with the spherical function  <br /></td></tr>
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+<tr class="memdesc:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">COmputes the Radial-Integral value.  <br /></td></tr>
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+<tr class="memdesc:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the maximum radial distance.  <br /></td></tr>
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+<tr class="memitem:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ad4219e32dfd703afd00edeac4f5adac6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Checks if the data is present.  <br /></td></tr>
+<tr class="separator:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td></tr>
+<tr class="memitem:ac4b25cbf2dc4f7ef2ab578b484953897 inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_ac4b25cbf2dc4f7ef2ab578b484953897"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">d_rMin</a></td></tr>
+<tr class="separator:ac4b25cbf2dc4f7ef2ab578b484953897 inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac222c8e8d0e0c7ea949a7de2b3909ceb inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_ac222c8e8d0e0c7ea949a7de2b3909ceb"><td class="memItemLeft" align="right" valign="top">alglib::spline1dinterpolant&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">d_radialSplineObject</a></td></tr>
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+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a6614271c483ada12974c1e44b442595b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td></tr>
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+<tr class="memitem:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ae57d5fc1c2283a6d0054a1737047990d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td></tr>
+<tr class="separator:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a39a7039d488d032e2a690880fa87d6ed"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td></tr>
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+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a373536a0dd2d86bd51f56a1cdc8eccba" name="a373536a0dd2d86bd51f56a1cdc8eccba"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a373536a0dd2d86bd51f56a1cdc8eccba">&#9670;&#160;</a></span>AtomCenteredSphericalFunctionCoreDensitySpline()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline::AtomCenteredSphericalFunctionCoreDensitySpline </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>filename</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>truncationTol</em><span class="paramdefsep"> = </span><span class="paramdefval">1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">E</a>-10</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>consider0thEntry</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates splines for radial-core Density from file by applying suitable BC on spline and determining the cutOff Radius. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">filename</td><td>the location of file containing the data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">truncationTol</td><td>the minimum function value afterwhich the function is truncated. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">consider0thEntry</td><td>whether to replace the 0th fn value with the 1st value in the data. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_core_density_spline_8h_source.html">AtomCenteredSphericalFunctionCoreDensitySpline.h</a></li>
+</ul>
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">AtomCenteredSphericalFunctionGaussian</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionGaussian Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#af2bf10390ff5f2ab9f22d639acada402">AtomCenteredSphericalFunctionGaussian</a>(double RcParameter, double RmaxParameter, unsigned int lParameter)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ae9b7017b2ef3f3cd1b35e3bda5acdfbf">d_NormalizationConstant</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#a4162ce0d3aad6749d500a1d35a3c772e">d_Rc</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#aa0ef9eb00904bb57b113511ff43ba772">d_rMinVal</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5bdf42dcd93117309887ad3157246fe">getDerivativeValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5c831d74e7aaafebb3a101c62daff62">getQuantumNumbern</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ad2e49e21ca2d62f36e342c882a9581e7">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#a1af26024c1a0aa01425b8dcf32404cb1">getrMinVal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">dftfe::AtomCenteredSphericalFunctionGaussian</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html">AtomCenteredSphericalFunctionGaussian</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_gaussian-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionGaussian Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_gaussian_8h_source.html">AtomCenteredSphericalFunctionGaussian.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionGaussian:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_centered_spherical_function_gaussian.png" usemap="#dftfe::AtomCenteredSphericalFunctionGaussian_map" alt=""/>
+  <map id="dftfe::AtomCenteredSphericalFunctionGaussian_map" name="dftfe::AtomCenteredSphericalFunctionGaussian_map">
+<area href="classdftfe_1_1_atom_centered_spherical_function_base.html" alt="dftfe::AtomCenteredSphericalFunctionBase" shape="rect" coords="0,0,278,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:af2bf10390ff5f2ab9f22d639acada402" id="r_af2bf10390ff5f2ab9f22d639acada402"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af2bf10390ff5f2ab9f22d639acada402">AtomCenteredSphericalFunctionGaussian</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">RcParameter</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">RmaxParameter</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lParameter</a>)</td></tr>
+<tr class="separator:af2bf10390ff5f2ab9f22d639acada402"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad2e49e21ca2d62f36e342c882a9581e7" id="r_ad2e49e21ca2d62f36e342c882a9581e7"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad2e49e21ca2d62f36e342c882a9581e7">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:ad2e49e21ca2d62f36e342c882a9581e7"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:ad2e49e21ca2d62f36e342c882a9581e7"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:ac5c831d74e7aaafebb3a101c62daff62"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1af26024c1a0aa01425b8dcf32404cb1" id="r_a1af26024c1a0aa01425b8dcf32404cb1"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1af26024c1a0aa01425b8dcf32404cb1">getrMinVal</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a1af26024c1a0aa01425b8dcf32404cb1"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:ac5bdf42dcd93117309887ad3157246fe"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
+<tr class="separator:ac5bdf42dcd93117309887ad3157246fe"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns the l-quantum number associated with the spherical function  <br /></td></tr>
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+<tr class="memitem:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a98dd30e81e121516e20a6c76b08dedb0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">COmputes the Radial-Integral value.  <br /></td></tr>
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+<tr class="memitem:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a8f1ae34454f5b92a36c669b02f790c00"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the maximum radial distance.  <br /></td></tr>
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+<tr class="memitem:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ad4219e32dfd703afd00edeac4f5adac6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Checks if the data is present.  <br /></td></tr>
+<tr class="separator:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:aa0ef9eb00904bb57b113511ff43ba772" id="r_aa0ef9eb00904bb57b113511ff43ba772"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa0ef9eb00904bb57b113511ff43ba772">d_rMinVal</a></td></tr>
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+<tr class="separator:ae9b7017b2ef3f3cd1b35e3bda5acdfbf"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a4162ce0d3aad6749d500a1d35a3c772e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a6614271c483ada12974c1e44b442595b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td></tr>
+<tr class="separator:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ae57d5fc1c2283a6d0054a1737047990d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td></tr>
+<tr class="separator:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a39a7039d488d032e2a690880fa87d6ed"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td></tr>
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+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="af2bf10390ff5f2ab9f22d639acada402" name="af2bf10390ff5f2ab9f22d639acada402"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af2bf10390ff5f2ab9f22d639acada402">&#9670;&#160;</a></span>AtomCenteredSphericalFunctionGaussian()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::AtomCenteredSphericalFunctionGaussian::AtomCenteredSphericalFunctionGaussian </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>RcParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>RmaxParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lParameter</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="ac5bdf42dcd93117309887ad3157246fe" name="ac5bdf42dcd93117309887ad3157246fe"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac5bdf42dcd93117309887ad3157246fe">&#9670;&#160;</a></span>getDerivativeValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::AtomCenteredSphericalFunctionGaussian::getDerivativeValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>vector of size 3 comprising of function value, Radial-derivative value and Radial-secon derivative at distance r. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="ac5c831d74e7aaafebb3a101c62daff62" name="ac5c831d74e7aaafebb3a101c62daff62"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac5c831d74e7aaafebb3a101c62daff62">&#9670;&#160;</a></span>getQuantumNumbern()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionGaussian::getQuantumNumbern </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad2e49e21ca2d62f36e342c882a9581e7" name="ad2e49e21ca2d62f36e342c882a9581e7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad2e49e21ca2d62f36e342c882a9581e7">&#9670;&#160;</a></span>getRadialValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionGaussian::getRadialValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>function value at distance r </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="a1af26024c1a0aa01425b8dcf32404cb1" name="a1af26024c1a0aa01425b8dcf32404cb1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1af26024c1a0aa01425b8dcf32404cb1">&#9670;&#160;</a></span>getrMinVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionGaussian::getrMinVal </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="ae9b7017b2ef3f3cd1b35e3bda5acdfbf" name="ae9b7017b2ef3f3cd1b35e3bda5acdfbf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae9b7017b2ef3f3cd1b35e3bda5acdfbf">&#9670;&#160;</a></span>d_NormalizationConstant</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionGaussian::d_NormalizationConstant</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4162ce0d3aad6749d500a1d35a3c772e" name="a4162ce0d3aad6749d500a1d35a3c772e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4162ce0d3aad6749d500a1d35a3c772e">&#9670;&#160;</a></span>d_Rc</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionGaussian::d_Rc</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
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+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionGaussian::d_rMinVal</td>
+        </tr>
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+  </td>
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+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_gaussian_8h_source.html">AtomCenteredSphericalFunctionGaussian.h</a></li>
+</ul>
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+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<div id="nav-path" class="navpath">
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+</div>
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+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline Member List</div></div>
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+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html">dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline</a>, including all inherited members.</p>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">d_radialSplineObject</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">d_rMin</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+</table></div><!-- contents -->
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diff --git a/classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html b/classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_local_potential_spline_8h_source.html">AtomCenteredSphericalFunctionLocalPotentialSpline.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.png" usemap="#dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline_map" alt=""/>
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+<table class="memberdecls">
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+<tr class="memitem:a33cb3d06e7e929fe7fae5a07fd35e2ae" id="r_a33cb3d06e7e929fe7fae5a07fd35e2ae"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a33cb3d06e7e929fe7fae5a07fd35e2ae">AtomCenteredSphericalFunctionLocalPotentialSpline</a> (std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">filename</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomAttribute</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">truncationTol</a>=1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">E</a>-10, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxAllowedTail</a>=8.0001)</td></tr>
+<tr class="memdesc:a33cb3d06e7e929fe7fae5a07fd35e2ae"><td class="mdescLeft">&#160;</td><td class="mdescRight">Creates splines for radial-Local Potential from file by applying suitable BC on spline and determining the cutOff Radius.  <br /></td></tr>
+<tr class="separator:a33cb3d06e7e929fe7fae5a07fd35e2ae"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td></tr>
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+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a33cb3d06e7e929fe7fae5a07fd35e2ae" name="a33cb3d06e7e929fe7fae5a07fd35e2ae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a33cb3d06e7e929fe7fae5a07fd35e2ae">&#9670;&#160;</a></span>AtomCenteredSphericalFunctionLocalPotentialSpline()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline::AtomCenteredSphericalFunctionLocalPotentialSpline </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>filename</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>atomAttribute</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>truncationTol</em><span class="paramdefsep"> = </span><span class="paramdefval">1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">E</a>-10</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>maxAllowedTail</em><span class="paramdefsep"> = </span><span class="paramdefval">8.0001</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates splines for radial-Local Potential from file by applying suitable BC on spline and determining the cutOff Radius. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">filename</td><td>the location of file containing the data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomAttribute</td><td>the atomic number </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">truncationTol</td><td>the minimum function value afterwhich the function is truncated. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">maxAllowedTail</td><td>Maximum distance before the function is evaluated as Z/r </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_local_potential_spline_8h_source.html">AtomCenteredSphericalFunctionLocalPotentialSpline.h</a></li>
+</ul>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html">AtomCenteredSphericalFunctionProjectorSpline</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionProjectorSpline Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html">dftfe::AtomCenteredSphericalFunctionProjectorSpline</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html#ae3ec1777699a250084ddcb85d3bafbae">AtomCenteredSphericalFunctionProjectorSpline</a>(std::string filename, unsigned int l, int radialPower, int colIndex, int totalColSize, double truncationTol=1E-10, bool consider0thEntry=true)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html">dftfe::AtomCenteredSphericalFunctionProjectorSpline</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">d_radialSplineObject</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">d_rMin</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">getrMinVal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
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diff --git a/classdftfe_1_1_atom_centered_spherical_function_projector_spline.html b/classdftfe_1_1_atom_centered_spherical_function_projector_spline.html
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_projector_spline-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionProjectorSpline Class Reference</div></div>
+</div><!--header-->
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+
+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_projector_spline_8h_source.html">AtomCenteredSphericalFunctionProjectorSpline.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionProjectorSpline:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_centered_spherical_function_projector_spline.png" usemap="#dftfe::AtomCenteredSphericalFunctionProjectorSpline_map" alt=""/>
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+<area href="classdftfe_1_1_atom_centered_spherical_function_spline.html" alt="dftfe::AtomCenteredSphericalFunctionSpline" shape="rect" coords="0,56,313,80"/>
+<area href="classdftfe_1_1_atom_centered_spherical_function_base.html" alt="dftfe::AtomCenteredSphericalFunctionBase" shape="rect" coords="0,0,313,24"/>
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+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ae3ec1777699a250084ddcb85d3bafbae" id="r_ae3ec1777699a250084ddcb85d3bafbae"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae3ec1777699a250084ddcb85d3bafbae">AtomCenteredSphericalFunctionProjectorSpline</a> (std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">filename</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">l</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">radialPower</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">colIndex</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">totalColSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">truncationTol</a>=1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">E</a>-10, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">consider0thEntry</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>)</td></tr>
+<tr class="memdesc:ae3ec1777699a250084ddcb85d3bafbae"><td class="mdescLeft">&#160;</td><td class="mdescRight">Creates splines for radial-Local Potential from file by applying suitable BC on spline and determining the cutOff Radius.  <br /></td></tr>
+<tr class="separator:ae3ec1777699a250084ddcb85d3bafbae"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td></tr>
+<tr class="memitem:a51c6ceba09faf571b76194cec6b824a2 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_a51c6ceba09faf571b76194cec6b824a2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a51c6ceba09faf571b76194cec6b824a2 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a51c6ceba09faf571b76194cec6b824a2 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7673d220d1e2b8ac5e75159158f6c607 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_a7673d220d1e2b8ac5e75159158f6c607"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a7673d220d1e2b8ac5e75159158f6c607 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a7673d220d1e2b8ac5e75159158f6c607 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9a5c598613f9d34f3c42562a077c4b33 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_a9a5c598613f9d34f3c42562a077c4b33"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">getrMinVal</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a9a5c598613f9d34f3c42562a077c4b33 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
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+Additional Inherited Members</h2></td></tr>
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+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
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+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ae3ec1777699a250084ddcb85d3bafbae" name="ae3ec1777699a250084ddcb85d3bafbae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae3ec1777699a250084ddcb85d3bafbae">&#9670;&#160;</a></span>AtomCenteredSphericalFunctionProjectorSpline()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::AtomCenteredSphericalFunctionProjectorSpline::AtomCenteredSphericalFunctionProjectorSpline </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>filename</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>l</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>radialPower</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>colIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalColSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>truncationTol</em><span class="paramdefsep"> = </span><span class="paramdefval">1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">E</a>-10</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>consider0thEntry</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
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+</div><div class="memdoc">
+
+<p>Creates splines for radial-Local Potential from file by applying suitable BC on spline and determining the cutOff Radius. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">filename</td><td>the location of file containing the data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">l</td><td>quantumNumber-l </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">radialPower</td><td>mulitply the data with pow(r,radialPower) </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">colIndex</td><td>the column Number where the function data is present </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">totalColSize</td><td>the total number oc columns in file </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">truncationTol</td><td>the minimum function value afterwhich the function is truncated. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">consider0thEntry</td><td>whether to replace the 0th fn value with the 1st value in the data. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_projector_spline_8h_source.html">AtomCenteredSphericalFunctionProjectorSpline.h</a></li>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">AtomCenteredSphericalFunctionSinc</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionSinc Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a64123e195517f7833a3b3b16dd7e12f9">AtomCenteredSphericalFunctionSinc</a>(double RcParameter, double RmaxParameter, unsigned int lParameter)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a6e30fb733607296c2ac6d851b3a04265">d_NormalizationConstant</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a184e560b7a316f8b519e5deedf5bd0c7">d_Rc</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#ae787a12a284f2516369ae4ce23242c5c">d_rMinVal</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a50207210a59eef866d1a09c82501b28a">getDerivativeValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#ac5fa6bb15c6a27eee070355cb578c1c8">getQuantumNumbern</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#aaae97f41c916e578ae7d71c8e77f7dc2">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a0ac165aea58013c0043863529850f3d8">getrMinVal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html">dftfe::AtomCenteredSphericalFunctionSinc</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_sinc-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionSinc Class Reference</div></div>
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+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_sinc_8h_source.html">AtomCenteredSphericalFunctionSinc.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionSinc:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_centered_spherical_function_sinc.png" usemap="#dftfe::AtomCenteredSphericalFunctionSinc_map" alt=""/>
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+<area href="classdftfe_1_1_atom_centered_spherical_function_base.html" alt="dftfe::AtomCenteredSphericalFunctionBase" shape="rect" coords="0,0,254,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a64123e195517f7833a3b3b16dd7e12f9" id="r_a64123e195517f7833a3b3b16dd7e12f9"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a64123e195517f7833a3b3b16dd7e12f9">AtomCenteredSphericalFunctionSinc</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">RcParameter</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">RmaxParameter</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lParameter</a>)</td></tr>
+<tr class="separator:a64123e195517f7833a3b3b16dd7e12f9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aaae97f41c916e578ae7d71c8e77f7dc2" id="r_aaae97f41c916e578ae7d71c8e77f7dc2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aaae97f41c916e578ae7d71c8e77f7dc2">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:aaae97f41c916e578ae7d71c8e77f7dc2"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:aaae97f41c916e578ae7d71c8e77f7dc2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac5fa6bb15c6a27eee070355cb578c1c8" id="r_ac5fa6bb15c6a27eee070355cb578c1c8"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac5fa6bb15c6a27eee070355cb578c1c8">getQuantumNumbern</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:ac5fa6bb15c6a27eee070355cb578c1c8"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0ac165aea58013c0043863529850f3d8" id="r_a0ac165aea58013c0043863529850f3d8"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a0ac165aea58013c0043863529850f3d8">getrMinVal</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a0ac165aea58013c0043863529850f3d8"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a50207210a59eef866d1a09c82501b28a" id="r_a50207210a59eef866d1a09c82501b28a"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a50207210a59eef866d1a09c82501b28a">getDerivativeValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a50207210a59eef866d1a09c82501b28a"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a50207210a59eef866d1a09c82501b28a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns the l-quantum number associated with the spherical function  <br /></td></tr>
+<tr class="separator:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a98dd30e81e121516e20a6c76b08dedb0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">COmputes the Radial-Integral value.  <br /></td></tr>
+<tr class="separator:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a8f1ae34454f5b92a36c669b02f790c00"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the maximum radial distance.  <br /></td></tr>
+<tr class="separator:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ad4219e32dfd703afd00edeac4f5adac6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Checks if the data is present.  <br /></td></tr>
+<tr class="separator:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:ae787a12a284f2516369ae4ce23242c5c" id="r_ae787a12a284f2516369ae4ce23242c5c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae787a12a284f2516369ae4ce23242c5c">d_rMinVal</a></td></tr>
+<tr class="separator:ae787a12a284f2516369ae4ce23242c5c"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a184e560b7a316f8b519e5deedf5bd0c7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a6614271c483ada12974c1e44b442595b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td></tr>
+<tr class="separator:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ae57d5fc1c2283a6d0054a1737047990d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td></tr>
+<tr class="separator:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a39a7039d488d032e2a690880fa87d6ed"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td></tr>
+<tr class="separator:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a64123e195517f7833a3b3b16dd7e12f9" name="a64123e195517f7833a3b3b16dd7e12f9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a64123e195517f7833a3b3b16dd7e12f9">&#9670;&#160;</a></span>AtomCenteredSphericalFunctionSinc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::AtomCenteredSphericalFunctionSinc::AtomCenteredSphericalFunctionSinc </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>RcParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>RmaxParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lParameter</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a50207210a59eef866d1a09c82501b28a" name="a50207210a59eef866d1a09c82501b28a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a50207210a59eef866d1a09c82501b28a">&#9670;&#160;</a></span>getDerivativeValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::AtomCenteredSphericalFunctionSinc::getDerivativeValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>vector of size 3 comprising of function value, Radial-derivative value and Radial-secon derivative at distance r. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="ac5fa6bb15c6a27eee070355cb578c1c8" name="ac5fa6bb15c6a27eee070355cb578c1c8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac5fa6bb15c6a27eee070355cb578c1c8">&#9670;&#160;</a></span>getQuantumNumbern()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomCenteredSphericalFunctionSinc::getQuantumNumbern </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaae97f41c916e578ae7d71c8e77f7dc2" name="aaae97f41c916e578ae7d71c8e77f7dc2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaae97f41c916e578ae7d71c8e77f7dc2">&#9670;&#160;</a></span>getRadialValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionSinc::getRadialValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>function value at distance r </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="a0ac165aea58013c0043863529850f3d8" name="a0ac165aea58013c0043863529850f3d8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0ac165aea58013c0043863529850f3d8">&#9670;&#160;</a></span>getrMinVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionSinc::getrMinVal </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a6e30fb733607296c2ac6d851b3a04265" name="a6e30fb733607296c2ac6d851b3a04265"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6e30fb733607296c2ac6d851b3a04265">&#9670;&#160;</a></span>d_NormalizationConstant</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionSinc::d_NormalizationConstant</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a184e560b7a316f8b519e5deedf5bd0c7" name="a184e560b7a316f8b519e5deedf5bd0c7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a184e560b7a316f8b519e5deedf5bd0c7">&#9670;&#160;</a></span>d_Rc</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionSinc::d_Rc</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae787a12a284f2516369ae4ce23242c5c" name="ae787a12a284f2516369ae4ce23242c5c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae787a12a284f2516369ae4ce23242c5c">&#9670;&#160;</a></span>d_rMinVal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionSinc::d_rMinVal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_sinc_8h_source.html">AtomCenteredSphericalFunctionSinc.h</a></li>
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+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionSpline Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">d_radialSplineObject</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">d_rMin</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">getrMinVal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pro-attribs">Protected Attributes</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_spline-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionSpline Class Reference</div></div>
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+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_spline_8h_source.html">AtomCenteredSphericalFunctionSpline.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionSpline:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_centered_spherical_function_spline.png" usemap="#dftfe::AtomCenteredSphericalFunctionSpline_map" alt=""/>
+  <map id="dftfe::AtomCenteredSphericalFunctionSpline_map" name="dftfe::AtomCenteredSphericalFunctionSpline_map">
+<area href="classdftfe_1_1_atom_centered_spherical_function_base.html" alt="dftfe::AtomCenteredSphericalFunctionBase" shape="rect" coords="540,0,890,24"/>
+<area href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html" alt="dftfe::AtomCenteredSphericalFunctionCoreDensitySpline" shape="rect" coords="0,112,350,136"/>
+<area href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html" alt="dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline" shape="rect" coords="360,112,710,136"/>
+<area href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html" alt="dftfe::AtomCenteredSphericalFunctionProjectorSpline" shape="rect" coords="720,112,1070,136"/>
+<area href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html" alt="dftfe::AtomCenteredSphericalFunctionValenceDensitySpline" shape="rect" coords="1080,112,1430,136"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a51c6ceba09faf571b76194cec6b824a2" id="r_a51c6ceba09faf571b76194cec6b824a2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a51c6ceba09faf571b76194cec6b824a2"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a51c6ceba09faf571b76194cec6b824a2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7673d220d1e2b8ac5e75159158f6c607" id="r_a7673d220d1e2b8ac5e75159158f6c607"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a7673d220d1e2b8ac5e75159158f6c607"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a7673d220d1e2b8ac5e75159158f6c607"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9a5c598613f9d34f3c42562a077c4b33" id="r_a9a5c598613f9d34f3c42562a077c4b33"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9a5c598613f9d34f3c42562a077c4b33">getrMinVal</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a9a5c598613f9d34f3c42562a077c4b33"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns the l-quantum number associated with the spherical function  <br /></td></tr>
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+<tr class="memitem:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a98dd30e81e121516e20a6c76b08dedb0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">COmputes the Radial-Integral value.  <br /></td></tr>
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+<tr class="memitem:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a8f1ae34454f5b92a36c669b02f790c00"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the maximum radial distance.  <br /></td></tr>
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+<tr class="memitem:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ad4219e32dfd703afd00edeac4f5adac6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Checks if the data is present.  <br /></td></tr>
+<tr class="separator:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pro-attribs" name="pro-attribs"></a>
+Protected Attributes</h2></td></tr>
+<tr class="memitem:ac4b25cbf2dc4f7ef2ab578b484953897" id="r_ac4b25cbf2dc4f7ef2ab578b484953897"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac4b25cbf2dc4f7ef2ab578b484953897">d_rMin</a></td></tr>
+<tr class="separator:ac4b25cbf2dc4f7ef2ab578b484953897"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac222c8e8d0e0c7ea949a7de2b3909ceb" id="r_ac222c8e8d0e0c7ea949a7de2b3909ceb"><td class="memItemLeft" align="right" valign="top">alglib::spline1dinterpolant&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac222c8e8d0e0c7ea949a7de2b3909ceb">d_radialSplineObject</a></td></tr>
+<tr class="separator:ac222c8e8d0e0c7ea949a7de2b3909ceb"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a6614271c483ada12974c1e44b442595b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td></tr>
+<tr class="separator:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ae57d5fc1c2283a6d0054a1737047990d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td></tr>
+<tr class="separator:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a39a7039d488d032e2a690880fa87d6ed"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td></tr>
+<tr class="separator:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a7673d220d1e2b8ac5e75159158f6c607" name="a7673d220d1e2b8ac5e75159158f6c607"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7673d220d1e2b8ac5e75159158f6c607">&#9670;&#160;</a></span>getDerivativeValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::AtomCenteredSphericalFunctionSpline::getDerivativeValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>vector of size 3 comprising of function value, Radial-derivative value and Radial-secon derivative at distance r. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="a51c6ceba09faf571b76194cec6b824a2" name="a51c6ceba09faf571b76194cec6b824a2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a51c6ceba09faf571b76194cec6b824a2">&#9670;&#160;</a></span>getRadialValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionSpline::getRadialValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>function value at distance r </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
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+<h2 class="memtitle"><span class="permalink"><a href="#a9a5c598613f9d34f3c42562a077c4b33">&#9670;&#160;</a></span>getrMinVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionSpline::getrMinVal </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="ac222c8e8d0e0c7ea949a7de2b3909ceb" name="ac222c8e8d0e0c7ea949a7de2b3909ceb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac222c8e8d0e0c7ea949a7de2b3909ceb">&#9670;&#160;</a></span>d_radialSplineObject</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">alglib::spline1dinterpolant dftfe::AtomCenteredSphericalFunctionSpline::d_radialSplineObject</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac4b25cbf2dc4f7ef2ab578b484953897" name="ac4b25cbf2dc4f7ef2ab578b484953897"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac4b25cbf2dc4f7ef2ab578b484953897">&#9670;&#160;</a></span>d_rMin</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionSpline::d_rMin</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_spline_8h_source.html">AtomCenteredSphericalFunctionSpline.h</a></li>
+</ul>
+</div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html#a105e14f3121d48910e50439a50b9f0d1">AtomCenteredSphericalFunctionValenceDensitySpline</a>(std::string filename, double truncationTol=1E-10, bool consider0thEntry=true)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html">dftfe::AtomCenteredSphericalFunctionValenceDensitySpline</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">d_radialSplineObject</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">d_rMin</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">getrMinVal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+</div><!-- top -->
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+<a href="#pub-methods">Public Member Functions</a> &#124;
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+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionValenceDensitySpline Class Reference</div></div>
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+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_valence_density_spline_8h_source.html">AtomCenteredSphericalFunctionValenceDensitySpline.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionValenceDensitySpline:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.png" usemap="#dftfe::AtomCenteredSphericalFunctionValenceDensitySpline_map" alt=""/>
+  <map id="dftfe::AtomCenteredSphericalFunctionValenceDensitySpline_map" name="dftfe::AtomCenteredSphericalFunctionValenceDensitySpline_map">
+<area href="classdftfe_1_1_atom_centered_spherical_function_spline.html" alt="dftfe::AtomCenteredSphericalFunctionSpline" shape="rect" coords="0,56,350,80"/>
+<area href="classdftfe_1_1_atom_centered_spherical_function_base.html" alt="dftfe::AtomCenteredSphericalFunctionBase" shape="rect" coords="0,0,350,24"/>
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+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a105e14f3121d48910e50439a50b9f0d1" id="r_a105e14f3121d48910e50439a50b9f0d1"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a105e14f3121d48910e50439a50b9f0d1">AtomCenteredSphericalFunctionValenceDensitySpline</a> (std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">filename</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">truncationTol</a>=1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">E</a>-10, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">consider0thEntry</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>)</td></tr>
+<tr class="memdesc:a105e14f3121d48910e50439a50b9f0d1"><td class="mdescLeft">&#160;</td><td class="mdescRight">Creates splines for radial-Valence Density from file by applying suitable BC on spline and determining the cutOff Radius.  <br /></td></tr>
+<tr class="separator:a105e14f3121d48910e50439a50b9f0d1"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td></tr>
+<tr class="memitem:a51c6ceba09faf571b76194cec6b824a2 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_a51c6ceba09faf571b76194cec6b824a2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a51c6ceba09faf571b76194cec6b824a2 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a51c6ceba09faf571b76194cec6b824a2 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7673d220d1e2b8ac5e75159158f6c607 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_a7673d220d1e2b8ac5e75159158f6c607"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a7673d220d1e2b8ac5e75159158f6c607">getDerivativeValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a7673d220d1e2b8ac5e75159158f6c607 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a7673d220d1e2b8ac5e75159158f6c607 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9a5c598613f9d34f3c42562a077c4b33 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_a9a5c598613f9d34f3c42562a077c4b33"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">getrMinVal</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
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+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns the l-quantum number associated with the spherical function  <br /></td></tr>
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+<tr class="memitem:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a98dd30e81e121516e20a6c76b08dedb0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">COmputes the Radial-Integral value.  <br /></td></tr>
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+<tr class="memdesc:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the maximum radial distance.  <br /></td></tr>
+<tr class="separator:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ad4219e32dfd703afd00edeac4f5adac6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Checks if the data is present.  <br /></td></tr>
+<tr class="separator:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html">dftfe::AtomCenteredSphericalFunctionSpline</a></td></tr>
+<tr class="memitem:ac4b25cbf2dc4f7ef2ab578b484953897 inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_ac4b25cbf2dc4f7ef2ab578b484953897"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac4b25cbf2dc4f7ef2ab578b484953897">d_rMin</a></td></tr>
+<tr class="separator:ac4b25cbf2dc4f7ef2ab578b484953897 inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac222c8e8d0e0c7ea949a7de2b3909ceb inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline" id="r_ac222c8e8d0e0c7ea949a7de2b3909ceb"><td class="memItemLeft" align="right" valign="top">alglib::spline1dinterpolant&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#ac222c8e8d0e0c7ea949a7de2b3909ceb">d_radialSplineObject</a></td></tr>
+<tr class="separator:ac222c8e8d0e0c7ea949a7de2b3909ceb inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_spline"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a6614271c483ada12974c1e44b442595b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td></tr>
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+<tr class="memitem:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ae57d5fc1c2283a6d0054a1737047990d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td></tr>
+<tr class="separator:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a39a7039d488d032e2a690880fa87d6ed"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td></tr>
+<tr class="separator:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a105e14f3121d48910e50439a50b9f0d1" name="a105e14f3121d48910e50439a50b9f0d1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a105e14f3121d48910e50439a50b9f0d1">&#9670;&#160;</a></span>AtomCenteredSphericalFunctionValenceDensitySpline()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::AtomCenteredSphericalFunctionValenceDensitySpline::AtomCenteredSphericalFunctionValenceDensitySpline </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>filename</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>truncationTol</em><span class="paramdefsep"> = </span><span class="paramdefval">1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">E</a>-10</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>consider0thEntry</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates splines for radial-Valence Density from file by applying suitable BC on spline and determining the cutOff Radius. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">filename</td><td>the location of file containing the data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">truncationTol</td><td>the minimum function value afterwhich the function is truncated. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">consider0thEntry</td><td>whether to replace the 0th fn value with the 1st value in the data. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_valence_density_spline_8h_source.html">AtomCenteredSphericalFunctionValenceDensitySpline.h</a></li>
+</ul>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">AtomCenteredSphericalFunctionZOverR</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionZOverR Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">dftfe::AtomCenteredSphericalFunctionZOverR</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ae2e6fec8ccd97352d456cd0a4e8a5272">AtomCenteredSphericalFunctionOneOverR</a>(double Z, double Rtail, unsigned int l)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">dftfe::AtomCenteredSphericalFunctionZOverR</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#a76030f4fdd136c8fa0725887072a0012">d_rMin</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">dftfe::AtomCenteredSphericalFunctionZOverR</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ad6e9fe2d6630fbc3ac8c4c27ee5acb4e">d_Zval</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">dftfe::AtomCenteredSphericalFunctionZOverR</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#a808107dbab0531ae86f12e8c853279c6">getDerivativeValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">dftfe::AtomCenteredSphericalFunctionZOverR</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ac11de97fc708939047499e413f681501">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">dftfe::AtomCenteredSphericalFunctionZOverR</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#af1c164f4c22a2ad36d44ea4884f1ca10">getrMinVal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">dftfe::AtomCenteredSphericalFunctionZOverR</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html">AtomCenteredSphericalFunctionZOverR</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_atom_centered_spherical_function_z_over_r-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomCenteredSphericalFunctionZOverR Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_atom_centered_spherical_function_z_over_r_8h_source.html">AtomCenteredSphericalFunctionZOverR.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomCenteredSphericalFunctionZOverR:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_centered_spherical_function_z_over_r.png" usemap="#dftfe::AtomCenteredSphericalFunctionZOverR_map" alt=""/>
+  <map id="dftfe::AtomCenteredSphericalFunctionZOverR_map" name="dftfe::AtomCenteredSphericalFunctionZOverR_map">
+<area href="classdftfe_1_1_atom_centered_spherical_function_base.html" alt="dftfe::AtomCenteredSphericalFunctionBase" shape="rect" coords="0,0,272,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ae2e6fec8ccd97352d456cd0a4e8a5272" id="r_ae2e6fec8ccd97352d456cd0a4e8a5272"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae2e6fec8ccd97352d456cd0a4e8a5272">AtomCenteredSphericalFunctionOneOverR</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Rtail</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">l</a>)</td></tr>
+<tr class="separator:ae2e6fec8ccd97352d456cd0a4e8a5272"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac11de97fc708939047499e413f681501" id="r_ac11de97fc708939047499e413f681501"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac11de97fc708939047499e413f681501">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:ac11de97fc708939047499e413f681501"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:ac11de97fc708939047499e413f681501"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a808107dbab0531ae86f12e8c853279c6" id="r_a808107dbab0531ae86f12e8c853279c6"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a808107dbab0531ae86f12e8c853279c6">getDerivativeValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:a808107dbab0531ae86f12e8c853279c6"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
+<tr class="separator:a808107dbab0531ae86f12e8c853279c6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af1c164f4c22a2ad36d44ea4884f1ca10" id="r_af1c164f4c22a2ad36d44ea4884f1ca10"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af1c164f4c22a2ad36d44ea4884f1ca10">getrMinVal</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:af1c164f4c22a2ad36d44ea4884f1ca10"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
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+<tr class="memdesc:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">COmputes the Radial-Integral value.  <br /></td></tr>
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+<tr class="memitem:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a8f1ae34454f5b92a36c669b02f790c00"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the maximum radial distance.  <br /></td></tr>
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+<tr class="memdesc:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Checks if the data is present.  <br /></td></tr>
+<tr class="separator:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a76030f4fdd136c8fa0725887072a0012" id="r_a76030f4fdd136c8fa0725887072a0012"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a76030f4fdd136c8fa0725887072a0012">d_rMin</a></td></tr>
+<tr class="separator:a76030f4fdd136c8fa0725887072a0012"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad6e9fe2d6630fbc3ac8c4c27ee5acb4e" id="r_ad6e9fe2d6630fbc3ac8c4c27ee5acb4e"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad6e9fe2d6630fbc3ac8c4c27ee5acb4e">d_Zval</a></td></tr>
+<tr class="separator:ad6e9fe2d6630fbc3ac8c4c27ee5acb4e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a6614271c483ada12974c1e44b442595b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td></tr>
+<tr class="separator:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a39a7039d488d032e2a690880fa87d6ed"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td></tr>
+<tr class="separator:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="ae2e6fec8ccd97352d456cd0a4e8a5272" name="ae2e6fec8ccd97352d456cd0a4e8a5272"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae2e6fec8ccd97352d456cd0a4e8a5272">&#9670;&#160;</a></span>AtomCenteredSphericalFunctionOneOverR()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::AtomCenteredSphericalFunctionZOverR::AtomCenteredSphericalFunctionOneOverR </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>Rtail</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>l</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a808107dbab0531ae86f12e8c853279c6" name="a808107dbab0531ae86f12e8c853279c6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a808107dbab0531ae86f12e8c853279c6">&#9670;&#160;</a></span>getDerivativeValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::AtomCenteredSphericalFunctionZOverR::getDerivativeValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>vector of size 3 comprising of function value, Radial-derivative value and Radial-secon derivative at distance r. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="ac11de97fc708939047499e413f681501" name="ac11de97fc708939047499e413f681501"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac11de97fc708939047499e413f681501">&#9670;&#160;</a></span>getRadialValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionZOverR::getRadialValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>function value at distance r </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="af1c164f4c22a2ad36d44ea4884f1ca10" name="af1c164f4c22a2ad36d44ea4884f1ca10"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af1c164f4c22a2ad36d44ea4884f1ca10">&#9670;&#160;</a></span>getrMinVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionZOverR::getrMinVal </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a76030f4fdd136c8fa0725887072a0012" name="a76030f4fdd136c8fa0725887072a0012"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a76030f4fdd136c8fa0725887072a0012">&#9670;&#160;</a></span>d_rMin</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionZOverR::d_rMin</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad6e9fe2d6630fbc3ac8c4c27ee5acb4e" name="ad6e9fe2d6630fbc3ac8c4c27ee5acb4e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad6e9fe2d6630fbc3ac8c4c27ee5acb4e">&#9670;&#160;</a></span>d_Zval</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomCenteredSphericalFunctionZOverR::d_Zval</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_centered_spherical_function_z_over_r_8h_source.html">AtomCenteredSphericalFunctionZOverR.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
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+<meta name="generator" content="Doxygen 1.10.0"/>
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+<title>DFT-FE: Member List</title>
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+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
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+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
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+});
+/* @license-end */
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+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">AtomPseudoWavefunctions</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomPseudoWavefunctions Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#ac25f8f36e022c138dc0853bde42de731">AtomPseudoWavefunctions</a>(std::string filename, unsigned int n, unsigned int l)</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#aabd3f022a6ad08305c9f247cb06c3156">d_lQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a3d6a9c9e64b92fafd42f99f88e4c50fb">d_nQuantumNumber</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a59231822cd8d8e1e3c18aec9cd4f5bbb">d_radialSplineObject</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a68230b10dc7972710ae08c634e6c5ac2">d_rMin</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">getDerivativeValue</a>(double r) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a9991c3f263f7ac2e549ae64b1bcdfa0c">getQuantumNumbern</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#af90de2553f63b35f26fe85cf4d995330">getRadialValue</a>(double r) const override</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a789676ddf3ac735027a0e706e563c3c7">getrMinVal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">dftfe::AtomPseudoWavefunctions</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="entry"></td></tr>
+</table></div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<title>DFT-FE: dftfe::AtomPseudoWavefunctions Class Reference</title>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">AtomPseudoWavefunctions</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_atom_pseudo_wavefunctions-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomPseudoWavefunctions Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_atom_pseudo_wavefunctions_8h_source.html">AtomPseudoWavefunctions.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::AtomPseudoWavefunctions:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_atom_pseudo_wavefunctions.png" usemap="#dftfe::AtomPseudoWavefunctions_map" alt=""/>
+  <map id="dftfe::AtomPseudoWavefunctions_map" name="dftfe::AtomPseudoWavefunctions_map">
+<area href="classdftfe_1_1_atom_centered_spherical_function_base.html" alt="dftfe::AtomCenteredSphericalFunctionBase" shape="rect" coords="0,0,254,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ac25f8f36e022c138dc0853bde42de731" id="r_ac25f8f36e022c138dc0853bde42de731"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac25f8f36e022c138dc0853bde42de731">AtomPseudoWavefunctions</a> (std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">filename</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> n, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">l</a>)</td></tr>
+<tr class="separator:ac25f8f36e022c138dc0853bde42de731"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af90de2553f63b35f26fe85cf4d995330" id="r_af90de2553f63b35f26fe85cf4d995330"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af90de2553f63b35f26fe85cf4d995330">getRadialValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="memdesc:af90de2553f63b35f26fe85cf4d995330"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value of the Function at distance r.  <br /></td></tr>
+<tr class="separator:af90de2553f63b35f26fe85cf4d995330"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9991c3f263f7ac2e549ae64b1bcdfa0c" id="r_a9991c3f263f7ac2e549ae64b1bcdfa0c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9991c3f263f7ac2e549ae64b1bcdfa0c">getQuantumNumbern</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a9991c3f263f7ac2e549ae64b1bcdfa0c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a789676ddf3ac735027a0e706e563c3c7" id="r_a789676ddf3ac735027a0e706e563c3c7"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a789676ddf3ac735027a0e706e563c3c7">getrMinVal</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a789676ddf3ac735027a0e706e563c3c7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a4e6d9ea3af31ac9a2b16b2e7a2dd4f25"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a4e6d9ea3af31ac9a2b16b2e7a2dd4f25">getQuantumNumberl</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns the l-quantum number associated with the spherical function  <br /></td></tr>
+<tr class="separator:a4e6d9ea3af31ac9a2b16b2e7a2dd4f25 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a98dd30e81e121516e20a6c76b08dedb0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a98dd30e81e121516e20a6c76b08dedb0">getIntegralValue</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">COmputes the Radial-Integral value.  <br /></td></tr>
+<tr class="separator:a98dd30e81e121516e20a6c76b08dedb0 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a8f1ae34454f5b92a36c669b02f790c00"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">getRadialCutOff</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the maximum radial distance.  <br /></td></tr>
+<tr class="separator:a8f1ae34454f5b92a36c669b02f790c00 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ad4219e32dfd703afd00edeac4f5adac6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">isDataPresent</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Checks if the data is present.  <br /></td></tr>
+<tr class="separator:ad4219e32dfd703afd00edeac4f5adac6 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aacef72bd797f7f027a74a94f1133d435 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base" id="r_aacef72bd797f7f027a74a94f1133d435"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#aacef72bd797f7f027a74a94f1133d435">getDerivativeValue</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:aacef72bd797f7f027a74a94f1133d435 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.  <br /></td></tr>
+<tr class="separator:aacef72bd797f7f027a74a94f1133d435 inherit pub_methods_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a3d6a9c9e64b92fafd42f99f88e4c50fb" id="r_a3d6a9c9e64b92fafd42f99f88e4c50fb"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3d6a9c9e64b92fafd42f99f88e4c50fb">d_nQuantumNumber</a></td></tr>
+<tr class="separator:a3d6a9c9e64b92fafd42f99f88e4c50fb"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aabd3f022a6ad08305c9f247cb06c3156" id="r_aabd3f022a6ad08305c9f247cb06c3156"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aabd3f022a6ad08305c9f247cb06c3156">d_lQuantumNumber</a></td></tr>
+<tr class="separator:aabd3f022a6ad08305c9f247cb06c3156"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a68230b10dc7972710ae08c634e6c5ac2" id="r_a68230b10dc7972710ae08c634e6c5ac2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a68230b10dc7972710ae08c634e6c5ac2">d_rMin</a></td></tr>
+<tr class="separator:a68230b10dc7972710ae08c634e6c5ac2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a59231822cd8d8e1e3c18aec9cd4f5bbb" id="r_a59231822cd8d8e1e3c18aec9cd4f5bbb"><td class="memItemLeft" align="right" valign="top">alglib::spline1dinterpolant&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a59231822cd8d8e1e3c18aec9cd4f5bbb">d_radialSplineObject</a></td></tr>
+<tr class="separator:a59231822cd8d8e1e3c18aec9cd4f5bbb"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">dftfe::AtomCenteredSphericalFunctionBase</a></td></tr>
+<tr class="memitem:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a6614271c483ada12974c1e44b442595b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">d_cutOff</a></td></tr>
+<tr class="separator:a6614271c483ada12974c1e44b442595b inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_ae57d5fc1c2283a6d0054a1737047990d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ae57d5fc1c2283a6d0054a1737047990d">d_lQuantumNumber</a></td></tr>
+<tr class="separator:ae57d5fc1c2283a6d0054a1737047990d inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base" id="r_a39a7039d488d032e2a690880fa87d6ed"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a39a7039d488d032e2a690880fa87d6ed">d_DataPresent</a></td></tr>
+<tr class="separator:a39a7039d488d032e2a690880fa87d6ed inherit pro_attribs_classdftfe_1_1_atom_centered_spherical_function_base"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ac25f8f36e022c138dc0853bde42de731" name="ac25f8f36e022c138dc0853bde42de731"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac25f8f36e022c138dc0853bde42de731">&#9670;&#160;</a></span>AtomPseudoWavefunctions()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::AtomPseudoWavefunctions::AtomPseudoWavefunctions </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>filename</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>l</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a9991c3f263f7ac2e549ae64b1bcdfa0c" name="a9991c3f263f7ac2e549ae64b1bcdfa0c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9991c3f263f7ac2e549ae64b1bcdfa0c">&#9670;&#160;</a></span>getQuantumNumbern()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomPseudoWavefunctions::getQuantumNumbern </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af90de2553f63b35f26fe85cf4d995330" name="af90de2553f63b35f26fe85cf4d995330"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af90de2553f63b35f26fe85cf4d995330">&#9670;&#160;</a></span>getRadialValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomPseudoWavefunctions::getRadialValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the Radial Value of the Function at distance r. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>radial distance </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>function value at distance r </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">dftfe::AtomCenteredSphericalFunctionBase</a>.</p>
+
+</div>
+</div>
+<a id="a789676ddf3ac735027a0e706e563c3c7" name="a789676ddf3ac735027a0e706e563c3c7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a789676ddf3ac735027a0e706e563c3c7">&#9670;&#160;</a></span>getrMinVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomPseudoWavefunctions::getrMinVal </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="aabd3f022a6ad08305c9f247cb06c3156" name="aabd3f022a6ad08305c9f247cb06c3156"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aabd3f022a6ad08305c9f247cb06c3156">&#9670;&#160;</a></span>d_lQuantumNumber</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomPseudoWavefunctions::d_lQuantumNumber</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3d6a9c9e64b92fafd42f99f88e4c50fb" name="a3d6a9c9e64b92fafd42f99f88e4c50fb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3d6a9c9e64b92fafd42f99f88e4c50fb">&#9670;&#160;</a></span>d_nQuantumNumber</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::AtomPseudoWavefunctions::d_nQuantumNumber</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a59231822cd8d8e1e3c18aec9cd4f5bbb" name="a59231822cd8d8e1e3c18aec9cd4f5bbb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a59231822cd8d8e1e3c18aec9cd4f5bbb">&#9670;&#160;</a></span>d_radialSplineObject</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">alglib::spline1dinterpolant dftfe::AtomPseudoWavefunctions::d_radialSplineObject</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a68230b10dc7972710ae08c634e6c5ac2" name="a68230b10dc7972710ae08c634e6c5ac2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a68230b10dc7972710ae08c634e6c5ac2">&#9670;&#160;</a></span>d_rMin</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::AtomPseudoWavefunctions::d_rMin</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atom_pseudo_wavefunctions_8h_source.html">AtomPseudoWavefunctions.h</a></li>
+</ul>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">AtomicCenteredNonLocalOperator</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8b735c24d3d0c32f4ec903d374fc7c41">applyAllReduceOnCconjtransX</a>(dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened, const bool skipComm=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a128b581e50cb3d8c0d676494f20148e7">applyCconjtransOnX</a>(const ValueType *X, const std::pair&lt; unsigned int, unsigned int &gt; cellRange)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a593657a354eea1110e2c70ccec119341">applyCOnVCconjtransX</a>(ValueType *Xout, const std::pair&lt; unsigned int, unsigned int &gt; cellRange)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3fc8c55e25cf56a9488af87fc4d01456">applyCVCconjtransOnX</a>(const dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;src, const unsigned int kPointIndex, const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; &amp;couplingMatrix, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;dst)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af2d45da243c92a979c321e14d8c0068a">applyVCconjtransOnX</a>(const dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;src, const unsigned int kPointIndex, const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; &amp;couplingMatrix, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened, const bool flagScaleInternalMatrix=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9f19d62d13a0a006da7d6cfd33edbb07">applyVOnCconjtransX</a>(const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; &amp;couplingMatrix, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened, const bool flagCopyResultsToMatrix=true)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a99d27e7123147c740707647893a5e7a5">AtomicCenteredNonLocalOperator</a>(std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; BLASWrapperPtr, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, memorySpace &gt; &gt; basisOperatorPtr, std::shared_ptr&lt; AtomCenteredSphericalFunctionContainer &gt; atomCenteredSphericalFunctionContainer, const MPI_Comm &amp;mpi_comm_parent)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa7d5113d2b676c3b8a35675e7fd52377">atomSupportInElement</a>(unsigned int iElem) const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7d0a8b8dc53a13c91990cb8702797b5c">computeCMatrixEntries</a>(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; basisOperationsPtr, const unsigned int quadratureIndex)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a278e8342a3c761eb4e9116a3c6a99738">d_AllReduceCompleted</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a77cc8f09887959a5c36f3817625a5c93">d_AtomCenteredFnIdsNumberingMapCurrentProcess</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a04defe344a33a9609c9027905ff4608d">d_atomCenteredKpointIndexedSphericalFnQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af9a209e110e6e49652b1e4fafb6df666">d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9d782b57137af2402904db39adb9d2b0">d_atomCenteredSphericalFunctionContainer</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8da2c3d38d823d2f16dd4eea903876b0">d_atomIdToNonTrivialSphericalFnCellStartIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9712c7481d93a9adf4b4d75330c64d0c">d_basisOperatorPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a915eb13ca7a7ef016f936ff135891b02">d_BLASWrapperPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa8cee6f43e556441d6e52350ed203735">d_cellIdToAtomIdsLocalCompactSupportMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aab01fde145b89e0407d32b42829b615b">d_CMatrixEntries</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a634e7ab2583865c1e76a0277c448da07">d_CMatrixEntriesConjugate</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7065da4c487f144a148bbe68be024c9c">d_CMatrixEntriesTranspose</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a496e1ec27c6d20a7f311da1553db9fe6">d_flattenedNonLocalCellDofIndexToProcessDofIndexMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac923bdf319d7ccad31f79b727be78a35">d_flattenedNonLocalCellDofIndexToProcessDofIndexVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afb26fae76f9f5059ac3ad616e1aa6c71">d_ghostAtomCenteredFnIdsCurrentProcess</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a62d14c069ebed2e922f2059247719caf">d_ghostSphericalFunctionIdsCurrentProcess</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aaeb4042ecf72f7be111c61008304ddca">d_isMallocCalled</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#adb4685a852ee35b327c389b2d9dad935">d_kPointCoordinates</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a5e76be5e6a79e26b9da9e2e2c5b2e4cd">d_kPointIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a22986f4db5a676baefc06e6f007a3971">d_kPointWeights</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a18f5c354739c0e139e2f8d31b07eb0be">d_locallyOwnedAtomCenteredFnIdsCurrentProcess</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac2ca9ba0fa578a7fa8487b1b7d60ba64">d_locallyOwnedCells</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aef76186855b8984ff8cc211c9e9e30e0">d_locallyOwnedSphericalFunctionIdsCurrentProcess</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab9099ad236e119002f8d3d05420abbef">d_maxSingleAtomContribution</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a41a54d52aa7b420ecb2f00c8514f18ff">d_mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab03822f62ed593e51cfd551063df80e7">d_mpiPatternP2P</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a494d366619dbfdff8d6b2b74296c3ba7">d_n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa5a8f8c7a651ff3455c2ac3187ef1918">d_nonlocalElemIdToCellIdVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afc99d31f53b841276418d8e0f7bea7e1">d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8ea5c5653b918ca0818b8fa322056c16">d_nonTrivialSphericalFnPerCell</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a466936c9114ebb35714af2bd88eeb1a3">d_nonTrivialSphericalFnsCellStartIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac55773c544949ec6d80f464fde445c93">d_numberCellsAccumNonLocalAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aadf6e2a9a0dea26611bda11646eb8dbd">d_numberCellsForEachAtom</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ade8e032c6f30378c31bc6787a0360892">d_numberNodesPerElement</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a6d30940456111448106fe12010aca73a">d_numberWaveFunctions</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab30d3775b3968d0f861dff5f034beb64">d_sphericalFnTimesVectorFlattenedVectorLocalIds</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a17bc3e42a96b77aa6c333990ba8fce52">d_sphericalFnTimesWavefunMatrix</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a404f8b561d9661029eda4b3f6913a157">d_sphericalFunctionIdsNumberingMapCurrentProcess</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a773044a338178e79eb492162b901157d">d_SphericalFunctionKetTimesVectorPar</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a15f7e443bcdcc817bd72f0785ccf8e9a">d_sumNonTrivialSphericalFnOverAllCells</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a821f6c423cbcde997a6178d43283cafa">d_this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a29a2312504da253bbebe2aa0ac2423b3">d_totalAtomsInCurrentProc</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a192483a9a5c9f4130fe51d56d71dc79d">d_totalNonlocalElems</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac572dabc9768a3f30787d8bd31471241">d_totalNonLocalEntries</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a84f83b46caca0bfb80f788191bbcd54e">getAtomCenteredKpointIndexedSphericalFnQuadValues</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a2f1d0336492e5eaa5918feeff5f275fb">getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a028998f189c8c3c59f80c7a310e9a27b">getAtomIdToNonTrivialSphericalFnCellStartIndex</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a73690822ed01e25794e375699f4b8cc9">getAtomWiseNumberCellsAccumulated</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3ca152279542abc052ea9dc9d111d3b3">getAtomWiseNumberCellsInCompactSupport</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a83d4a00e59959fa2b2e849eeae684e02">getCellIdToAtomIdsLocalCompactSupportMap</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a37819b2af29cd711245075471543bfae">getFlattenedNonLocalCellDofIndexToProcessDofIndexMap</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a10004e7f4c59c343e30c3c91443e3fef">getGlobalDofAtomIdSphericalFnPair</a>(const unsigned int atomId, const unsigned int alpha) const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a70dcd73bd9afb0ae902eaaa6c3ce3e23">getLocalIdOfDistributedVec</a>(const unsigned int globalId) const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a761bbbe738c725db2a12f32174d75f01">getMaxSingleAtomEntries</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa6dbeab0ff3b0813d630ac8d8868671d">getNonlocalElementToCellIdVector</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#abb6330c167135fd110694be7bfd56fd3">getNonLocalElemIdToLocalElemIdMap</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aadd594648d8829bc1b9dc45676ab40cd">getNonTrivialAllCellsSphericalFnAlphaToElemIdMap</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a42a63f86e880d795acff1173cd248693">getNonTrivialSphericalFnsCellStartIndex</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a829a5d022586e9c3d03bacb1e6b8b62e">getNonTrivialSphericalFnsPerCell</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a78887f0a45b28315ecab16988bee3bec">getSphericalFnTimesVectorFlattenedVectorLocalIds</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a85225288ce9c0c27ece5ac9f9c936b88">getTotalAtomInCurrentProcessor</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a53d6e0d3a5dc54c2b33df787f79878a5">getTotalNonLocalElementsInCurrentProcessor</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a5b0a3b6c488de3d4034f40800e05e9ab">getTotalNonLocalEntriesCurrentProcessor</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a698e1189ab6b233dda83087473de645d">getTotalNonTrivialSphericalFnsOverAllCells</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afa3e39974ad698d3eb2dab9890744940">initialiseFlattenedDataStructure</a>(unsigned int waveFunctionBlockSize, dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; &amp;sphericalFunctionKetTimesVectorParFlattened)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7ce46b4b1fd39e63e89e7131bc7ae710">initialiseOperatorActionOnX</a>(unsigned int kPointIndex)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa07c86020e01273f15525639d5dc55e6">initialisePartitioner</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a0356889f92f29412388eb11dc2588df9">initKpoints</a>(const std::vector&lt; double &gt; &amp;kPointWeights, const std::vector&lt; double &gt; &amp;kPointCoordinates)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aeb5a9096d8ffca7811dd078b542a05c8">intitialisePartitionerKPointsAndComputeCMatrixEntries</a>(const bool updateSparsity, const std::vector&lt; double &gt; &amp;kPointWeights, const std::vector&lt; double &gt; &amp;kPointCoordinates, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; basisOperationsPtr, const unsigned int quadratureIndex)</td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab6dc947a12a94a21ea520f416843abe9">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">AtomicCenteredNonLocalOperator</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pro-attribs">Protected Attributes</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_atomic_centered_non_local_operator-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_atomic_centered_non_local_operator_8h_source.html">AtomicCenteredNonLocalOperator.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a99d27e7123147c740707647893a5e7a5" id="r_a99d27e7123147c740707647893a5e7a5"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a99d27e7123147c740707647893a5e7a5">AtomicCenteredNonLocalOperator</a> (std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperatorPtr</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">AtomCenteredSphericalFunctionContainer</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomCenteredSphericalFunctionContainer</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>)</td></tr>
+<tr class="separator:a99d27e7123147c740707647893a5e7a5"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a7ce46b4b1fd39e63e89e7131bc7ae710"><td class="mdescLeft">&#160;</td><td class="mdescRight">Resizes various internal data members and selects the kpoint of interest.  <br /></td></tr>
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+<tr class="separator:aa6dbeab0ff3b0813d630ac8d8868671d"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:a496e1ec27c6d20a7f311da1553db9fe6" id="r_a496e1ec27c6d20a7f311da1553db9fe6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a496e1ec27c6d20a7f311da1553db9fe6">d_flattenedNonLocalCellDofIndexToProcessDofIndexMap</a></td></tr>
+<tr class="separator:a496e1ec27c6d20a7f311da1553db9fe6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa5a8f8c7a651ff3455c2ac3187ef1918" id="r_aa5a8f8c7a651ff3455c2ac3187ef1918"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa5a8f8c7a651ff3455c2ac3187ef1918">d_nonlocalElemIdToCellIdVector</a></td></tr>
+<tr class="separator:aa5a8f8c7a651ff3455c2ac3187ef1918"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a99d27e7123147c740707647893a5e7a5" name="a99d27e7123147c740707647893a5e7a5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a99d27e7123147c740707647893a5e7a5">&#9670;&#160;</a></span>AtomicCenteredNonLocalOperator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::AtomicCenteredNonLocalOperator </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>BLASWrapperPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>basisOperatorPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">AtomCenteredSphericalFunctionContainer</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>atomCenteredSphericalFunctionContainer</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a8b735c24d3d0c32f4ec903d374fc7c41" name="a8b735c24d3d0c32f4ec903d374fc7c41"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8b735c24d3d0c32f4ec903d374fc7c41">&#9670;&#160;</a></span>applyAllReduceOnCconjtransX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyAllReduceOnCconjtransX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>sphericalFunctionKetTimesVectorParFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>skipComm</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>copies the results from internal member to sphericalFunctionKetTimesVectorParFlattened, on which ghost values are called. crucial operation for completion of the full CconjtranX on all cells </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">sphericalFunctionKetTimesVectorParFlattened</td><td>multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">skip1</td><td>flag for compute-communication overlap in ChFSI on GPUs </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">skip2</td><td>flag for compute-communication overlap in ChFSI on GPUs </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a128b581e50cb3d8c0d676494f20148e7" name="a128b581e50cb3d8c0d676494f20148e7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a128b581e50cb3d8c0d676494f20148e7">&#9670;&#160;</a></span>applyCconjtransOnX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyCconjtransOnX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRange</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>computes the results of CconjtransX on the cells of interst specied by cellRange </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">X</td><td>inpute cell level vector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellRange</td><td>start and end element id in list of nonlocal elements </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a593657a354eea1110e2c70ccec119341" name="a593657a354eea1110e2c70ccec119341"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a593657a354eea1110e2c70ccec119341">&#9670;&#160;</a></span>applyCOnVCconjtransX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyCOnVCconjtransX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>Xout</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRange</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>adds the result of CVCtX onto Xout for both CPU and GPU calls </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[out]</td><td class="paramname">Xout</td><td>memoryStorage object of size cells*numberOfNodex*BlockSize. Typical case holds the results of H_{loc}X </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellRange</td><td>start and end element id in list of nonlocal elements </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a3fc8c55e25cf56a9488af87fc4d01456" name="a3fc8c55e25cf56a9488af87fc4d01456"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3fc8c55e25cf56a9488af87fc4d01456">&#9670;&#160;</a></span>applyCVCconjtransOnX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyCVCconjtransOnX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>kPointIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">CouplingStructure</a></td>          <td class="paramname"><span class="paramname"><em>couplingtype</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>couplingMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>sphericalFunctionKetTimesVectorParFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>completes the action of CVCconjtranspose on nodal vector src. The src vector must have all ghost nodes and contraint nodes updated. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">src</td><td>input nodal vector on which operator acts on. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">kPointIndex</td><td>kPoint of interst for current operation </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">couplingtype</td><td>structure of coupling matrix </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">couplingMatrix</td><td>entires of the coupling matrix V in CVCconjtrans </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">sphericalFunctionKetTimesVectorParFlattened</td><td>multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">dst</td><td>output nodal vector where the results of the operator is copied into. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="af2d45da243c92a979c321e14d8c0068a" name="af2d45da243c92a979c321e14d8c0068a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af2d45da243c92a979c321e14d8c0068a">&#9670;&#160;</a></span>applyVCconjtransOnX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyVCconjtransOnX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>kPointIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">CouplingStructure</a></td>          <td class="paramname"><span class="paramname"><em>couplingtype</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>couplingMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>sphericalFunctionKetTimesVectorParFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>flagScaleInternalMatrix</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>completes the VCconjX on nodal vector src. The src vector must have all ghost nodes and contraint nodes updated. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">src</td><td>input nodal vector on which operator acts on. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">kPointIndex</td><td>kPoint of interst for current operation </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">couplingtype</td><td>structure of coupling matrix </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">couplingMatrix</td><td>entires of the coupling matrix V in CVCconjtrans </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">sphericalFunctionKetTimesVectorParFlattened</td><td>multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a9f19d62d13a0a006da7d6cfd33edbb07" name="a9f19d62d13a0a006da7d6cfd33edbb07"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9f19d62d13a0a006da7d6cfd33edbb07">&#9670;&#160;</a></span>applyVOnCconjtransX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyVOnCconjtransX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">CouplingStructure</a></td>          <td class="paramname"><span class="paramname"><em>couplingtype</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>couplingMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>sphericalFunctionKetTimesVectorParFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>flagCopyResultsToMatrix</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>compute sht action of coupling matrix on sphericalFunctionKetTimesVectorParFlattened. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">couplingtype</td><td>structure of coupling matrix </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">couplingMatrix</td><td>entires of the coupling matrix V in CVCconjtrans </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">sphericalFunctionKetTimesVectorParFlattened</td><td>multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call. The results are stored in sphericalFunctionKetTimesVectorParFlattened or internal data member based on flagCopyResultsToMatrix. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">flagCopyResultsToMatrix</td><td>flag to confirm whether to scal the multivector sphericalFunctionKetTimesVectorParFlattened or store results in internal data member. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aa7d5113d2b676c3b8a35675e7fd52377" name="aa7d5113d2b676c3b8a35675e7fd52377"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa7d5113d2b676c3b8a35675e7fd52377">&#9670;&#160;</a></span>atomSupportInElement()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::atomSupportInElement </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>iElem</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7d0a8b8dc53a13c91990cb8702797b5c" name="a7d0a8b8dc53a13c91990cb8702797b5c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7d0a8b8dc53a13c91990cb8702797b5c">&#9670;&#160;</a></span>computeCMatrixEntries()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeCMatrixEntries </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureIndex</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>computes the entries in C matrix for CPUs and GPUs. On GPUs the entries are copied to a flattened vector on device memory. Further on GPUs, various maps are created crucial for accessing and padding entries in Cmatrix flattened device. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">basisOperationsPtr</td><td>HOST FEBasisOperations shared_ptr required to indetify the element ids and quad points </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">quadratureIndex</td><td>quadrature index for sampling the spherical function. Quadrature Index is used to reinit basisOperationsPtr </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a84f83b46caca0bfb80f788191bbcd54e" name="a84f83b46caca0bfb80f788191bbcd54e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a84f83b46caca0bfb80f788191bbcd54e">&#9670;&#160;</a></span>getAtomCenteredKpointIndexedSphericalFnQuadValues()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomCenteredKpointIndexedSphericalFnQuadValues </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2f1d0336492e5eaa5918feeff5f275fb" name="a2f1d0336492e5eaa5918feeff5f275fb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2f1d0336492e5eaa5918feeff5f275fb">&#9670;&#160;</a></span>getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a028998f189c8c3c59f80c7a310e9a27b" name="a028998f189c8c3c59f80c7a310e9a27b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a028998f189c8c3c59f80c7a310e9a27b">&#9670;&#160;</a></span>getAtomIdToNonTrivialSphericalFnCellStartIndex()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomIdToNonTrivialSphericalFnCellStartIndex </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a73690822ed01e25794e375699f4b8cc9" name="a73690822ed01e25794e375699f4b8cc9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a73690822ed01e25794e375699f4b8cc9">&#9670;&#160;</a></span>getAtomWiseNumberCellsAccumulated()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomWiseNumberCellsAccumulated </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3ca152279542abc052ea9dc9d111d3b3" name="a3ca152279542abc052ea9dc9d111d3b3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3ca152279542abc052ea9dc9d111d3b3">&#9670;&#160;</a></span>getAtomWiseNumberCellsInCompactSupport()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomWiseNumberCellsInCompactSupport </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a83d4a00e59959fa2b2e849eeae684e02" name="a83d4a00e59959fa2b2e849eeae684e02"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a83d4a00e59959fa2b2e849eeae684e02">&#9670;&#160;</a></span>getCellIdToAtomIdsLocalCompactSupportMap()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getCellIdToAtomIdsLocalCompactSupportMap </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a37819b2af29cd711245075471543bfae" name="a37819b2af29cd711245075471543bfae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a37819b2af29cd711245075471543bfae">&#9670;&#160;</a></span>getFlattenedNonLocalCellDofIndexToProcessDofIndexMap()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getFlattenedNonLocalCellDofIndexToProcessDofIndexMap </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a10004e7f4c59c343e30c3c91443e3fef" name="a10004e7f4c59c343e30c3c91443e3fef"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a10004e7f4c59c343e30c3c91443e3fef">&#9670;&#160;</a></span>getGlobalDofAtomIdSphericalFnPair()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getGlobalDofAtomIdSphericalFnPair </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>atomId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>alpha</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a70dcd73bd9afb0ae902eaaa6c3ce3e23" name="a70dcd73bd9afb0ae902eaaa6c3ce3e23"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a70dcd73bd9afb0ae902eaaa6c3ce3e23">&#9670;&#160;</a></span>getLocalIdOfDistributedVec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getLocalIdOfDistributedVec </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>globalId</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a761bbbe738c725db2a12f32174d75f01" name="a761bbbe738c725db2a12f32174d75f01"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a761bbbe738c725db2a12f32174d75f01">&#9670;&#160;</a></span>getMaxSingleAtomEntries()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getMaxSingleAtomEntries </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa6dbeab0ff3b0813d630ac8d8868671d" name="aa6dbeab0ff3b0813d630ac8d8868671d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa6dbeab0ff3b0813d630ac8d8868671d">&#9670;&#160;</a></span>getNonlocalElementToCellIdVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNonlocalElementToCellIdVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abb6330c167135fd110694be7bfd56fd3" name="abb6330c167135fd110694be7bfd56fd3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abb6330c167135fd110694be7bfd56fd3">&#9670;&#160;</a></span>getNonLocalElemIdToLocalElemIdMap()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNonLocalElemIdToLocalElemIdMap </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aadd594648d8829bc1b9dc45676ab40cd" name="aadd594648d8829bc1b9dc45676ab40cd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aadd594648d8829bc1b9dc45676ab40cd">&#9670;&#160;</a></span>getNonTrivialAllCellsSphericalFnAlphaToElemIdMap()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNonTrivialAllCellsSphericalFnAlphaToElemIdMap </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a42a63f86e880d795acff1173cd248693" name="a42a63f86e880d795acff1173cd248693"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a42a63f86e880d795acff1173cd248693">&#9670;&#160;</a></span>getNonTrivialSphericalFnsCellStartIndex()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNonTrivialSphericalFnsCellStartIndex </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a829a5d022586e9c3d03bacb1e6b8b62e" name="a829a5d022586e9c3d03bacb1e6b8b62e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a829a5d022586e9c3d03bacb1e6b8b62e">&#9670;&#160;</a></span>getNonTrivialSphericalFnsPerCell()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNonTrivialSphericalFnsPerCell </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a78887f0a45b28315ecab16988bee3bec" name="a78887f0a45b28315ecab16988bee3bec"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a78887f0a45b28315ecab16988bee3bec">&#9670;&#160;</a></span>getSphericalFnTimesVectorFlattenedVectorLocalIds()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getSphericalFnTimesVectorFlattenedVectorLocalIds </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a85225288ce9c0c27ece5ac9f9c936b88" name="a85225288ce9c0c27ece5ac9f9c936b88"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a85225288ce9c0c27ece5ac9f9c936b88">&#9670;&#160;</a></span>getTotalAtomInCurrentProcessor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getTotalAtomInCurrentProcessor </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a53d6e0d3a5dc54c2b33df787f79878a5" name="a53d6e0d3a5dc54c2b33df787f79878a5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a53d6e0d3a5dc54c2b33df787f79878a5">&#9670;&#160;</a></span>getTotalNonLocalElementsInCurrentProcessor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getTotalNonLocalElementsInCurrentProcessor </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5b0a3b6c488de3d4034f40800e05e9ab" name="a5b0a3b6c488de3d4034f40800e05e9ab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5b0a3b6c488de3d4034f40800e05e9ab">&#9670;&#160;</a></span>getTotalNonLocalEntriesCurrentProcessor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getTotalNonLocalEntriesCurrentProcessor </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a698e1189ab6b233dda83087473de645d" name="a698e1189ab6b233dda83087473de645d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a698e1189ab6b233dda83087473de645d">&#9670;&#160;</a></span>getTotalNonTrivialSphericalFnsOverAllCells()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getTotalNonTrivialSphericalFnsOverAllCells </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afa3e39974ad698d3eb2dab9890744940" name="afa3e39974ad698d3eb2dab9890744940"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afa3e39974ad698d3eb2dab9890744940">&#9670;&#160;</a></span>initialiseFlattenedDataStructure()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initialiseFlattenedDataStructure </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>waveFunctionBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>sphericalFunctionKetTimesVectorParFlattened</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>initialises the multivector object, waveFunctionBlockSize and resizes various internal data members. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">waveFunctionBlockSize</td><td>sets the wavefunction block size for the action of the nonlocal operator. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">sphericalFunctionKetTimesVectorParFlattened,the</td><td>multivector that is initialised based on blocksize and partitioner. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a7ce46b4b1fd39e63e89e7131bc7ae710" name="a7ce46b4b1fd39e63e89e7131bc7ae710"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7ce46b4b1fd39e63e89e7131bc7ae710">&#9670;&#160;</a></span>initialiseOperatorActionOnX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initialiseOperatorActionOnX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>kPointIndex</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Resizes various internal data members and selects the kpoint of interest. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">kPointIndex</td><td>specifies the k-point of interest </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aa07c86020e01273f15525639d5dc55e6" name="aa07c86020e01273f15525639d5dc55e6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa07c86020e01273f15525639d5dc55e6">&#9670;&#160;</a></span>initialisePartitioner()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initialisePartitioner </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>creates the partitioner for the distributed vector based on sparsity patten from sphericalFn container. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">basisOperationsPtr</td><td>HOST FEBasisOperations shared_ptr required to indetify the element ids and quad points. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a0356889f92f29412388eb11dc2588df9" name="a0356889f92f29412388eb11dc2588df9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0356889f92f29412388eb11dc2588df9">&#9670;&#160;</a></span>initKpoints()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initKpoints </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointCoordinates</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>stores the d_kpointWeights, d_kpointCoordinates. Other data members regarding are computed from container data object </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">kPointWeights</td><td>std::vector&lt;double&gt; of size number of kPoints </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">kPointCoordinates</td><td>std::vector&lt;double&gt; of kPoint coordinates </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aeb5a9096d8ffca7811dd078b542a05c8" name="aeb5a9096d8ffca7811dd078b542a05c8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeb5a9096d8ffca7811dd078b542a05c8">&#9670;&#160;</a></span>intitialisePartitionerKPointsAndComputeCMatrixEntries()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::intitialisePartitionerKPointsAndComputeCMatrixEntries </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>updateSparsity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointCoordinates</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureIndex</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">updateSparsity</td><td>flag on whether the sparstiy patten was updated, hence the partitioner is updated. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">kPointWeights</td><td>std::vector&lt;double&gt; of size number of kPoints </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">kPointCoordinates</td><td>std::vector&lt;double&gt; of kPoint coordinates </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">basisOperationsPtr</td><td>HOST FEBasisOperations shared_ptr required to indetify the element ids and quad points </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">quadratureIndex</td><td>quadrature index for sampling the spherical function. Quadrature Index is used to reinit basisOperationsPtr </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a278e8342a3c761eb4e9116a3c6a99738" name="a278e8342a3c761eb4e9116a3c6a99738"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a278e8342a3c761eb4e9116a3c6a99738">&#9670;&#160;</a></span>d_AllReduceCompleted</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_AllReduceCompleted</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a77cc8f09887959a5c36f3817625a5c93" name="a77cc8f09887959a5c36f3817625a5c93"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a77cc8f09887959a5c36f3817625a5c93">&#9670;&#160;</a></span>d_AtomCenteredFnIdsNumberingMapCurrentProcess</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;std::pair&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_AtomCenteredFnIdsNumberingMapCurrentProcess</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a04defe344a33a9609c9027905ff4608d" name="a04defe344a33a9609c9027905ff4608d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a04defe344a33a9609c9027905ff4608d">&#9670;&#160;</a></span>d_atomCenteredKpointIndexedSphericalFnQuadValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomCenteredKpointIndexedSphericalFnQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af9a209e110e6e49652b1e4fafb6df666" name="af9a209e110e6e49652b1e4fafb6df666"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af9a209e110e6e49652b1e4fafb6df666">&#9670;&#160;</a></span>d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9d782b57137af2402904db39adb9d2b0" name="a9d782b57137af2402904db39adb9d2b0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9d782b57137af2402904db39adb9d2b0">&#9670;&#160;</a></span>d_atomCenteredSphericalFunctionContainer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">AtomCenteredSphericalFunctionContainer</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomCenteredSphericalFunctionContainer</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8da2c3d38d823d2f16dd4eea903876b0" name="a8da2c3d38d823d2f16dd4eea903876b0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8da2c3d38d823d2f16dd4eea903876b0">&#9670;&#160;</a></span>d_atomIdToNonTrivialSphericalFnCellStartIndex</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomIdToNonTrivialSphericalFnCellStartIndex</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>map from local nonlocal atomid to vector over cells </p>
+
+</div>
+</div>
+<a id="a9712c7481d93a9adf4b4d75330c64d0c" name="a9712c7481d93a9adf4b4d75330c64d0c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9712c7481d93a9adf4b4d75330c64d0c">&#9670;&#160;</a></span>d_basisOperatorPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_basisOperatorPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a915eb13ca7a7ef016f936ff135891b02" name="a915eb13ca7a7ef016f936ff135891b02"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a915eb13ca7a7ef016f936ff135891b02">&#9670;&#160;</a></span>d_BLASWrapperPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_BLASWrapperPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa8cee6f43e556441d6e52350ed203735" name="aa8cee6f43e556441d6e52350ed203735"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa8cee6f43e556441d6e52350ed203735">&#9670;&#160;</a></span>d_cellIdToAtomIdsLocalCompactSupportMap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellIdToAtomIdsLocalCompactSupportMap</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>map from cell number to set of non local atom ids (local numbering) </p>
+
+</div>
+</div>
+<a id="aab01fde145b89e0407d32b42829b615b" name="aab01fde145b89e0407d32b42829b615b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aab01fde145b89e0407d32b42829b615b">&#9670;&#160;</a></span>d_CMatrixEntries</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt; std::vector&lt;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_CMatrixEntries</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a634e7ab2583865c1e76a0277c448da07" name="a634e7ab2583865c1e76a0277c448da07"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a634e7ab2583865c1e76a0277c448da07">&#9670;&#160;</a></span>d_CMatrixEntriesConjugate</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_CMatrixEntriesConjugate</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7065da4c487f144a148bbe68be024c9c" name="a7065da4c487f144a148bbe68be024c9c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7065da4c487f144a148bbe68be024c9c">&#9670;&#160;</a></span>d_CMatrixEntriesTranspose</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_CMatrixEntriesTranspose</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a496e1ec27c6d20a7f311da1553db9fe6" name="a496e1ec27c6d20a7f311da1553db9fe6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a496e1ec27c6d20a7f311da1553db9fe6">&#9670;&#160;</a></span>d_flattenedNonLocalCellDofIndexToProcessDofIndexMap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_flattenedNonLocalCellDofIndexToProcessDofIndexMap</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac923bdf319d7ccad31f79b727be78a35" name="ac923bdf319d7ccad31f79b727be78a35"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac923bdf319d7ccad31f79b727be78a35">&#9670;&#160;</a></span>d_flattenedNonLocalCellDofIndexToProcessDofIndexVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_flattenedNonLocalCellDofIndexToProcessDofIndexVector</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afb26fae76f9f5059ac3ad616e1aa6c71" name="afb26fae76f9f5059ac3ad616e1aa6c71"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afb26fae76f9f5059ac3ad616e1aa6c71">&#9670;&#160;</a></span>d_ghostAtomCenteredFnIdsCurrentProcess</h2>
+
+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div>
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+<table class="mlabels">
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+  <td class="mlabels-left">
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+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nonTrivialSphericalFnPerCell</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+</div><div class="memdoc">
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+<p>vector of size num physical cells </p>
+
+</div>
+</div>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
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+        </tr>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+<p>vector of size num physical cell with starting index for each cell for the above array </p>
+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#ac55773c544949ec6d80f464fde445c93">&#9670;&#160;</a></span>d_numberCellsAccumNonLocalAtoms</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numberCellsAccumNonLocalAtoms</td>
+        </tr>
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+  </td>
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+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+<table class="mlabels">
+  <tr>
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+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numberCellsForEachAtom</td>
+        </tr>
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+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numberNodesPerElement</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numberWaveFunctions</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
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+      <table class="memname">
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+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_sphericalFnTimesVectorFlattenedVectorLocalIds</td>
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+  </td>
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+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname">std::map&lt;std::pair&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_sphericalFunctionIdsNumberingMapCurrentProcess</td>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a773044a338178e79eb492162b901157d">&#9670;&#160;</a></span>d_SphericalFunctionKetTimesVectorPar</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_sumNonTrivialSphericalFnOverAllCells</td>
+        </tr>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+</div>
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+<a id="a821f6c423cbcde997a6178d43283cafa" name="a821f6c423cbcde997a6178d43283cafa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a821f6c423cbcde997a6178d43283cafa">&#9670;&#160;</a></span>d_this_mpi_process</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a29a2312504da253bbebe2aa0ac2423b3" name="a29a2312504da253bbebe2aa0ac2423b3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a29a2312504da253bbebe2aa0ac2423b3">&#9670;&#160;</a></span>d_totalAtomsInCurrentProc</h2>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
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+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_totalNonlocalElems</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+</div>
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+<a id="ac572dabc9768a3f30787d8bd31471241" name="ac572dabc9768a3f30787d8bd31471241"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac572dabc9768a3f30787d8bd31471241">&#9670;&#160;</a></span>d_totalNonLocalEntries</h2>
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+<div class="memitem">
+<div class="memproto">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_totalNonLocalEntries</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab6dc947a12a94a21ea520f416843abe9" name="ab6dc947a12a94a21ea520f416843abe9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab6dc947a12a94a21ea520f416843abe9">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">dftfe::AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_atomic_centered_non_local_operator_8h_source.html">AtomicCenteredNonLocalOperator.h</a></li>
+</ul>
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+<table cellspacing="0" cellpadding="0">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">BFGSNonLinearSolver</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::BFGSNonLinearSolver Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a7c779acbcd088400feb144b0f19f57c4">BFGSNonLinearSolver</a>(const bool usePreconditioner, const bool useRFOStep, const unsigned int maxNumberIterations, const unsigned int debugLevel, const MPI_Comm &amp;mpi_comm_parent, const double trustRadius_maximum=0.5, const double trustRadius_initial=0.02, const double trustRadius_minimum=1.0e-4, const bool isCurvatureOnlyLineSearchStoppingCondition=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0afeac45ca2c95573eb520c506b9bc2c">checkWolfe</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a55dbb50629e2baef41ccbbe8da63622a">computeNewtonStep</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af138aa8db7da640b332f4b431714118b">computeRFOStep</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a8eabd0433a0564f247ebe3e7e60ed89c">computeStep</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae933250fa74d21f28232979c2b8b748a">computeTrustRadius</a>(nonlinearSolverProblem &amp;problem)</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">d_debugLevel</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af3e9b228c6028e2be412be12150fde33">d_deltaX</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a2cb93d0137febe53615507d88ea40a12">d_deltaXNew</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af0f57d0bce993e73c58b7c64093f1ead">d_gradient</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a1529cb9e6a96a3572368d143c5a72ff4">d_gradientNew</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aeb1227cca7dfda527559169a7b8a11dc">d_hessian</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae8b2eabdf6b4c3de9e676cd0dc8d5563">d_hessianScaled</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af45e762c2c0ba0d2f9f949e4dd16e933">d_isCurvatureOnlyLineSearchStoppingCondition</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ac47fa73a5e7b24cabecaaa33d327856b">d_isReset</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a718c3bd54ee6c725299a3e9bf3dc9cf6">d_iter</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">d_maxNumberIterations</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aea8f48d819f7bb57069c3cff8f4e995b">d_normDeltaXnew</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a71ab9d52b4d07a23014cf4963ed3cb81">d_numberUnknowns</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae7e15436c1eaa4b2d5e0bb72812db131">d_Srfo</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a34b5489b80104b592b88e03c3ebee208">d_stepAccepted</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">d_tolerance</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6984823aa35e215c58071ebbbeb9c878">d_trustRadius</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a39e9ad460b95bb2357b41ced1097b9ae">d_trustRadiusInitial</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d4b07e11ddb5ec583c070b3394fccf5">d_trustRadiusMax</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ab077ed027febe65d5d625459d8b486bf">d_trustRadiusMin</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#abd02dcf8f9c244557ecc0e4e139d9275">d_updateVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6776d5c0f5552fcdedbf524cf45d467b">d_usePreconditioner</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0c9a7a916905ef1504b1483103f44ab3">d_useRFOStep</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ad2b85b3a228b9e25ff81b130cd15c97a">d_useSingleAtomSolutionsInitialGuess</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a591d021f5606e050c1aab9f143a06970">d_value</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a26b184b182121b13cb655f76efc600d1">d_valueNew</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0eb06ce8e6964c797e0a04b619c485a7">d_wolfeCurvature</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ad525080ddd90f2c9b3b5c5ba30b61b54">d_wolfeSatisfied</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ac5e70b73f891f409f87c4b82b5181bb5">d_wolfeSufficientDec</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">FAILURE</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ad03efe1123327c6f3fb0e6751bc389a1">getDebugLevel</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a6bd53949604d87d3ebd24802155a0289">getMaximumNumberIterations</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a86a71cd616e82b4fc4a010447ae4cb0b">getTolerance</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a992f4a89d42c6b7f74ecf820fc1b335b">initializeHessian</a>(nonlinearSolverProblem &amp;problem)</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728">LINESEARCH_FAILED</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a65a35df9a0a6ccaa03497ae646fa5e19">load</a>(const std::string &amp;checkpointFileName)</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">MAX_ITER_REACHED</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aedb63f983848dd29a876511efbfb6eaf">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">nonLinearSolver</a>(const unsigned int debugLevel, const unsigned int maxNumberIterations, const double tolerance=0)</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a06c53bd709044e5e36745ead8eb2cf6d">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">RESTART</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">ReturnValueType</a> enum name</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d8501e5df74bcb6c921272fcb3b1936">save</a>(const std::string &amp;checkpointFileName)</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0ee49a85038fccb65c54130e438e41e9">scaleHessian</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a4834be342d730c5536c1c60c4b457bf4">solve</a>(nonlinearSolverProblem &amp;problem, const std::string checkpointFileName=&quot;&quot;, const bool restart=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">SUCCESS</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ab93ec934e140490c13187f971e9ccab6">updateHessian</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a315d10d82309b48b1ad0ac3511bb42c7">updateSolution</a>(const std::vector&lt; double &gt; &amp;step, nonlinearSolverProblem &amp;problem)</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0af0dce1ac0530187951b34d40dbe939">~BFGSNonLinearSolver</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">dftfe::BFGSNonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">~nonLinearSolver</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">BFGSNonLinearSolver</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_b_f_g_s_non_linear_solver-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::BFGSNonLinearSolver Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Class implementing a modified BFGS optimization scheme.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="_b_f_g_s_non_linear_solver_8h_source.html">BFGSNonLinearSolver.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::BFGSNonLinearSolver:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_b_f_g_s_non_linear_solver.png" usemap="#dftfe::BFGSNonLinearSolver_map" alt=""/>
+  <map id="dftfe::BFGSNonLinearSolver_map" name="dftfe::BFGSNonLinearSolver_map">
+<area href="classdftfe_1_1non_linear_solver.html" title="Base class for non-linear algebraic solver." alt="dftfe::nonLinearSolver" shape="rect" coords="0,0,172,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
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+<tr class="memitem:ae5a39fa69e5e7a0d7e691a323d60d7c5 inherit pro_attribs_classdftfe_1_1non_linear_solver" id="r_ae5a39fa69e5e7a0d7e691a323d60d7c5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">d_maxNumberIterations</a></td></tr>
+<tr class="memdesc:ae5a39fa69e5e7a0d7e691a323d60d7c5 inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">maximum number of nonlinear solve iterations  <br /></td></tr>
+<tr class="separator:ae5a39fa69e5e7a0d7e691a323d60d7c5 inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2cd121c1f5cf1df5fbd1b01b3d605ccc inherit pro_attribs_classdftfe_1_1non_linear_solver" id="r_a2cd121c1f5cf1df5fbd1b01b3d605ccc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">d_tolerance</a></td></tr>
+<tr class="memdesc:a2cd121c1f5cf1df5fbd1b01b3d605ccc inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">nonlinear solve stopping tolerance  <br /></td></tr>
+<tr class="separator:a2cd121c1f5cf1df5fbd1b01b3d605ccc inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Class implementing a modified BFGS optimization scheme. </p>
+<dl class="section author"><dt>Author</dt><dd>Nikhil Kodali </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a7c779acbcd088400feb144b0f19f57c4" name="a7c779acbcd088400feb144b0f19f57c4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c779acbcd088400feb144b0f19f57c4">&#9670;&#160;</a></span>BFGSNonLinearSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::BFGSNonLinearSolver::BFGSNonLinearSolver </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>usePreconditioner</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useRFOStep</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>maxNumberIterations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>debugLevel</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>trustRadius_maximum</em><span class="paramdefsep"> = </span><span class="paramdefval">0.5</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>trustRadius_initial</em><span class="paramdefsep"> = </span><span class="paramdefval">0.02</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>trustRadius_minimum</em><span class="paramdefsep"> = </span><span class="paramdefval">1.0e-4</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isCurvatureOnlyLineSearchStoppingCondition</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">usePreconditioner</td><td>Boolean parameter specifying whether or not to use the preconditioner. </td></tr>
+    <tr><td class="paramname">useRFOStep</td><td>Boolean parameter specifying whether or not the RFO step is used. </td></tr>
+    <tr><td class="paramname">maxNumberIterations</td><td>Maximum number of iterations. </td></tr>
+    <tr><td class="paramname">debugLevel</td><td>Debug output level: 0 - no debug output 1 - limited debug output 2 - all debug output. </td></tr>
+    <tr><td class="paramname">mpi_comm_parent</td><td>The mpi communicator used. </td></tr>
+    <tr><td class="paramname">trustRadius_maximum</td><td>Maximum trust region radius. </td></tr>
+    <tr><td class="paramname">trustRadius_initial</td><td>Initial trust region radius. </td></tr>
+    <tr><td class="paramname">trustRadius_minimum</td><td>mimimum trust region radius (will reset BFGS). </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a0af0dce1ac0530187951b34d40dbe939" name="a0af0dce1ac0530187951b34d40dbe939"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0af0dce1ac0530187951b34d40dbe939">&#9670;&#160;</a></span>~BFGSNonLinearSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::BFGSNonLinearSolver::~BFGSNonLinearSolver </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a0afeac45ca2c95573eb520c506b9bc2c" name="a0afeac45ca2c95573eb520c506b9bc2c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0afeac45ca2c95573eb520c506b9bc2c">&#9670;&#160;</a></span>checkWolfe()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::checkWolfe </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Check if the step satifies the Strong Wolfe conditons. </p>
+
+</div>
+</div>
+<a id="a55dbb50629e2baef41ccbbe8da63622a" name="a55dbb50629e2baef41ccbbe8da63622a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a55dbb50629e2baef41ccbbe8da63622a">&#9670;&#160;</a></span>computeNewtonStep()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::computeNewtonStep </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute the Quasi-Newton Step. </p>
+
+</div>
+</div>
+<a id="af138aa8db7da640b332f4b431714118b" name="af138aa8db7da640b332f4b431714118b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af138aa8db7da640b332f4b431714118b">&#9670;&#160;</a></span>computeRFOStep()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::computeRFOStep </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute step using the Rational Function Method. </p>
+
+</div>
+</div>
+<a id="a8eabd0433a0564f247ebe3e7e60ed89c" name="a8eabd0433a0564f247ebe3e7e60ed89c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8eabd0433a0564f247ebe3e7e60ed89c">&#9670;&#160;</a></span>computeStep()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::computeStep </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute the final update step using the trust radius and whether or not the previous step was accepted. </p>
+
+</div>
+</div>
+<a id="ae933250fa74d21f28232979c2b8b748a" name="ae933250fa74d21f28232979c2b8b748a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae933250fa74d21f28232979c2b8b748a">&#9670;&#160;</a></span>computeTrustRadius()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::computeTrustRadius </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Estimate the trust radius for the next step based on the previous step and check for trust radius max/min conditons and reset BFGS if needed. </p>
+
+</div>
+</div>
+<a id="a992f4a89d42c6b7f74ecf820fc1b335b" name="a992f4a89d42c6b7f74ecf820fc1b335b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a992f4a89d42c6b7f74ecf820fc1b335b">&#9670;&#160;</a></span>initializeHessian()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::initializeHessian </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>initialize hessian, either preconditioner or identity matrix. </p>
+
+</div>
+</div>
+<a id="a65a35df9a0a6ccaa03497ae646fa5e19" name="a65a35df9a0a6ccaa03497ae646fa5e19"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a65a35df9a0a6ccaa03497ae646fa5e19">&#9670;&#160;</a></span>load()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::load </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Load BFGS solver state from checkpoint file. </p>
+
+</div>
+</div>
+<a id="a6d8501e5df74bcb6c921272fcb3b1936" name="a6d8501e5df74bcb6c921272fcb3b1936"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6d8501e5df74bcb6c921272fcb3b1936">&#9670;&#160;</a></span>save()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::save </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Create checkpoint file for current state of the BFGS solver. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1non_linear_solver.html#aa81440478681e39d87f3665e4a62b7c6">dftfe::nonLinearSolver</a>.</p>
+
+</div>
+</div>
+<a id="a0ee49a85038fccb65c54130e438e41e9" name="a0ee49a85038fccb65c54130e438e41e9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0ee49a85038fccb65c54130e438e41e9">&#9670;&#160;</a></span>scaleHessian()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::scaleHessian </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Scale hessian according to eqn 6.20 of Nocedal and Wright. </p>
+
+</div>
+</div>
+<a id="a4834be342d730c5536c1c60c4b457bf4" name="a4834be342d730c5536c1c60c4b457bf4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4834be342d730c5536c1c60c4b457bf4">&#9670;&#160;</a></span>solve()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">nonLinearSolver::ReturnValueType</a> dftfe::BFGSNonLinearSolver::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>restart</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Solve non-linear problem using a modified BFGS method. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">problem[in]</td><td>nonlinearSolverProblem object. </td></tr>
+    <tr><td class="paramname">checkpointFileName[in]</td><td>if string is non-empty, creates checkpoint file named checkpointFileName for every nonlinear iteration. If restart is set to true, checkpointFileName must match the name of the checkpoint file. Empty string will throw an error. </td></tr>
+    <tr><td class="paramname">restart[in]</td><td>boolean specifying whether this is a restart solve using the checkpoint file specified by checkpointFileName. </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>Return value indicating success or failure. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1non_linear_solver.html#a2e2d921bc700a699ba30165cf78d212a">dftfe::nonLinearSolver</a>.</p>
+
+</div>
+</div>
+<a id="ab93ec934e140490c13187f971e9ccab6" name="ab93ec934e140490c13187f971e9ccab6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab93ec934e140490c13187f971e9ccab6">&#9670;&#160;</a></span>updateHessian()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::BFGSNonLinearSolver::updateHessian </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Update Hessian according to damped BFGS rule: Procedure 18.2 of Nocedal and Wright. </p>
+
+</div>
+</div>
+<a id="a315d10d82309b48b1ad0ac3511bb42c7" name="a315d10d82309b48b1ad0ac3511bb42c7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a315d10d82309b48b1ad0ac3511bb42c7">&#9670;&#160;</a></span>updateSolution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::BFGSNonLinearSolver::updateSolution </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>step</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Update solution x -&gt; x + step. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">step</td><td>update step vector. </td></tr>
+    <tr><td class="paramname">problem</td><td>nonlinearSolverProblem object.</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>bool true if valid update and false if increment bound exceeded </dd></dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="af3e9b228c6028e2be412be12150fde33" name="af3e9b228c6028e2be412be12150fde33"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af3e9b228c6028e2be412be12150fde33">&#9670;&#160;</a></span>d_deltaX</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::BFGSNonLinearSolver::d_deltaX</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for the step taken in last BFGS step, step computed in the corrent BFGS step and the update vector computed in the current bfgs step. </p>
+
+</div>
+</div>
+<a id="a2cb93d0137febe53615507d88ea40a12" name="a2cb93d0137febe53615507d88ea40a12"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2cb93d0137febe53615507d88ea40a12">&#9670;&#160;</a></span>d_deltaXNew</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::BFGSNonLinearSolver::d_deltaXNew</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af0f57d0bce993e73c58b7c64093f1ead" name="af0f57d0bce993e73c58b7c64093f1ead"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af0f57d0bce993e73c58b7c64093f1ead">&#9670;&#160;</a></span>d_gradient</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::BFGSNonLinearSolver::d_gradient</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for the value and gradient of the nonlinear problem in the current bfgs step. </p>
+
+</div>
+</div>
+<a id="a1529cb9e6a96a3572368d143c5a72ff4" name="a1529cb9e6a96a3572368d143c5a72ff4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1529cb9e6a96a3572368d143c5a72ff4">&#9670;&#160;</a></span>d_gradientNew</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::BFGSNonLinearSolver::d_gradientNew</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for the value and gradient of the nonlinear problem evaluated at the end of the current bfgs step. </p>
+
+</div>
+</div>
+<a id="aeb1227cca7dfda527559169a7b8a11dc" name="aeb1227cca7dfda527559169a7b8a11dc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeb1227cca7dfda527559169a7b8a11dc">&#9670;&#160;</a></span>d_hessian</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::BFGSNonLinearSolver::d_hessian</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for the hessian in current bfgs step. </p>
+
+</div>
+</div>
+<a id="ae8b2eabdf6b4c3de9e676cd0dc8d5563" name="ae8b2eabdf6b4c3de9e676cd0dc8d5563"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae8b2eabdf6b4c3de9e676cd0dc8d5563">&#9670;&#160;</a></span>d_hessianScaled</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::BFGSNonLinearSolver::d_hessianScaled</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>flag to check if hessian is scaled. </p>
+
+</div>
+</div>
+<a id="af45e762c2c0ba0d2f9f949e4dd16e933" name="af45e762c2c0ba0d2f9f949e4dd16e933"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af45e762c2c0ba0d2f9f949e4dd16e933">&#9670;&#160;</a></span>d_isCurvatureOnlyLineSearchStoppingCondition</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::BFGSNonLinearSolver::d_isCurvatureOnlyLineSearchStoppingCondition</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac47fa73a5e7b24cabecaaa33d327856b" name="ac47fa73a5e7b24cabecaaa33d327856b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac47fa73a5e7b24cabecaaa33d327856b">&#9670;&#160;</a></span>d_isReset</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::BFGSNonLinearSolver::d_isReset</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Flag to store the reset state, 0 if step is accepted, 1 if reset occured and no steps are accepted, 2 if two resets occur without step being accepted (failure of BFGS). </p>
+
+</div>
+</div>
+<a id="a718c3bd54ee6c725299a3e9bf3dc9cf6" name="a718c3bd54ee6c725299a3e9bf3dc9cf6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a718c3bd54ee6c725299a3e9bf3dc9cf6">&#9670;&#160;</a></span>d_iter</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::BFGSNonLinearSolver::d_iter</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for current bfgs iteration count </p>
+
+</div>
+</div>
+<a id="aea8f48d819f7bb57069c3cff8f4e995b" name="aea8f48d819f7bb57069c3cff8f4e995b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aea8f48d819f7bb57069c3cff8f4e995b">&#9670;&#160;</a></span>d_normDeltaXnew</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::BFGSNonLinearSolver::d_normDeltaXnew</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for inf norm of the update step. </p>
+
+</div>
+</div>
+<a id="a71ab9d52b4d07a23014cf4963ed3cb81" name="a71ab9d52b4d07a23014cf4963ed3cb81"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a71ab9d52b4d07a23014cf4963ed3cb81">&#9670;&#160;</a></span>d_numberUnknowns</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::BFGSNonLinearSolver::d_numberUnknowns</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for number of unknowns to be solved for in the nonlinear problem. </p>
+
+</div>
+</div>
+<a id="ae7e15436c1eaa4b2d5e0bb72812db131" name="ae7e15436c1eaa4b2d5e0bb72812db131"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae7e15436c1eaa4b2d5e0bb72812db131">&#9670;&#160;</a></span>d_Srfo</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::BFGSNonLinearSolver::d_Srfo</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for the S matrix in RFO framework, initialized to starting. Hessian Guess </p>
+
+</div>
+</div>
+<a id="a34b5489b80104b592b88e03c3ebee208" name="a34b5489b80104b592b88e03c3ebee208"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a34b5489b80104b592b88e03c3ebee208">&#9670;&#160;</a></span>d_stepAccepted</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::BFGSNonLinearSolver::d_stepAccepted</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>boolean parameter for step accepteance and Wolfe conditions. </p>
+
+</div>
+</div>
+<a id="a6984823aa35e215c58071ebbbeb9c878" name="a6984823aa35e215c58071ebbbeb9c878"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6984823aa35e215c58071ebbbeb9c878">&#9670;&#160;</a></span>d_trustRadius</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::BFGSNonLinearSolver::d_trustRadius</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a39e9ad460b95bb2357b41ced1097b9ae" name="a39e9ad460b95bb2357b41ced1097b9ae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a39e9ad460b95bb2357b41ced1097b9ae">&#9670;&#160;</a></span>d_trustRadiusInitial</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::BFGSNonLinearSolver::d_trustRadiusInitial</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for trust region parameters. </p>
+
+</div>
+</div>
+<a id="a6d4b07e11ddb5ec583c070b3394fccf5" name="a6d4b07e11ddb5ec583c070b3394fccf5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6d4b07e11ddb5ec583c070b3394fccf5">&#9670;&#160;</a></span>d_trustRadiusMax</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::BFGSNonLinearSolver::d_trustRadiusMax</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab077ed027febe65d5d625459d8b486bf" name="ab077ed027febe65d5d625459d8b486bf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab077ed027febe65d5d625459d8b486bf">&#9670;&#160;</a></span>d_trustRadiusMin</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::BFGSNonLinearSolver::d_trustRadiusMin</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abd02dcf8f9c244557ecc0e4e139d9275" name="abd02dcf8f9c244557ecc0e4e139d9275"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abd02dcf8f9c244557ecc0e4e139d9275">&#9670;&#160;</a></span>d_updateVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
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+<h2 class="memtitle"><span class="permalink"><a href="#aedb63f983848dd29a876511efbfb6eaf">&#9670;&#160;</a></span>mpi_communicator</h2>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::BFGSNonLinearSolver::mpi_communicator</td>
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+          <td class="memname">dealii::ConditionalOStream dftfe::BFGSNonLinearSolver::pcout</td>
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+</div>
+</div><!-- top -->
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+  <div class="headertitle"><div class="title">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt; Member List</div></div>
+</div><!--header-->
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+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, including all inherited members.</p>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a439640e982495e3505eeffce8dae8dc8">constraintInfoClass</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a05d87c409173a3b71ece719fc61af721">d_basisOperationsPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9dab46a52dfe205e5d9a2baccd7d604c">d_basisOperationsPtrHost</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7ecb1b070aa89e9c5600980197653410">d_BLASWrapperPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ae5510d01a5211e3c6762d383798b0dd3">d_cellHamiltonianMatrix</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ae7017b12b5a36ca1c4823213a7c81c0d">d_cellHamiltonianMatrixExtPot</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aebec324e3734ca7211537eac5ca26297">d_cellsBlockSizeHamiltonianConstruction</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a41f295b3e71afa26864b05b24e028e60">d_cellsBlockSizeHX</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac3dcf5f6f51d20b803eb646f8acaf6d5">d_cellWaveFunctionMatrixDst</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0bcd66bfd28c7315620d9803540354c8">d_cellWaveFunctionMatrixSrc</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0c7e044595e0f70700e6849d64286800">d_densityQuadratureID</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a43ca0e3cf9228f13bbf390a2ada6cdef">d_dftParamsPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aacfc4151a68ecc97960a6b886f4455c5">d_excManagerPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a70b3e3b146adea376177866682bb2426">d_feOrderPlusOneQuadratureID</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a145e27bead04530cddf0c19e8c801b82">d_HamiltonianIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a06eed73a165deafcd29d253fe0abb483">d_invJacderExcWithSigmaTimesGradRhoJxW</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ad3c831b07758d00e6a951cd4ae471b89">d_invJacKPointTimesJxW</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac9ed164dbdb8ec359093854a0179626a">d_isExternalPotCorrHamiltonianComputed</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a107b1c5fd384cfc8b0ffee574c79a495">d_kPointCoordinates</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a6e133840ab3df9511eeb73b5191065de">d_kPointIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac21b6e6e5aa155a9e4573488539244b9">d_kPointWeights</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ab1dde385854ad05e1f8479c28655ca19">d_lpspQuadratureID</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a6444c6669cf9a5947f4ccc53583eaa13">d_mpiCommDomain</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aca83eff4e259ac395fcad67b73751563">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a37e7a5ecf99646dc4a341c2429fafab3">d_numVectorsInternal</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d3cf9aae2649e402122b37e531da28b">d_oncvClassPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a163723bc5ec24aa0c19a43227ab2a845">d_ONCVnonLocalOperator</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#abfedea1896921b544a2e2abb797b8900">d_ONCVNonLocalProjectorTimesVectorBlock</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a175ebda9ac277c16bd9cb60dd74fe5b7">d_spinIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#add4e153bf3faea13207b265dd5847504">d_VeffExtPotJxW</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a52c00c8f942827f0ce99c59bbfec782f">d_VeffJxW</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aaac572173e5012b84c322672b5b7b022">getInverseSqrtMassVector</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aedfdf03e94c426b9c20d028d027a92a2">getMPICommunicatorDomain</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8f714b841381b2ee941bc2340e148855">getOverloadedConstraintMatrix</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7edbb384a976347ff0ae928a5adf947e">getOverloadedConstraintMatrixHost</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#af2a722bb5785ef1bd7a589858d62c3e3">getScratchFEMultivector</a>(const unsigned int numVectors, const unsigned int index)</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d6749960ffb28d97361958d864a6aa9">getSqrtMassVector</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8384aba434a02f5ad9f3214448ffb6eb">HX</a>(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1cc721aeeb002c69fa219fde4891e337">HXCheby</a>(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false, const bool skip1=false, const bool skip2=false, const bool skip3=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a206ad76824e002d9b62df28f4717c4bc">HXRR</a>(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dstHX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dstMX, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a46173d1e757bbeb61d1e238dd202fd8b">init</a>(const std::vector&lt; double &gt; &amp;kPointCoordinates, const std::vector&lt; double &gt; &amp;kPointWeights)</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a26af98dbd31541edac99d8c07b3905a8">inverseMassVectorScaledConstraintsNoneDataInfoPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac1d6f56ff4e14de77f9b9f273463f169">inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1df48594f4bedf91cad0dbb46a0bfbc3">KohnShamHamiltonianOperator</a>(std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; BLASWrapperPtr, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, memorySpace &gt; &gt; basisOperationsPtr, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; basisOperationsPtrHost, std::shared_ptr&lt; dftfe::oncvClass&lt; dataTypes::number, memorySpace &gt; &gt; oncvClassPtr, std::shared_ptr&lt; excManager &gt; excManagerPtr, dftParameters *dftParamsPtr, const unsigned int densityQuadratureID, const unsigned int lpspQuadratureID, const unsigned int feOrderPlusOneQuadratureID, const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain)</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3ad8757d449d4f674f9816d0b8b114ad">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a95ddca1afae44b222b488ca804b27e61">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0fbe3c558527a4dff6c59d66996f0874">reinitkPointSpinIndex</a>(const unsigned int kPointIndex, const unsigned int spinIndex)</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9188e221451eac13c160b1c51daf5bc9">reinitNumberWavefunctions</a>(const unsigned int numWfc)</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#afdbddb11a3ace28ad6952fad4079e0e4">resetExtPotHamFlag</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a36d1332e1047956727ef4ba6fe753f9d">tempHamMatrixRealBlock</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0f6163c24043b2bd3db70e8172bac510">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a9eed6c9d44eacadf603bc9bb5bda6cc8">~operatorDFTClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
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+<p><code>#include &lt;<a class="el" href="_kohn_sham_hamiltonian_operator_8h_source.html">KohnShamHamiltonianOperator.h</a>&gt;</code></p>
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+Inheritance diagram for dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_kohn_sham_hamiltonian_operator.png" usemap="#dftfe::KohnShamHamiltonianOperator_3C_20memorySpace_20_3E_map" alt=""/>
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+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
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+<h2 class="memtitle"><span class="permalink"><a href="#a65903ad4f66834bfb8a67f99707279f2">&#9670;&#160;</a></span>computeCellHamiltonianMatrix()</h2>
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+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
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+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>spinIndex</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes effective potential involving exchange-correlation functionals. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">rhoValues</td><td>electron-density </td></tr>
+    <tr><td class="paramname">phiValues</td><td>electrostatic potential arising both from electron-density and nuclear charge </td></tr>
+    <tr><td class="paramname">rhoCoreValues</td><td>quadrature data of sum{Vext} minus sum{Vnu} </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a882c8711bcd25886854c9b3edf4dac21" name="a882c8711bcd25886854c9b3edf4dac21"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a882c8711bcd25886854c9b3edf4dac21">&#9670;&#160;</a></span>computeVEffExternalPotCorr()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeVEffExternalPotCorr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>externalPotCorrValues</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aae03af07f6451f3f7939d20e3e74911b" name="aae03af07f6451f3f7939d20e3e74911b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aae03af07f6451f3f7939d20e3e74911b">&#9670;&#160;</a></span>computeVEffPrime()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeVEffPrime </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoPrimeValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoPrimeValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiPrimeValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>spinIndex</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaac572173e5012b84c322672b5b7b022" name="aaac572173e5012b84c322672b5b7b022"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaac572173e5012b84c322672b5b7b022">&#9670;&#160;</a></span>getInverseSqrtMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getInverseSqrtMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#af104701d3ac79f47543f6b825824e39e">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="aedfdf03e94c426b9c20d028d027a92a2" name="aedfdf03e94c426b9c20d028d027a92a2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aedfdf03e94c426b9c20d028d027a92a2">&#9670;&#160;</a></span>getMPICommunicatorDomain()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getMPICommunicatorDomain </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#aef2dab467472730486e6b55a843e3959">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a8f714b841381b2ee941bc2340e148855" name="a8f714b841381b2ee941bc2340e148855"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8f714b841381b2ee941bc2340e148855">&#9670;&#160;</a></span>getOverloadedConstraintMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a439640e982495e3505eeffce8dae8dc8">constraintInfoClass</a> * <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getOverloadedConstraintMatrix </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#abc1e4a9596aa573ad651cd0d0224ea5e">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a7edbb384a976347ff0ae928a5adf947e" name="a7edbb384a976347ff0ae928a5adf947e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7edbb384a976347ff0ae928a5adf947e">&#9670;&#160;</a></span>getOverloadedConstraintMatrixHost()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> * <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getOverloadedConstraintMatrixHost </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a821a2bd837c1d9e3946badaac6a02b92">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="af2a722bb5785ef1bd7a589858d62c3e3" name="af2a722bb5785ef1bd7a589858d62c3e3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af2a722bb5785ef1bd7a589858d62c3e3">&#9670;&#160;</a></span>getScratchFEMultivector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getScratchFEMultivector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>index</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#afd86771e68ce670c5fd7b89a2aa4e62c">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a0d6749960ffb28d97361958d864a6aa9" name="a0d6749960ffb28d97361958d864a6aa9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0d6749960ffb28d97361958d864a6aa9">&#9670;&#160;</a></span>getSqrtMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getSqrtMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a2e92ba54b33ac2e90d705c2d4ecdee9c">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a8384aba434a02f5ad9f3214448ffb6eb" name="a8384aba434a02f5ad9f3214448ffb6eb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8384aba434a02f5ad9f3214448ffb6eb">&#9670;&#160;</a></span>HX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::HX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarHX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarY</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>onlyHPrimePartForFirstOrderDensityMatResponse</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a0ec07e3744bb2b31f0cbc40ba7338efa">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a1cc721aeeb002c69fa219fde4891e337" name="a1cc721aeeb002c69fa219fde4891e337"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1cc721aeeb002c69fa219fde4891e337">&#9670;&#160;</a></span>HXCheby()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::HXCheby </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarHX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarY</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>onlyHPrimePartForFirstOrderDensityMatResponse</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>skip1</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>skip2</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>skip3</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a99ecf915c45c626b10cbc1d433fa0821">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a206ad76824e002d9b62df28f4717c4bc" name="a206ad76824e002d9b62df28f4717c4bc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a206ad76824e002d9b62df28f4717c4bc">&#9670;&#160;</a></span>HXRR()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::HXRR </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dstHX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dstMX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>onlyHPrimePartForFirstOrderDensityMatResponse</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a46173d1e757bbeb61d1e238dd202fd8b" name="a46173d1e757bbeb61d1e238dd202fd8b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a46173d1e757bbeb61d1e238dd202fd8b">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::init </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointCoordinates</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a673a9561bfee91a0d9b5754b10a143f3">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a0fbe3c558527a4dff6c59d66996f0874" name="a0fbe3c558527a4dff6c59d66996f0874"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0fbe3c558527a4dff6c59d66996f0874">&#9670;&#160;</a></span>reinitkPointSpinIndex()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reinitkPointSpinIndex </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>kPointIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>spinIndex</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>sets the data member to appropriate kPoint and spin Index </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">kPointIndex</td><td>k-point Index to set </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a9a4a04e828f75df6a46e256686ca9540">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a9188e221451eac13c160b1c51daf5bc9" name="a9188e221451eac13c160b1c51daf5bc9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9188e221451eac13c160b1c51daf5bc9">&#9670;&#160;</a></span>reinitNumberWavefunctions()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reinitNumberWavefunctions </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numWfc</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#abd939e3a66659160b7905cbfa6bc9054">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="afdbddb11a3ace28ad6952fad4079e0e4" name="afdbddb11a3ace28ad6952fad4079e0e4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afdbddb11a3ace28ad6952fad4079e0e4">&#9670;&#160;</a></span>resetExtPotHamFlag()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::resetExtPotHamFlag </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="ab458c85a0b3d3bdbb433b895e52b0e0c" name="ab458c85a0b3d3bdbb433b895e52b0e0c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab458c85a0b3d3bdbb433b895e52b0e0c">&#9670;&#160;</a></span>computing_timer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::TimerOutput <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">dftfe::KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computing_timer</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
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+        </tr>
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+  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+        </tr>
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+  <tr>
+  <td class="mlabels-left">
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+        </tr>
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+        </tr>
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+        </tr>
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+  </td>
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+        </tr>
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+  </td>
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+        </tr>
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+  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+        </tr>
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+  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+  </td>
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+      <table class="memname">
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+        </tr>
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+  </td>
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+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
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+      <table class="memname">
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+        </tr>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+      <table class="memname">
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+        </tr>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
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+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::LBFGSNonLinearSolver Member List</div></div>
+</div><!--header-->
+<div class="contents">
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+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a>, including all inherited members.</p>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a5d2d2d2e0b9e9e86063ccaf9d812c29d">computeStep</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a0dcf24f75956fc467c1788d40969d73e">computeStepScale</a>(nonlinearSolverProblem &amp;problem)</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a4a4c929d27e3f9a31a057f3264c8ed92">computeUpdateStep</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7a204d605305c382ddf991f97b992762">d_alpha</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">d_debugLevel</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ac5763a4074a9390bae5e8fd693c90d88">d_deltaGq</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad25a41d776938c48eeafe49b4d7b8aad">d_deltaX</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad5c7a1ec51f97c3164dc7f1ea7339142">d_deltaXNew</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aef7b4034dff2b96fcfc83c015f51b833">d_deltaXq</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7c5d486398e0716ca74522b1816f5030">d_gradient</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a53ac5521d92033613d74fdbb05e5067b">d_gradientNew</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad74170653511af8302966b8a157f443f">d_isCurvatureOnlyLineSearchStoppingCondition</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#acc7dfc313f4fddb4d4dcf7d2f0588f43">d_iter</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">d_maxNumberIterations</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#abe1666323dc47f7572ae3aba1bc7529a">d_maxNumPastSteps</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afce586958619c458c9ee1eaa1f6ca9b1">d_maxStepLength</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae9b00b28be777d9fffde48d9747f7dd3">d_noHistory</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a68416410054d92217fb2cf5ddbdd2bea">d_normDeltaXnew</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa6533d0ce835610dfc32d4ae1289d19f">d_numberUnknowns</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a9a7e524c7194c300fcfb6ad01ea9210d">d_numPastSteps</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a1982c49104564b0e9a19e9dd8d012738">d_preconditioner</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afaa2425eac3fc483dadec8ad14aa1a2a">d_rhoq</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad67dd840c2d267be02678357bd7b5d8a">d_stepAccepted</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">d_tolerance</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a6535dfb4907295a2eb01f47c5f2adc5c">d_updateVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a98091d73833af0408398ba20eb94d1c5">d_usePreconditioner</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a5b3cfa36ce43b24ceffe1048d6ed77a7">d_useSingleAtomSolutionsInitialGuess</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7653727506a511f6bcf888ce9ecd2b2d">d_value</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae16e3f4dd91ea1b7ecf0027e24ddc320">d_valueNew</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#af549a80c4893b0e634dcfdc84e332b25">d_wolfeCurvature</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7d363249f0c714ecdbb1829971b4793c">d_wolfeSatisfied</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a152d6cc6ab8d3cc19a95a724645f9ee2">d_wolfeSufficientDec</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">FAILURE</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ad03efe1123327c6f3fb0e6751bc389a1">getDebugLevel</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a6bd53949604d87d3ebd24802155a0289">getMaximumNumberIterations</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a86a71cd616e82b4fc4a010447ae4cb0b">getTolerance</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a3c41f3e300ce422a08a0d9ba26b1b716">initializePreconditioner</a>(nonlinearSolverProblem &amp;problem)</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a95795c23b5180958e2147849442de2ac">LBFGSNonLinearSolver</a>(const bool usePreconditioner, const double maxUpdate, const unsigned int maxNumberIterations, const int maxNumPastSteps, const unsigned int debugLevel, const MPI_Comm &amp;mpi_comm_parent, const bool isCurvatureOnlyLineSearchStoppingCondition=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728">LINESEARCH_FAILED</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a42c8eee573df2a9b4fe1e09a5c3d9bc1">load</a>(const std::string &amp;checkpointFileName)</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">MAX_ITER_REACHED</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afffe0fc3ebaaabbdce739cf5efb17246">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">nonLinearSolver</a>(const unsigned int debugLevel, const unsigned int maxNumberIterations, const double tolerance=0)</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a434fe3f057b9589cb5b2fb5387e877b1">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">RESTART</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">ReturnValueType</a> enum name</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a35ce4645d180db0f1df68f38b8656bae">save</a>(const std::string &amp;checkpointFileName)</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa2573093fc0b5b767e2163821b9fa76f">scalePreconditioner</a>(nonlinearSolverProblem &amp;problem)</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afad3f1e3e7313d118fc1d2a124b2e10f">solve</a>(nonlinearSolverProblem &amp;problem, const std::string checkpointFileName=&quot;&quot;, const bool restart=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">SUCCESS</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a2c934cdf608b9ddb6be3a6cacc9c61bf">updateHistory</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#add50753c3cdc48bd5142d2130d1e109c">updateSolution</a>(const std::vector&lt; double &gt; &amp;step, nonlinearSolverProblem &amp;problem)</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#adbf97527c3394b91e07ad0012376f4ab">~LBFGSNonLinearSolver</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">dftfe::LBFGSNonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">~nonLinearSolver</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">LBFGSNonLinearSolver</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::LBFGSNonLinearSolver Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Class implementing LBFGS optimzation method.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="_l_b_f_g_s_non_linear_solver_8h_source.html">LBFGSNonLinearSolver.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::LBFGSNonLinearSolver:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1_l_b_f_g_s_non_linear_solver.png" usemap="#dftfe::LBFGSNonLinearSolver_map" alt=""/>
+  <map id="dftfe::LBFGSNonLinearSolver_map" name="dftfe::LBFGSNonLinearSolver_map">
+<area href="classdftfe_1_1non_linear_solver.html" title="Base class for non-linear algebraic solver." alt="dftfe::nonLinearSolver" shape="rect" coords="0,0,179,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a95795c23b5180958e2147849442de2ac" id="r_a95795c23b5180958e2147849442de2ac"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a95795c23b5180958e2147849442de2ac">LBFGSNonLinearSolver</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> usePreconditioner, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxUpdate</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxNumPastSteps</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isCurvatureOnlyLineSearchStoppingCondition</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:a95795c23b5180958e2147849442de2ac"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a95795c23b5180958e2147849442de2ac"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:adbf97527c3394b91e07ad0012376f4ab" id="r_adbf97527c3394b91e07ad0012376f4ab"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#adbf97527c3394b91e07ad0012376f4ab">~LBFGSNonLinearSolver</a> ()</td></tr>
+<tr class="memdesc:adbf97527c3394b91e07ad0012376f4ab"><td class="mdescLeft">&#160;</td><td class="mdescRight">Destructor.  <br /></td></tr>
+<tr class="separator:adbf97527c3394b91e07ad0012376f4ab"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afad3f1e3e7313d118fc1d2a124b2e10f" id="r_afad3f1e3e7313d118fc1d2a124b2e10f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">nonLinearSolver::ReturnValueType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#afad3f1e3e7313d118fc1d2a124b2e10f">solve</a> (<a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">checkpointFileName</a>=&quot;&quot;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> restart=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:afad3f1e3e7313d118fc1d2a124b2e10f"><td class="mdescLeft">&#160;</td><td class="mdescRight">Solve non-linear problem using LBFGS method.  <br /></td></tr>
+<tr class="separator:afad3f1e3e7313d118fc1d2a124b2e10f"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a35ce4645d180db0f1df68f38b8656bae"><td class="mdescLeft">&#160;</td><td class="mdescRight">Create checkpoint file for current state of the LBFGS solver.  <br /></td></tr>
+<tr class="separator:a35ce4645d180db0f1df68f38b8656bae"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1non_linear_solver"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1non_linear_solver')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td></tr>
+<tr class="memitem:aa2245adca4f04b972cdb9715769b405f inherit pub_methods_classdftfe_1_1non_linear_solver" id="r_aa2245adca4f04b972cdb9715769b405f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">~nonLinearSolver</a> ()=0</td></tr>
+<tr class="memdesc:aa2245adca4f04b972cdb9715769b405f inherit pub_methods_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">Destructor.  <br /></td></tr>
+<tr class="separator:aa2245adca4f04b972cdb9715769b405f inherit pub_methods_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-methods" name="pri-methods"></a>
+Private Member Functions</h2></td></tr>
+<tr class="memitem:a3c41f3e300ce422a08a0d9ba26b1b716" id="r_a3c41f3e300ce422a08a0d9ba26b1b716"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3c41f3e300ce422a08a0d9ba26b1b716">initializePreconditioner</a> (<a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>)</td></tr>
+<tr class="memdesc:a3c41f3e300ce422a08a0d9ba26b1b716"><td class="mdescLeft">&#160;</td><td class="mdescRight">Initialize preconditioner.  <br /></td></tr>
+<tr class="separator:a3c41f3e300ce422a08a0d9ba26b1b716"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:aa2573093fc0b5b767e2163821b9fa76f"><td class="mdescLeft">&#160;</td><td class="mdescRight">Scale preconditioner.  <br /></td></tr>
+<tr class="separator:aa2573093fc0b5b767e2163821b9fa76f"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:ad38d152f3b493423b7a643ba80232311"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute Hessian inverse times vector.  <br /></td></tr>
+<tr class="separator:ad38d152f3b493423b7a643ba80232311"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a5d2d2d2e0b9e9e86063ccaf9d812c29d" id="r_a5d2d2d2e0b9e9e86063ccaf9d812c29d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a5d2d2d2e0b9e9e86063ccaf9d812c29d">computeStep</a> ()</td></tr>
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+<tr class="separator:a5d2d2d2e0b9e9e86063ccaf9d812c29d"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a0dcf24f75956fc467c1788d40969d73e"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute scaling factor for the step.  <br /></td></tr>
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+<tr class="memitem:acb2fee7d397c0f1fcca01edff29bc1dc inherit pro_methods_classdftfe_1_1non_linear_solver" id="r_acb2fee7d397c0f1fcca01edff29bc1dc"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">nonLinearSolver</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a>=0)</td></tr>
+<tr class="memdesc:acb2fee7d397c0f1fcca01edff29bc1dc inherit pro_methods_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:acb2fee7d397c0f1fcca01edff29bc1dc inherit pro_methods_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a6bd53949604d87d3ebd24802155a0289 inherit pro_methods_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">Get maximum number of iterations.  <br /></td></tr>
+<tr class="separator:a6bd53949604d87d3ebd24802155a0289 inherit pro_methods_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad03efe1123327c6f3fb0e6751bc389a1 inherit pro_methods_classdftfe_1_1non_linear_solver" id="r_ad03efe1123327c6f3fb0e6751bc389a1"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#ad03efe1123327c6f3fb0e6751bc389a1">getDebugLevel</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad03efe1123327c6f3fb0e6751bc389a1 inherit pro_methods_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">Get debug level.  <br /></td></tr>
+<tr class="separator:ad03efe1123327c6f3fb0e6751bc389a1 inherit pro_methods_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1non_linear_solver"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1non_linear_solver')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td></tr>
+<tr class="memitem:a96f539da01e5c25ba4dbde71a378f2c4 inherit pro_attribs_classdftfe_1_1non_linear_solver" id="r_a96f539da01e5c25ba4dbde71a378f2c4"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">d_debugLevel</a></td></tr>
+<tr class="memdesc:a96f539da01e5c25ba4dbde71a378f2c4 inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">controls the verbosity of the printing  <br /></td></tr>
+<tr class="separator:a96f539da01e5c25ba4dbde71a378f2c4 inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae5a39fa69e5e7a0d7e691a323d60d7c5 inherit pro_attribs_classdftfe_1_1non_linear_solver" id="r_ae5a39fa69e5e7a0d7e691a323d60d7c5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">d_maxNumberIterations</a></td></tr>
+<tr class="memdesc:ae5a39fa69e5e7a0d7e691a323d60d7c5 inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">maximum number of nonlinear solve iterations  <br /></td></tr>
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+<tr class="memitem:a2cd121c1f5cf1df5fbd1b01b3d605ccc inherit pro_attribs_classdftfe_1_1non_linear_solver" id="r_a2cd121c1f5cf1df5fbd1b01b3d605ccc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">d_tolerance</a></td></tr>
+<tr class="memdesc:a2cd121c1f5cf1df5fbd1b01b3d605ccc inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">nonlinear solve stopping tolerance  <br /></td></tr>
+<tr class="separator:a2cd121c1f5cf1df5fbd1b01b3d605ccc inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Class implementing LBFGS optimzation method. </p>
+<dl class="section author"><dt>Author</dt><dd>Nikhil Kodali </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a95795c23b5180958e2147849442de2ac" name="a95795c23b5180958e2147849442de2ac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a95795c23b5180958e2147849442de2ac">&#9670;&#160;</a></span>LBFGSNonLinearSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::LBFGSNonLinearSolver::LBFGSNonLinearSolver </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>usePreconditioner</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>maxUpdate</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>maxNumberIterations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>maxNumPastSteps</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>debugLevel</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isCurvatureOnlyLineSearchStoppingCondition</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">usePreconditioner</td><td>Boolean parameter specifying whether or not to use the preconditioner. </td></tr>
+    <tr><td class="paramname">maxUpdate</td><td>Maximum allowed step length in any direction. </td></tr>
+    <tr><td class="paramname">maxNumberIterations</td><td>Maximum number of iterations. </td></tr>
+    <tr><td class="paramname">maxNumPastSteps</td><td>Number of previous steps stored by the LBFGS solver. </td></tr>
+    <tr><td class="paramname">debugLevel</td><td>Debug output level: 0 - no debug output 1 - limited debug output 2 - all debug output. </td></tr>
+    <tr><td class="paramname">mpi_comm_parent</td><td>The mpi communicator used. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="adbf97527c3394b91e07ad0012376f4ab" name="adbf97527c3394b91e07ad0012376f4ab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adbf97527c3394b91e07ad0012376f4ab">&#9670;&#160;</a></span>~LBFGSNonLinearSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::LBFGSNonLinearSolver::~LBFGSNonLinearSolver </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="ae780b063ee580cad94cda91b626f3769" name="ae780b063ee580cad94cda91b626f3769"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae780b063ee580cad94cda91b626f3769">&#9670;&#160;</a></span>checkWolfe()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::checkWolfe </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Test if the step satisfies strong Wolfe conditions. </p>
+
+</div>
+</div>
+<a id="ad38d152f3b493423b7a643ba80232311" name="ad38d152f3b493423b7a643ba80232311"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad38d152f3b493423b7a643ba80232311">&#9670;&#160;</a></span>computeHx()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::computeHx </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Hx</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute Hessian inverse times vector. </p>
+
+</div>
+</div>
+<a id="a5d2d2d2e0b9e9e86063ccaf9d812c29d" name="a5d2d2d2e0b9e9e86063ccaf9d812c29d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5d2d2d2e0b9e9e86063ccaf9d812c29d">&#9670;&#160;</a></span>computeStep()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::computeStep </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute LBFGS step. </p>
+
+</div>
+</div>
+<a id="a0dcf24f75956fc467c1788d40969d73e" name="a0dcf24f75956fc467c1788d40969d73e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0dcf24f75956fc467c1788d40969d73e">&#9670;&#160;</a></span>computeStepScale()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::computeStepScale </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute scaling factor for the step. </p>
+
+</div>
+</div>
+<a id="a4a4c929d27e3f9a31a057f3264c8ed92" name="a4a4c929d27e3f9a31a057f3264c8ed92"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4a4c929d27e3f9a31a057f3264c8ed92">&#9670;&#160;</a></span>computeUpdateStep()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::computeUpdateStep </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute Update Vector. </p>
+
+</div>
+</div>
+<a id="a3c41f3e300ce422a08a0d9ba26b1b716" name="a3c41f3e300ce422a08a0d9ba26b1b716"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3c41f3e300ce422a08a0d9ba26b1b716">&#9670;&#160;</a></span>initializePreconditioner()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::initializePreconditioner </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Initialize preconditioner. </p>
+
+</div>
+</div>
+<a id="a42c8eee573df2a9b4fe1e09a5c3d9bc1" name="a42c8eee573df2a9b4fe1e09a5c3d9bc1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a42c8eee573df2a9b4fe1e09a5c3d9bc1">&#9670;&#160;</a></span>load()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::load </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Load LBFGS solver state from checkpoint file. </p>
+
+</div>
+</div>
+<a id="a35ce4645d180db0f1df68f38b8656bae" name="a35ce4645d180db0f1df68f38b8656bae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a35ce4645d180db0f1df68f38b8656bae">&#9670;&#160;</a></span>save()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::save </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Create checkpoint file for current state of the LBFGS solver. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1non_linear_solver.html#aa81440478681e39d87f3665e4a62b7c6">dftfe::nonLinearSolver</a>.</p>
+
+</div>
+</div>
+<a id="aa2573093fc0b5b767e2163821b9fa76f" name="aa2573093fc0b5b767e2163821b9fa76f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa2573093fc0b5b767e2163821b9fa76f">&#9670;&#160;</a></span>scalePreconditioner()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::scalePreconditioner </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Scale preconditioner. </p>
+
+</div>
+</div>
+<a id="afad3f1e3e7313d118fc1d2a124b2e10f" name="afad3f1e3e7313d118fc1d2a124b2e10f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afad3f1e3e7313d118fc1d2a124b2e10f">&#9670;&#160;</a></span>solve()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">nonLinearSolver::ReturnValueType</a> dftfe::LBFGSNonLinearSolver::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>restart</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Solve non-linear problem using LBFGS method. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">problem[in]</td><td>nonlinearSolverProblem object. </td></tr>
+    <tr><td class="paramname">checkpointFileName[in]</td><td>if string is non-empty, creates checkpoint file named checkpointFileName for every nonlinear iteration. If restart is set to true, checkpointFileName must match the name of the checkpoint file. Empty string will throw an error. </td></tr>
+    <tr><td class="paramname">restart[in]</td><td>boolean specifying whether this is a restart solve using the checkpoint file specified by checkpointFileName. </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>Return value indicating success or failure. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1non_linear_solver.html#a2e2d921bc700a699ba30165cf78d212a">dftfe::nonLinearSolver</a>.</p>
+
+</div>
+</div>
+<a id="a2c934cdf608b9ddb6be3a6cacc9c61bf" name="a2c934cdf608b9ddb6be3a6cacc9c61bf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2c934cdf608b9ddb6be3a6cacc9c61bf">&#9670;&#160;</a></span>updateHistory()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::LBFGSNonLinearSolver::updateHistory </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Update the stored history, damped LBFGS. </p>
+
+</div>
+</div>
+<a id="add50753c3cdc48bd5142d2130d1e109c" name="add50753c3cdc48bd5142d2130d1e109c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#add50753c3cdc48bd5142d2130d1e109c">&#9670;&#160;</a></span>updateSolution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::LBFGSNonLinearSolver::updateSolution </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>step</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Update solution x -&gt; x + step. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">step</td><td>update step vector. </td></tr>
+    <tr><td class="paramname">problem</td><td>nonlinearSolverProblem object.</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>bool true if valid update and false if increment bound exceeded </dd></dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a7a204d605305c382ddf991f97b992762" name="a7a204d605305c382ddf991f97b992762"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7a204d605305c382ddf991f97b992762">&#9670;&#160;</a></span>d_alpha</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::LBFGSNonLinearSolver::d_alpha</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for backtracking line search parameter. </p>
+
+</div>
+</div>
+<a id="ac5763a4074a9390bae5e8fd693c90d88" name="ac5763a4074a9390bae5e8fd693c90d88"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac5763a4074a9390bae5e8fd693c90d88">&#9670;&#160;</a></span>d_deltaGq</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::deque&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; dftfe::LBFGSNonLinearSolver::d_deltaGq</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for history. </p>
+
+</div>
+</div>
+<a id="ad25a41d776938c48eeafe49b4d7b8aad" name="ad25a41d776938c48eeafe49b4d7b8aad"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad25a41d776938c48eeafe49b4d7b8aad">&#9670;&#160;</a></span>d_deltaX</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::LBFGSNonLinearSolver::d_deltaX</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for the step taken in last BFGS step, step computed in the corrent BFGS step and the update vector computed in the current bfgs step. </p>
+
+</div>
+</div>
+<a id="ad5c7a1ec51f97c3164dc7f1ea7339142" name="ad5c7a1ec51f97c3164dc7f1ea7339142"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad5c7a1ec51f97c3164dc7f1ea7339142">&#9670;&#160;</a></span>d_deltaXNew</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::LBFGSNonLinearSolver::d_deltaXNew</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aef7b4034dff2b96fcfc83c015f51b833" name="aef7b4034dff2b96fcfc83c015f51b833"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef7b4034dff2b96fcfc83c015f51b833">&#9670;&#160;</a></span>d_deltaXq</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::deque&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; dftfe::LBFGSNonLinearSolver::d_deltaXq</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7c5d486398e0716ca74522b1816f5030" name="a7c5d486398e0716ca74522b1816f5030"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c5d486398e0716ca74522b1816f5030">&#9670;&#160;</a></span>d_gradient</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::LBFGSNonLinearSolver::d_gradient</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for the value and gradient of the nonlinear problem in the current bfgs step </p>
+
+</div>
+</div>
+<a id="a53ac5521d92033613d74fdbb05e5067b" name="a53ac5521d92033613d74fdbb05e5067b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a53ac5521d92033613d74fdbb05e5067b">&#9670;&#160;</a></span>d_gradientNew</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::LBFGSNonLinearSolver::d_gradientNew</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for the value and gradient of the nonlinear problem evaluated at the end of the current bfgs step </p>
+
+</div>
+</div>
+<a id="ad74170653511af8302966b8a157f443f" name="ad74170653511af8302966b8a157f443f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad74170653511af8302966b8a157f443f">&#9670;&#160;</a></span>d_isCurvatureOnlyLineSearchStoppingCondition</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::LBFGSNonLinearSolver::d_isCurvatureOnlyLineSearchStoppingCondition</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acc7dfc313f4fddb4d4dcf7d2f0588f43" name="acc7dfc313f4fddb4d4dcf7d2f0588f43"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acc7dfc313f4fddb4d4dcf7d2f0588f43">&#9670;&#160;</a></span>d_iter</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::LBFGSNonLinearSolver::d_iter</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for current bfgs iteration count. </p>
+
+</div>
+</div>
+<a id="abe1666323dc47f7572ae3aba1bc7529a" name="abe1666323dc47f7572ae3aba1bc7529a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe1666323dc47f7572ae3aba1bc7529a">&#9670;&#160;</a></span>d_maxNumPastSteps</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::LBFGSNonLinearSolver::d_maxNumPastSteps</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for the maximum number of past steps to be stored. </p>
+
+</div>
+</div>
+<a id="afce586958619c458c9ee1eaa1f6ca9b1" name="afce586958619c458c9ee1eaa1f6ca9b1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afce586958619c458c9ee1eaa1f6ca9b1">&#9670;&#160;</a></span>d_maxStepLength</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::LBFGSNonLinearSolver::d_maxStepLength</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for the maximum allowed step length. </p>
+
+</div>
+</div>
+<a id="ae9b00b28be777d9fffde48d9747f7dd3" name="ae9b00b28be777d9fffde48d9747f7dd3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae9b00b28be777d9fffde48d9747f7dd3">&#9670;&#160;</a></span>d_noHistory</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
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+        </tr>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div>
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+<a id="a68416410054d92217fb2cf5ddbdd2bea" name="a68416410054d92217fb2cf5ddbdd2bea"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a68416410054d92217fb2cf5ddbdd2bea">&#9670;&#160;</a></span>d_normDeltaXnew</h2>
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+<div class="memitem">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::LBFGSNonLinearSolver::d_normDeltaXnew</td>
+        </tr>
+      </table>
+  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<p>storage for inf norm of the update step. </p>
+
+</div>
+</div>
+<a id="aa6533d0ce835610dfc32d4ae1289d19f" name="aa6533d0ce835610dfc32d4ae1289d19f"></a>
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+        </tr>
+      </table>
+  </td>
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+<p>storage for number of unknowns to be solved for in the nonlinear problem. </p>
+
+</div>
+</div>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::LBFGSNonLinearSolver::d_numPastSteps</td>
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+<p>storage for the number of past steps currently stored. </p>
+
+</div>
+</div>
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+        </tr>
+      </table>
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+<p>storage for the preconditioner. </p>
+
+</div>
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#ad67dd840c2d267be02678357bd7b5d8a">&#9670;&#160;</a></span>d_stepAccepted</h2>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::LBFGSNonLinearSolver::d_stepAccepted</td>
+        </tr>
+      </table>
+  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<p>boolean parameter for step accepteance and Wolfe conditions. </p>
+
+</div>
+</div>
+<a id="a6535dfb4907295a2eb01f47c5f2adc5c" name="a6535dfb4907295a2eb01f47c5f2adc5c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6535dfb4907295a2eb01f47c5f2adc5c">&#9670;&#160;</a></span>d_updateVector</h2>
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+        </tr>
+      </table>
+  </td>
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+</div>
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+        </tr>
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+<p>flag for using the preconditioner </p>
+
+</div>
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+  </td>
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+        </tr>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_mixing_scheme.html">MixingScheme</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::MixingScheme Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a7fbd7a3ab7ed2b6386cbdf6656318beb">addMixingVariable</a>(const mixingVariable mixingVariableList, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;weightDotProducts, const bool performMPIReduce, const double mixingValue, const bool adaptMixingValue)</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a490a9e2d06eff41f5e79e590f9928d43">addVariableToInHist</a>(const mixingVariable mixingVariableName, const double *inputVariableToInHist, const unsigned int length)</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a7752db5a71fed915e2f0d723a4c40f17">addVariableToResidualHist</a>(const mixingVariable mixingVariableName, const double *inputVariableToResidualHist, const unsigned int length)</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a05f44fc9c96365483edf66f9546777c2">clearHistory</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#ad9e56f3e3f0003039168d2e624d42c44">computeAdaptiveAndersonMixingParameter</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a3e841e62f6e56306f5dd1cb3a1f53e72">computeAndersonMixingCoeff</a>(const std::vector&lt; mixingVariable &gt; mixingVariablesList)</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#abb845cb32f3c910b7677c5266625f3a9">computeMixingMatrices</a>(const std::deque&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;inHist, const std::deque&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;outHist, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;weightDotProducts, const bool isPerformMixing, const bool isMPIAllReduce, std::vector&lt; double &gt; &amp;A, std::vector&lt; double &gt; &amp;c)</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a0bde59882d9dedb7ac7caa8c851054b9">d_A</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a58cad338830dd0d0fa7e7bc661b28fd5">d_adaptiveMixingParameterDecAllIterations</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a72c895083084600e2d0784bfdac8ed35">d_adaptiveMixingParameterDecLastIteration</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a9aca75502df53d119957f82b608b0d7a">d_adaptiveMixingParameterIncAllIterations</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a243fbf95ac95da612f9f188e5a39eb13">d_adaptMixingParameter</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a1794164d4d93ce85f9c2544d23064e2b">d_anyMixingParameterAdaptive</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a5c68b8e34a2dc021dd36c7cc97881344">d_c</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a7942d39e0d5c1227a6011048f52e1c1a">d_cFinal</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a74a4db0b761489bd0630acc49e99bb50">d_mixingHistory</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#addea341a108cef5b018816a8c845acfa">d_mixingParameter</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a176e558e0e3988b4d94ca07dab57b8c1">d_mpi_comm_domain</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a3a329fb91bb3c26ea4cad2de7c3191f1">d_mpi_comm_parent</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#aa93f3a5ce7e3465503d21662452dc4a7">d_performMixing</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#ad9eeca363d6df6bd2c85e382a28c2ea5">d_performMPIReduce</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a7722d7caad1d5b90fd879597403e512c">d_variableHistoryIn</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a5efc0d1f8771e48f2338d49f416d24ad">d_variableHistoryResidual</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#acf93869d4448ce493da40cd052e1e38a">d_vectorDotProductWeights</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#af5503e990a53f6b303d21cecb004a3cc">d_verbosity</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a33e3e4d30549f45298088889341dab8e">lengthOfHistory</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#aea80fc781ba944e73a4be8c36f8ee55b">MixingScheme</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const unsigned int verbosity)</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a2cd7a278514a64b881634eb39132d13c">mixVariable</a>(const mixingVariable mixingVariableName, double *outputVariable, const unsigned int lenVar)</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a6d87d9658386c8bafcc0558218abcc37">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html#a366b186ea5c549d5b7fa8b8f8d03a942">popOldHistory</a>(unsigned int mixingHistory)</td><td class="entry"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_mixing_scheme.html">MixingScheme</a></li>  </ul>
+</div>
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+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1_mixing_scheme-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::MixingScheme Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="mixing_class_8h_source.html">mixingClass.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:aea80fc781ba944e73a4be8c36f8ee55b" id="r_aea80fc781ba944e73a4be8c36f8ee55b"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aea80fc781ba944e73a4be8c36f8ee55b">MixingScheme</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> verbosity)</td></tr>
+<tr class="separator:aea80fc781ba944e73a4be8c36f8ee55b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a33e3e4d30549f45298088889341dab8e" id="r_a33e3e4d30549f45298088889341dab8e"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a33e3e4d30549f45298088889341dab8e">lengthOfHistory</a> ()</td></tr>
+<tr class="separator:a33e3e4d30549f45298088889341dab8e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a3e841e62f6e56306f5dd1cb3a1f53e72" id="r_a3e841e62f6e56306f5dd1cb3a1f53e72"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3e841e62f6e56306f5dd1cb3a1f53e72">computeAndersonMixingCoeff</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mixingVariablesList</a>)</td></tr>
+<tr class="memdesc:a3e841e62f6e56306f5dd1cb3a1f53e72"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the mixing coefficients.  <br /></td></tr>
+<tr class="separator:a3e841e62f6e56306f5dd1cb3a1f53e72"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad9e56f3e3f0003039168d2e624d42c44" id="r_ad9e56f3e3f0003039168d2e624d42c44"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad9e56f3e3f0003039168d2e624d42c44">computeAdaptiveAndersonMixingParameter</a> ()</td></tr>
+<tr class="memdesc:ad9e56f3e3f0003039168d2e624d42c44"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes the adaptive mixing parameter.  <br /></td></tr>
+<tr class="separator:ad9e56f3e3f0003039168d2e624d42c44"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a366b186ea5c549d5b7fa8b8f8d03a942" id="r_a366b186ea5c549d5b7fa8b8f8d03a942"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a366b186ea5c549d5b7fa8b8f8d03a942">popOldHistory</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> mixingHistory)</td></tr>
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+<tr class="separator:a9aca75502df53d119957f82b608b0d7a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a74a4db0b761489bd0630acc49e99bb50" id="r_a74a4db0b761489bd0630acc49e99bb50"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a74a4db0b761489bd0630acc49e99bb50">d_mixingHistory</a></td></tr>
+<tr class="separator:a74a4db0b761489bd0630acc49e99bb50"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa93f3a5ce7e3465503d21662452dc4a7" id="r_aa93f3a5ce7e3465503d21662452dc4a7"><td class="memItemLeft" align="right" valign="top">std::map&lt; <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa93f3a5ce7e3465503d21662452dc4a7">d_performMixing</a></td></tr>
+<tr class="separator:aa93f3a5ce7e3465503d21662452dc4a7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af5503e990a53f6b303d21cecb004a3cc" id="r_af5503e990a53f6b303d21cecb004a3cc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af5503e990a53f6b303d21cecb004a3cc">d_verbosity</a></td></tr>
+<tr class="separator:af5503e990a53f6b303d21cecb004a3cc"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6d87d9658386c8bafcc0558218abcc37" id="r_a6d87d9658386c8bafcc0558218abcc37"><td class="memItemLeft" align="right" valign="top">dealii::ConditionalOStream&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6d87d9658386c8bafcc0558218abcc37">pcout</a></td></tr>
+<tr class="memdesc:a6d87d9658386c8bafcc0558218abcc37"><td class="mdescLeft">&#160;</td><td class="mdescRight">conditional stream object  <br /></td></tr>
+<tr class="separator:a6d87d9658386c8bafcc0558218abcc37"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF. </p>
+<dl class="section author"><dt>Author</dt><dd>Vishal Subramanian </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="aea80fc781ba944e73a4be8c36f8ee55b" name="aea80fc781ba944e73a4be8c36f8ee55b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aea80fc781ba944e73a4be8c36f8ee55b">&#9670;&#160;</a></span>MixingScheme()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::MixingScheme::MixingScheme </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>verbosity</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a7fbd7a3ab7ed2b6386cbdf6656318beb" name="a7fbd7a3ab7ed2b6386cbdf6656318beb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7fbd7a3ab7ed2b6386cbdf6656318beb">&#9670;&#160;</a></span>addMixingVariable()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::MixingScheme::addMixingVariable </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a></td>          <td class="paramname"><span class="paramname"><em>mixingVariableList</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>weightDotProducts</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>performMPIReduce</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>mixingValue</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>adaptMixingValue</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>This function is used to add the mixing variables and its corresponding JxW values For dependent variables which are not used in mixing, the weightDotProducts is set to a vector of size zero. Later the dependent variables can be mixed with the same mixing coefficients. </p>
+
+</div>
+</div>
+<a id="a490a9e2d06eff41f5e79e590f9928d43" name="a490a9e2d06eff41f5e79e590f9928d43"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a490a9e2d06eff41f5e79e590f9928d43">&#9670;&#160;</a></span>addVariableToInHist()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::MixingScheme::addVariableToInHist </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a></td>          <td class="paramname"><span class="paramname"><em>mixingVariableName</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>inputVariableToInHist</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>length</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Adds to the input history. </p>
+
+</div>
+</div>
+<a id="a7752db5a71fed915e2f0d723a4c40f17" name="a7752db5a71fed915e2f0d723a4c40f17"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7752db5a71fed915e2f0d723a4c40f17">&#9670;&#160;</a></span>addVariableToResidualHist()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::MixingScheme::addVariableToResidualHist </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a></td>          <td class="paramname"><span class="paramname"><em>mixingVariableName</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>inputVariableToResidualHist</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>length</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Adds to the residual history. </p>
+
+</div>
+</div>
+<a id="a05f44fc9c96365483edf66f9546777c2" name="a05f44fc9c96365483edf66f9546777c2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a05f44fc9c96365483edf66f9546777c2">&#9670;&#160;</a></span>clearHistory()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::MixingScheme::clearHistory </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Clears all the the history. </p>
+
+</div>
+</div>
+<a id="ad9e56f3e3f0003039168d2e624d42c44" name="ad9e56f3e3f0003039168d2e624d42c44"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad9e56f3e3f0003039168d2e624d42c44">&#9670;&#160;</a></span>computeAdaptiveAndersonMixingParameter()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::MixingScheme::computeAdaptiveAndersonMixingParameter </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes the adaptive mixing parameter. </p>
+
+</div>
+</div>
+<a id="a3e841e62f6e56306f5dd1cb3a1f53e72" name="a3e841e62f6e56306f5dd1cb3a1f53e72"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3e841e62f6e56306f5dd1cb3a1f53e72">&#9670;&#160;</a></span>computeAndersonMixingCoeff()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::MixingScheme::computeAndersonMixingCoeff </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>mixingVariablesList</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes the mixing coefficients. </p>
+
+</div>
+</div>
+<a id="abb845cb32f3c910b7677c5266625f3a9" name="abb845cb32f3c910b7677c5266625f3a9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abb845cb32f3c910b7677c5266625f3a9">&#9670;&#160;</a></span>computeMixingMatrices()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::MixingScheme::computeMixingMatrices </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::deque&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>inHist</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::deque&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outHist</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>weightDotProducts</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isPerformMixing</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isMPIAllReduce</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>c</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the matrix A and c vector that will be needed for anderson mixing. This function computes the A and c values for each variable which will be then added up in computeAndersonMixingCoeff() </p>
+
+</div>
+</div>
+<a id="a33e3e4d30549f45298088889341dab8e" name="a33e3e4d30549f45298088889341dab8e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a33e3e4d30549f45298088889341dab8e">&#9670;&#160;</a></span>lengthOfHistory()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::MixingScheme::lengthOfHistory </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2cd7a278514a64b881634eb39132d13c" name="a2cd7a278514a64b881634eb39132d13c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2cd7a278514a64b881634eb39132d13c">&#9670;&#160;</a></span>mixVariable()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::MixingScheme::mixVariable </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a></td>          <td class="paramname"><span class="paramname"><em>mixingVariableName</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>outputVariable</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lenVar</em></span>&#160;)</td>
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+      </table>
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+
+<p>Computes the input for the next iteration based on the anderson coefficients. </p>
+
+</div>
+</div>
+<a id="a366b186ea5c549d5b7fa8b8f8d03a942" name="a366b186ea5c549d5b7fa8b8f8d03a942"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a366b186ea5c549d5b7fa8b8f8d03a942">&#9670;&#160;</a></span>popOldHistory()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::MixingScheme::popOldHistory </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>mixingHistory</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Deletes the old history if the length exceeds max length of history. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a0bde59882d9dedb7ac7caa8c851054b9" name="a0bde59882d9dedb7ac7caa8c851054b9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0bde59882d9dedb7ac7caa8c851054b9">&#9670;&#160;</a></span>d_A</h2>
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+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::MixingScheme::d_A</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a58cad338830dd0d0fa7e7bc661b28fd5">&#9670;&#160;</a></span>d_adaptiveMixingParameterDecAllIterations</h2>
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+<div class="memitem">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::MixingScheme::d_adaptiveMixingParameterDecAllIterations</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div>
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+<div class="memitem">
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+<table class="mlabels">
+  <tr>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::MixingScheme::d_adaptiveMixingParameterDecLastIteration</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+
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+<div class="memproto">
+<table class="mlabels">
+  <tr>
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::MixingScheme::d_adaptiveMixingParameterIncAllIterations</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a243fbf95ac95da612f9f188e5a39eb13" name="a243fbf95ac95da612f9f188e5a39eb13"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a243fbf95ac95da612f9f188e5a39eb13">&#9670;&#160;</a></span>d_adaptMixingParameter</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&gt; dftfe::MixingScheme::d_adaptMixingParameter</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a1794164d4d93ce85f9c2544d23064e2b">&#9670;&#160;</a></span>d_anyMixingParameterAdaptive</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::MixingScheme::d_anyMixingParameterAdaptive</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a5c68b8e34a2dc021dd36c7cc97881344">&#9670;&#160;</a></span>d_c</h2>
+
+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::MixingScheme::d_c</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7942d39e0d5c1227a6011048f52e1c1a" name="a7942d39e0d5c1227a6011048f52e1c1a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7942d39e0d5c1227a6011048f52e1c1a">&#9670;&#160;</a></span>d_cFinal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::MixingScheme::d_cFinal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a74a4db0b761489bd0630acc49e99bb50">&#9670;&#160;</a></span>d_mixingHistory</h2>
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+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::MixingScheme::d_mixingHistory</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#addea341a108cef5b018816a8c845acfa">&#9670;&#160;</a></span>d_mixingParameter</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::MixingScheme::d_mixingParameter</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a176e558e0e3988b4d94ca07dab57b8c1">&#9670;&#160;</a></span>d_mpi_comm_domain</h2>
+
+<div class="memitem">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::MixingScheme::d_mpi_comm_domain</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a3a329fb91bb3c26ea4cad2de7c3191f1">&#9670;&#160;</a></span>d_mpi_comm_parent</h2>
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+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::MixingScheme::d_mpi_comm_parent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
+
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+<h2 class="memtitle"><span class="permalink"><a href="#aa93f3a5ce7e3465503d21662452dc4a7">&#9670;&#160;</a></span>d_performMixing</h2>
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+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&gt; dftfe::MixingScheme::d_performMixing</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#ad9eeca363d6df6bd2c85e382a28c2ea5">&#9670;&#160;</a></span>d_performMPIReduce</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&gt; dftfe::MixingScheme::d_performMPIReduce</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7722d7caad1d5b90fd879597403e512c" name="a7722d7caad1d5b90fd879597403e512c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7722d7caad1d5b90fd879597403e512c">&#9670;&#160;</a></span>d_variableHistoryIn</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt; <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>, std::deque&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; &gt; dftfe::MixingScheme::d_variableHistoryIn</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5efc0d1f8771e48f2338d49f416d24ad" name="a5efc0d1f8771e48f2338d49f416d24ad"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5efc0d1f8771e48f2338d49f416d24ad">&#9670;&#160;</a></span>d_variableHistoryResidual</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt; <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>, std::deque&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; &gt; dftfe::MixingScheme::d_variableHistoryResidual</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acf93869d4448ce493da40cd052e1e38a" name="acf93869d4448ce493da40cd052e1e38a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acf93869d4448ce493da40cd052e1e38a">&#9670;&#160;</a></span>d_vectorDotProductWeights</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt; <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; dftfe::MixingScheme::d_vectorDotProductWeights</td>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<a id="af5503e990a53f6b303d21cecb004a3cc" name="af5503e990a53f6b303d21cecb004a3cc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af5503e990a53f6b303d21cecb004a3cc">&#9670;&#160;</a></span>d_verbosity</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::MixingScheme::d_verbosity</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6d87d9658386c8bafcc0558218abcc37" name="a6d87d9658386c8bafcc0558218abcc37"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6d87d9658386c8bafcc0558218abcc37">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream dftfe::MixingScheme::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>conditional stream object </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="mixing_class_8h_source.html">mixingClass.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/classdftfe_1_1_process_grid-members.html b/classdftfe_1_1_process_grid-members.html
new file mode 100644
index 000000000..031e93146
--- /dev/null
+++ b/classdftfe_1_1_process_grid-members.html
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div class="SRStatus" id="NoMatches">No Matches</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_process_grid.html">ProcessGrid</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::ProcessGrid Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a36e29408bd08e1957900970d51306fe2">blacs_context</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a1091e8c7fbacd2a5c44a470826d17f83">dftfe::ScaLAPACKMatrix</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">friend</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#ac0f46f07c2de3b6564b8793d629e1bf3">get_process_grid_columns</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a070f58a1dd24772ba335fd6e0bf7116e">get_process_grid_rows</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a7e3e0a60c5cdb5af1f705fc5574ef707">get_this_process_column</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a0a402b73111bcf3639467bf70514143a">get_this_process_row</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a291c7432cd6a8b215a9ff18d8721f693">is_process_active</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a2aebe1774b1c600153ad689f0af7f23d">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#ac5e5714b57352fd0f5e03b0b10076c4f">mpi_communicator_inactive_with_root</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a774db762c206f5586db85011e9832826">mpi_process_is_active</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a33e5699c2cca8bb64d417b4960f6c2e4">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a2352a26d9d63e3e045c8706a6a7bcf3d">n_process_columns</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a49e1e092e3ebd0c81c65eb6c9c09ebd7">n_process_rows</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#ad69936ac27b59ff0da6e79ab82b8458d">ProcessGrid</a>(const MPI_Comm &amp;mpi_communicator, const unsigned int n_rows, const unsigned int n_columns)</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#ac9d06ef72e49506314f77ebd06ad2880">ProcessGrid</a>(const MPI_Comm &amp;mpi_communicator, const unsigned int n_rows_matrix, const unsigned int n_columns_matrix, const unsigned int row_block_size, const unsigned int column_block_size)</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a50c2fee674f7f9d7d9473d023b8158a4">ProcessGrid</a>(const MPI_Comm &amp;mpi_communicator, const std::pair&lt; unsigned int, unsigned int &gt; &amp;grid_dimensions)</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a525019deaeb398b8b9e954bad8a6eae6">send_to_inactive</a>(NumberType *value, const int count=1) const</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#af9a5841fc68f1977ce209095726d5e06">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a332830e158b698289d1ced6f97cb212f">this_process_column</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a3e1a43e08f7254b408e008fb39e0a352">this_process_row</a></td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html#a89ae9102265a4950855f93db673fef17">~ProcessGrid</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></td><td class="entry"></td></tr>
+</table></div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/classdftfe_1_1_process_grid.html b/classdftfe_1_1_process_grid.html
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+<title>DFT-FE: dftfe::ProcessGrid Class Reference</title>
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_process_grid.html">ProcessGrid</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="#friends">Friends</a> &#124;
+<a href="classdftfe_1_1_process_grid-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::ProcessGrid Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="process__grid_8h_source.html">process_grid.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ad69936ac27b59ff0da6e79ab82b8458d" id="r_ad69936ac27b59ff0da6e79ab82b8458d"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad69936ac27b59ff0da6e79ab82b8458d">ProcessGrid</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="#a2aebe1774b1c600153ad689f0af7f23d">mpi_communicator</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> n_rows, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> n_columns)</td></tr>
+<tr class="separator:ad69936ac27b59ff0da6e79ab82b8458d"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:ac9d06ef72e49506314f77ebd06ad2880"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a89ae9102265a4950855f93db673fef17" id="r_a89ae9102265a4950855f93db673fef17"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a89ae9102265a4950855f93db673fef17">~ProcessGrid</a> ()</td></tr>
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+Private Member Functions</h2></td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="friends" name="friends"></a>
+Friends</h2></td></tr>
+<tr class="memitem:a1091e8c7fbacd2a5c44a470826d17f83" id="r_a1091e8c7fbacd2a5c44a470826d17f83"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </td></tr>
+<tr class="memitem:a1091e8c7fbacd2a5c44a470826d17f83"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">class</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a1091e8c7fbacd2a5c44a470826d17f83">dftfe::ScaLAPACKMatrix</a></td></tr>
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+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>A class taking care of setting up a two-dimensional processor grid. For example an MPI communicator with 5 processes can be arranged into a 2x2 grid with the 5-th processor being inactive: </p><div class="fragment"><div class="line">     |   0     |   1</div>
+<div class="line">-----| ------- |-----</div>
+<div class="line">0    |   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">P0</a>    |  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">P1</a></div>
+<div class="line">     |         |</div>
+<div class="line">-----| ------- |-----</div>
+<div class="line">1    |   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">P2</a>    |  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">P3</a></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+</div><!-- fragment --><p>A shared pointer to this class is provided to ScaLAPACKMatrix matrices to perform block-cyclic distribution.</p>
+<p>Note that this class allows to setup a process grid which has fewer MPI cores than the total number of cores in the communicator.</p>
+<p>Currently the only place where one would use a ProcessGrid object is in connection with a ScaLAPACKMatrix object. </p>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ad69936ac27b59ff0da6e79ab82b8458d" name="ad69936ac27b59ff0da6e79ab82b8458d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad69936ac27b59ff0da6e79ab82b8458d">&#9670;&#160;</a></span>ProcessGrid() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::ProcessGrid::ProcessGrid </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n_rows</em>, </span></td>
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+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n_columns</em></span>&#160;)</td>
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+<p>Constructor for a process grid with <code>n_rows</code> and <code>n_columns</code> for a given <code>mpi_communicator</code>. The product of rows and columns should be less or equal to the total number of cores in the <code>mpi_communicator</code>. </p>
+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#ac9d06ef72e49506314f77ebd06ad2880">&#9670;&#160;</a></span>ProcessGrid() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
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+          <td class="memname">dftfe::ProcessGrid::ProcessGrid </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n_rows_matrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n_columns_matrix</em>, </span></td>
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+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>row_block_size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>column_block_size</em></span>&#160;)</td>
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+<p>$, where $M,N$ are the matrix dimension and $MB,NB$ are the block sizes and $Np$ is the number of processes in the <code>mpi_communicator</code>. This function then creates a 2D processor grid assuming the ratio between number of process row $p$ and columns $q$ to be equal the ratio between matrix dimensions $M$ and $N$.</p>
+<p>For example, a square matrix $640x640$ with the block size $32$ and the <code>mpi_communicator</code> with 11 cores will result in the $3x3$ process grid. </p>
+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a89ae9102265a4950855f93db673fef17">&#9670;&#160;</a></span>~ProcessGrid()</h2>
+
+<div class="memitem">
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+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::ProcessGrid::~ProcessGrid </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Destructor. </p>
+
+</div>
+</div>
+<a id="a50c2fee674f7f9d7d9473d023b8158a4" name="a50c2fee674f7f9d7d9473d023b8158a4"></a>
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+<div class="memitem">
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+  <tr>
+  <td class="mlabels-left">
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+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>grid_dimensions</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>A private constructor which takes grid dimensions as an <code>std::pair</code>. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="ac0f46f07c2de3b6564b8793d629e1bf3" name="ac0f46f07c2de3b6564b8793d629e1bf3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac0f46f07c2de3b6564b8793d629e1bf3">&#9670;&#160;</a></span>get_process_grid_columns()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::get_process_grid_columns </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Return the number of columns in the processes grid. </p>
+
+</div>
+</div>
+<a id="a070f58a1dd24772ba335fd6e0bf7116e" name="a070f58a1dd24772ba335fd6e0bf7116e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a070f58a1dd24772ba335fd6e0bf7116e">&#9670;&#160;</a></span>get_process_grid_rows()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::get_process_grid_rows </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Return the number of rows in the processes grid. </p>
+
+</div>
+</div>
+<a id="a7e3e0a60c5cdb5af1f705fc5574ef707" name="a7e3e0a60c5cdb5af1f705fc5574ef707"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7e3e0a60c5cdb5af1f705fc5574ef707">&#9670;&#160;</a></span>get_this_process_column()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::get_this_process_column </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Return column of this process in the process grid.</p>
+<p>It's negative for inactive processes. </p>
+
+</div>
+</div>
+<a id="a0a402b73111bcf3639467bf70514143a" name="a0a402b73111bcf3639467bf70514143a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0a402b73111bcf3639467bf70514143a">&#9670;&#160;</a></span>get_this_process_row()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::get_this_process_row </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Return row of this process in the process grid.</p>
+<p>It's negative for inactive processes. </p>
+
+</div>
+</div>
+<a id="a291c7432cd6a8b215a9ff18d8721f693" name="a291c7432cd6a8b215a9ff18d8721f693"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a291c7432cd6a8b215a9ff18d8721f693">&#9670;&#160;</a></span>is_process_active()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::ProcessGrid::is_process_active </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Return <code>true</code> if the process is active within the grid. </p>
+
+</div>
+</div>
+<a id="a525019deaeb398b8b9e954bad8a6eae6" name="a525019deaeb398b8b9e954bad8a6eae6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a525019deaeb398b8b9e954bad8a6eae6">&#9670;&#160;</a></span>send_to_inactive()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ProcessGrid::send_to_inactive </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *</td>          <td class="paramname"><span class="paramname"><em>value</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>count</em><span class="paramdefsep"> = </span><span class="paramdefval">1</span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Send <code>count</code> values stored consequently starting at <code>value</code> from the process with rank zero to processes which are not in the process grid. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Friends And Related Symbol Documentation</h2>
+<a id="a1091e8c7fbacd2a5c44a470826d17f83" name="a1091e8c7fbacd2a5c44a470826d17f83"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1091e8c7fbacd2a5c44a470826d17f83">&#9670;&#160;</a></span>dftfe::ScaLAPACKMatrix</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">friend</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">class</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">friend</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a36e29408bd08e1957900970d51306fe2" name="a36e29408bd08e1957900970d51306fe2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a36e29408bd08e1957900970d51306fe2">&#9670;&#160;</a></span>blacs_context</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::blacs_context</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>BLACS context. This is equivalent to MPI communicators and is used by ScaLAPACK. </p>
+
+</div>
+</div>
+<a id="a2aebe1774b1c600153ad689f0af7f23d" name="a2aebe1774b1c600153ad689f0af7f23d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2aebe1774b1c600153ad689f0af7f23d">&#9670;&#160;</a></span>mpi_communicator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::ProcessGrid::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>An MPI communicator with all processes (active and inactive). </p>
+
+</div>
+</div>
+<a id="ac5e5714b57352fd0f5e03b0b10076c4f" name="ac5e5714b57352fd0f5e03b0b10076c4f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac5e5714b57352fd0f5e03b0b10076c4f">&#9670;&#160;</a></span>mpi_communicator_inactive_with_root</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::ProcessGrid::mpi_communicator_inactive_with_root</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>An MPI communicator with inactive processes and the process with rank zero. </p>
+
+</div>
+</div>
+<a id="a774db762c206f5586db85011e9832826" name="a774db762c206f5586db85011e9832826"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a774db762c206f5586db85011e9832826">&#9670;&#160;</a></span>mpi_process_is_active</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::ProcessGrid::mpi_process_is_active</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>A flag which is true for processes within the 2D process grid. </p>
+
+</div>
+</div>
+<a id="a33e5699c2cca8bb64d417b4960f6c2e4" name="a33e5699c2cca8bb64d417b4960f6c2e4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a33e5699c2cca8bb64d417b4960f6c2e4">&#9670;&#160;</a></span>n_mpi_processes</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::n_mpi_processes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Total number of MPI processes. </p>
+
+</div>
+</div>
+<a id="a2352a26d9d63e3e045c8706a6a7bcf3d" name="a2352a26d9d63e3e045c8706a6a7bcf3d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2352a26d9d63e3e045c8706a6a7bcf3d">&#9670;&#160;</a></span>n_process_columns</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::n_process_columns</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of columns in the processes grid. </p>
+
+</div>
+</div>
+<a id="a49e1e092e3ebd0c81c65eb6c9c09ebd7" name="a49e1e092e3ebd0c81c65eb6c9c09ebd7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a49e1e092e3ebd0c81c65eb6c9c09ebd7">&#9670;&#160;</a></span>n_process_rows</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::n_process_rows</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of rows in the processes grid. </p>
+
+</div>
+</div>
+<a id="af9a5841fc68f1977ce209095726d5e06" name="af9a5841fc68f1977ce209095726d5e06"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af9a5841fc68f1977ce209095726d5e06">&#9670;&#160;</a></span>this_mpi_process</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Rank of this MPI process. </p>
+
+</div>
+</div>
+<a id="a332830e158b698289d1ced6f97cb212f" name="a332830e158b698289d1ced6f97cb212f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a332830e158b698289d1ced6f97cb212f">&#9670;&#160;</a></span>this_process_column</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::this_process_column</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Column of this process in the grid.</p>
+<p>It's negative for in-active processes. </p>
+
+</div>
+</div>
+<a id="a3e1a43e08f7254b408e008fb39e0a352" name="a3e1a43e08f7254b408e008fb39e0a352"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3e1a43e08f7254b408e008fb39e0a352">&#9670;&#160;</a></span>this_process_row</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ProcessGrid::this_process_row</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Row of this process in the grid.</p>
+<p>It's negative for in-active processes. </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="process__grid_8h_source.html">process_grid.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::ScaLAPACKMatrix&lt; NumberType &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a42d20c5ad908996be22d9bc6a452e5d4">add</a>(const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const NumberType a=0., const NumberType b=1., const bool transpose_B=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab16408c54c2082adfbca8c7a143f5028">column_block_size</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6e90313134e463ddf7374ee2023ba032">compute_cholesky_factorization</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8ce68e532d59d501135b8c49f0ad174f">compute_lu_factorization</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a46ffac5802f6c8aa4e4f8faf739b85f7">conjugate</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a04dd4e08159c26e5fae262f9ca8dc183">copy_conjugate_transposed</a>(const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b846add6ba88a8e9b1f1af7750e3a9c">copy_to</a>(ScaLAPACKMatrix&lt; NumberType &gt; &amp;dest) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab607c0944accd8bc9b549e43c57f695a">copy_transposed</a>(const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad1e8ef421c85085add7e872f8f909f64">descriptor</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af889f3eab21c47bee9dd4019a5db9c5a">eigenpairs_hermitian</a>(const bool compute_eigenvectors, const std::pair&lt; unsigned int, unsigned int &gt; &amp;index_limits=std::make_pair(dealii::numbers::invalid_unsigned_int, dealii::numbers::invalid_unsigned_int), const std::pair&lt; double, double &gt; &amp;value_limits=std::make_pair(std::numeric_limits&lt; double &gt;::quiet_NaN(), std::numeric_limits&lt; double &gt;::quiet_NaN()))</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aa81dd4d98eafdd4fe40db0b0133f2165">eigenpairs_hermitian_by_index</a>(const std::pair&lt; unsigned int, unsigned int &gt; &amp;index_limits, const bool compute_eigenvectors)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5599c27fc237ac7e69999ba6d7d913d9">eigenpairs_hermitian_by_index_MRRR</a>(const std::pair&lt; unsigned int, unsigned int &gt; &amp;index_limits, const bool compute_eigenvectors)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab4ae288a0acc2add361f98cfe8312aa8">eigenpairs_hermitian_MRRR</a>(const bool compute_eigenvectors, const std::pair&lt; unsigned int, unsigned int &gt; &amp;index_limits=std::make_pair(dealii::numbers::invalid_unsigned_int, dealii::numbers::invalid_unsigned_int), const std::pair&lt; double, double &gt; &amp;value_limits=std::make_pair(std::numeric_limits&lt; double &gt;::quiet_NaN(), std::numeric_limits&lt; double &gt;::quiet_NaN()))</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac3182cb7ef74187d6653acf1a0f631a5">first_process_column</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae97503a5c7979bb0dc1fb4255c261f4a">first_process_row</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6213590579de7473604c7b7fc7fb1dcc">get_property</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1b6277fcc0a927bb6bed309eaaef18cc">get_state</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a11af4d9095e63de77c07fbcf1b34f367">global_column</a>(const unsigned int loc_column) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab49c06fe686f8b2de01a1cec28a3afb2">global_row</a>(const unsigned int loc_row) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b6dd32bd3f44887d3833ee19fcc44bd">grid</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86e064ead5d748e9bfab51124535c735">invert</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2005c068c6ebfb84b9b96827e40675d6">ipiv</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a73b06a7b0b749dda371a610d5ef31b3b">iwork</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">mutable</span><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0b8c6ee8de8a5891548743f50325b48d">local_el</a>(const unsigned int loc_row, const unsigned int loc_column) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a112944e3abfbe79f60b311a170a60de9">local_el</a>(const unsigned int loc_row, const unsigned int loc_column)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a34aea7e92abd44b2a47142f2fa546671">local_m</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1022e93c172ae09f9f976f769435dc82">local_n</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a58e8a50bfee69f4bf767b41fd4621f52">m</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab9cde52bed9faa050dce904c96eebce0">mmult</a>(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a707a28c545abba69394929b0ff934fdd">mTmult</a>(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a245caef57db69751ecdebc120ff4b456">mult</a>(const NumberType b, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const NumberType c, ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const bool transpose_A=false, const bool transpose_B=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a69ba2bb657ecfddf57a777ef0b15ccab">mutex</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">mutable</span><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a41c494fd3964387d621a45c8f25e664d">n</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63d09a13a0bedeeb0e38abc743584d2c">n_columns</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6d39f988166252b4f4a3347ea9bb97e6">n_local_columns</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac2cb492c0c59c42dcc736ed44e51bd19">n_local_rows</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a45b24efb278a43b1696a379a2b332bab">n_rows</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">property</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1a08450144cb221e7ebaa5cf0ba1a02b">reinit</a>(const size_type n_rows, const size_type n_columns, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;process_grid, const size_type row_block_size=32, const size_type column_block_size=32, const dftfe::LAPACKSupport::Property property=dftfe::LAPACKSupport::Property::general)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1144c2f751a2e2d6245dcde85d9958d1">reinit</a>(const size_type size, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;process_grid, const size_type block_size=32, const dftfe::LAPACKSupport::Property property=dftfe::LAPACKSupport::Property::hermitian)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac49f03ec236b08f7670343cf072f912d">row_block_size</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a877a61dc7a8aa371b9f7655268cf4cd3">ScaLAPACKMatrix</a>(const size_type n_rows, const size_type n_columns, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;process_grid, const size_type row_block_size=32, const size_type column_block_size=32, const dftfe::LAPACKSupport::Property property=dftfe::LAPACKSupport::Property::general)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6025e77abed29ca914a56ae5e11f00e0">ScaLAPACKMatrix</a>(const size_type size, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;process_grid, const size_type block_size=32, const dftfe::LAPACKSupport::Property property=dftfe::LAPACKSupport::Property::hermitian)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aab1e407c313486935ec3721ab3a964f8">scale_columns</a>(const std::vector&lt; NumberType &gt; &amp;factors)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8bc3849a2ce63c21eff33ed6c31ce0b3">scale_columns_realfactors</a>(const std::vector&lt; double &gt; &amp;factors)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af2a0e3fdc8f1fd82872b936b8f411512">scale_rows</a>(const std::vector&lt; NumberType &gt; &amp;factors)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a9281a7b0cfbe3a779e09aa5312229488">scale_rows_realfactors</a>(const std::vector&lt; double &gt; &amp;factors)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5c7da23c4243e9ace668a66239039bed">set_property</a>(const dftfe::LAPACKSupport::Property property)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a92f0c297eb4bf18aabc413b2b698c5af">state</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac8bdfe5c541d0464e16ed95c56b00e0">submatrix_column</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8d0ce8a69e77fa11614929042bd3e276">submatrix_row</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6f9a582f73de96239b2ffa4ead2934cd">Tmmult</a>(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac663b0fe6a673b3fef08226fdd24d9b">TmTmult</a>(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad47f6241046a290b56afe3015f68d562">uplo</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a17d00924f0fcea84daf1de84d669654f">values</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a09defcc09c77964515a883863d4db5d2">work</a></td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"><span class="mlabel">mutable</span><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6b2ff1dc6410222c2fca0d20fe8ef983">zadd</a>(const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const NumberType a=0., const NumberType b=1., const bool conjugate_transpose_B=false)</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae3aeb1d84498e30020980c34e3612ea9">zCmCmult</a>(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63411b9232cad71c462c8fa9e057bd56">zCmmult</a>(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86f3f5e5913f82d3e303e55728179b90">zmCmult</a>(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2dce63d8bd4dccf4624d41350398107e">zmmult</a>(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a88d041424c4ab89f58557c1c92e167c0">zmult</a>(const NumberType b, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const NumberType c, ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const bool conjugate_transpose_A=false, const bool conjugate_transpose_B=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="entry"></td></tr>
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+<a href="#pub-types">Public Types</a> &#124;
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+  <div class="headertitle"><div class="title">dftfe::ScaLAPACKMatrix&lt; NumberType &gt; Class Template Reference</div></div>
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+
+<p>Scalapack wrapper adapted from dealii library and extended implementation to complex datatype.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="scalapack_wrapper_8h_source.html">scalapackWrapper.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-types" name="pub-types"></a>
+Public Types</h2></td></tr>
+<tr class="memitem:a4caf4c02adc2c4ab39026a39be6b243a" id="r_a4caf4c02adc2c4ab39026a39be6b243a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td></tr>
+<tr class="separator:a4caf4c02adc2c4ab39026a39be6b243a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
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+<tr class="separator:aac8bdfe5c541d0464e16ed95c56b00e0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a69ba2bb657ecfddf57a777ef0b15ccab" id="r_a69ba2bb657ecfddf57a777ef0b15ccab"><td class="memItemLeft" align="right" valign="top">dealii::Threads::Mutex&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a69ba2bb657ecfddf57a777ef0b15ccab">mutex</a></td></tr>
+<tr class="separator:a69ba2bb657ecfddf57a777ef0b15ccab"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><div class="compoundTemplParams">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>&gt;<br />
+class dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</div><p>Scalapack wrapper adapted from dealii library and extended implementation to complex datatype. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Member Typedef Documentation</h2>
+<a id="a4caf4c02adc2c4ab39026a39be6b243a" name="a4caf4c02adc2c4ab39026a39be6b243a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4caf4c02adc2c4ab39026a39be6b243a">&#9670;&#160;</a></span>size_type</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::size_type = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Declare the type for container size. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a877a61dc7a8aa371b9f7655268cf4cd3" name="a877a61dc7a8aa371b9f7655268cf4cd3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a877a61dc7a8aa371b9f7655268cf4cd3">&#9670;&#160;</a></span>ScaLAPACKMatrix() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::ScaLAPACKMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>n_rows</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>n_columns</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>process_grid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>row_block_size</em><span class="paramdefsep"> = </span><span class="paramdefval">32</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>column_block_size</em><span class="paramdefsep"> = </span><span class="paramdefval">32</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a></td>          <td class="paramname"><span class="paramname"><em>property</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">dftfe::LAPACKSupport::Property::general</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Constructor for a rectangular matrix with <code>n_rows</code> and <code>n_cols</code> and distributed using the grid <code>process_grid</code>.</p>
+<p>The parameters <code>row_block_size</code> and <code>column_block_size</code> are the block sizes used for the block-cyclic distribution of the matrix. In general, it is recommended to use powers of $2$, e.g. $16,32,64, \dots$. </p>
+
+</div>
+</div>
+<a id="a6025e77abed29ca914a56ae5e11f00e0" name="a6025e77abed29ca914a56ae5e11f00e0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6025e77abed29ca914a56ae5e11f00e0">&#9670;&#160;</a></span>ScaLAPACKMatrix() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::ScaLAPACKMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>process_grid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>block_size</em><span class="paramdefsep"> = </span><span class="paramdefval">32</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a></td>          <td class="paramname"><span class="paramname"><em>property</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">dftfe::LAPACKSupport::Property::hermitian</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Constructor for a square matrix of size <code>size</code>, and distributed using the process grid in <code>process_grid</code>.</p>
+<p>The parameter <code>block_size</code> is used for the block-cyclic distribution of the matrix. An identical block size is used for the rows and columns of the matrix. In general, it is recommended to use powers of $2$, e.g. $16,32,64, \dots$. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a42d20c5ad908996be22d9bc6a452e5d4" name="a42d20c5ad908996be22d9bc6a452e5d4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a42d20c5ad908996be22d9bc6a452e5d4">&#9670;&#160;</a></span>add()</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::add </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></td>          <td class="paramname"><span class="paramname"><em>a</em><span class="paramdefsep"> = </span><span class="paramdefval">0.</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></td>          <td class="paramname"><span class="paramname"><em>b</em><span class="paramdefsep"> = </span><span class="paramdefval">1.</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>transpose_B</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>The operations based on the input parameter <code>transpose_B</code> and the alignment conditions are summarized in the following table:</p>
+<table class="markdownTable">
+<tr class="markdownTableHead">
+<th class="markdownTableHeadCenter">transpose_B   </th><th class="markdownTableHeadCenter">Block Sizes   </th><th class="markdownTableHeadCenter">Operation    </th></tr>
+<tr class="markdownTableRowOdd">
+<td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">$MB_A=MB_B$ <br  />
+ $NB_A=NB_B$   </td><td class="markdownTableBodyCenter">$\mathbf{A} = a \mathbf{A} + b \mathbf{B}$    </td></tr>
+<tr class="markdownTableRowEven">
+<td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">$MB_A=NB_B$ <br  />
+ $NB_A=MB_B$   </td><td class="markdownTableBodyCenter">$\mathbf{A} = a \mathbf{A} + b \mathbf{B}^T$   </td></tr>
+</table>
+<p>The matrices $\mathbf{A}$ and $\mathbf{B}$ must have the same process grid. </p>
+
+</div>
+</div>
+<a id="a6e90313134e463ddf7374ee2023ba032" name="a6e90313134e463ddf7374ee2023ba032"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6e90313134e463ddf7374ee2023ba032">&#9670;&#160;</a></span>compute_cholesky_factorization()</h2>
+
+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::compute_cholesky_factorization </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute the Cholesky factorization of the matrix using ScaLAPACK function <code>pXpotrf</code>. The result of the factorization is stored in this object. </p>
+
+</div>
+</div>
+<a id="a8ce68e532d59d501135b8c49f0ad174f" name="a8ce68e532d59d501135b8c49f0ad174f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8ce68e532d59d501135b8c49f0ad174f">&#9670;&#160;</a></span>compute_lu_factorization()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::compute_lu_factorization </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute the LU factorization of the matrix using ScaLAPACK function <code>pXgetrf</code> and partial pivoting with row interchanges. The result of the factorization is stored in this object. </p>
+
+</div>
+</div>
+<a id="a46ffac5802f6c8aa4e4f8faf739b85f7" name="a46ffac5802f6c8aa4e4f8faf739b85f7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a46ffac5802f6c8aa4e4f8faf739b85f7">&#9670;&#160;</a></span>conjugate()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::conjugate </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Complex conjugate. </p>
+
+</div>
+</div>
+<a id="a04dd4e08159c26e5fae262f9ca8dc183" name="a04dd4e08159c26e5fae262f9ca8dc183"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a04dd4e08159c26e5fae262f9ca8dc183">&#9670;&#160;</a></span>copy_conjugate_transposed()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::copy_conjugate_transposed </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Transposing assignment: $\mathbf{A} = \mathbf{B}^C$</p>
+<p>The matrices $\mathbf{A}$ and $\mathbf{B}$ must have the same process grid.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=NB_B$ and $NB_A=MB_B$. </p>
+
+</div>
+</div>
+<a id="a2b846add6ba88a8e9b1f1af7750e3a9c" name="a2b846add6ba88a8e9b1f1af7750e3a9c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2b846add6ba88a8e9b1f1af7750e3a9c">&#9670;&#160;</a></span>copy_to()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::copy_to </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dest</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Copy the contents of the distributed matrix into a differently distributed matrix <code>dest</code>. The function also works for matrices with different process grids or block-cyclic distributions. </p>
+
+</div>
+</div>
+<a id="ab607c0944accd8bc9b549e43c57f695a" name="ab607c0944accd8bc9b549e43c57f695a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab607c0944accd8bc9b549e43c57f695a">&#9670;&#160;</a></span>copy_transposed()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::copy_transposed </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Transposing assignment: $\mathbf{A} = \mathbf{B}^T$</p>
+<p>The matrices $\mathbf{A}$ and $\mathbf{B}$ must have the same process grid.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=NB_B$ and $NB_A=MB_B$. </p>
+
+</div>
+</div>
+<a id="af889f3eab21c47bee9dd4019a5db9c5a" name="af889f3eab21c47bee9dd4019a5db9c5a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af889f3eab21c47bee9dd4019a5db9c5a">&#9670;&#160;</a></span>eigenpairs_hermitian()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::eigenpairs_hermitian </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>compute_eigenvectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>index_limits</em><span class="paramdefsep"> = </span><span class="paramdefval">std::make_pair(dealii::numbers::invalid_unsigned_int,&#160;dealii::numbers::invalid_unsigned_int)</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>value_limits</em><span class="paramdefsep"> = </span><span class="paramdefval">std::make_pair(std::numeric_limits&lt;&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;&gt;::quiet_NaN(),&#160;std::numeric_limits&lt;&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;&gt;::quiet_NaN())</span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Computing selected eigenvalues and, optionally, the eigenvectors. The eigenvalues/eigenvectors are selected by either prescribing a range of indices <code>index_limits</code> or a range of values <code>value_limits</code> for the eigenvalues. The function will throw an exception if both ranges are prescribed (meaning that both ranges differ from the default value) as this ambiguity is prohibited. If successful, the computed eigenvalues are arranged in ascending order. The eigenvectors are stored in the columns of the matrix, thereby overwriting the original content of the matrix. </p>
+
+</div>
+</div>
+<a id="aa81dd4d98eafdd4fe40db0b0133f2165" name="aa81dd4d98eafdd4fe40db0b0133f2165"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa81dd4d98eafdd4fe40db0b0133f2165">&#9670;&#160;</a></span>eigenpairs_hermitian_by_index()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::eigenpairs_hermitian_by_index </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>index_limits</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>compute_eigenvectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Computing selected eigenvalues and, optionally, the eigenvectors of the real hermitian matrix $\mathbf{A} \in \mathbb{R}^{M \times M}$.</p>
+<p>The eigenvalues/eigenvectors are selected by prescribing a range of indices <code>index_limits</code>.</p>
+<p>If successful, the computed eigenvalues are arranged in ascending order. The eigenvectors are stored in the columns of the matrix, thereby overwriting the original content of the matrix.</p>
+<p>If all eigenvalues/eigenvectors have to be computed, pass the closed interval $ \left[ 0, M-1 \right] $ in <code>index_limits</code>.</p>
+<p>Pass the closed interval $ \left[ M-r, M-1 \right] $ if the $r$ largest eigenvalues/eigenvectors are desired. </p>
+
+</div>
+</div>
+<a id="a5599c27fc237ac7e69999ba6d7d913d9" name="a5599c27fc237ac7e69999ba6d7d913d9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5599c27fc237ac7e69999ba6d7d913d9">&#9670;&#160;</a></span>eigenpairs_hermitian_by_index_MRRR()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::eigenpairs_hermitian_by_index_MRRR </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>index_limits</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>compute_eigenvectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Computing selected eigenvalues and, optionally, the eigenvectors of the real hermitian matrix $\mathbf{A} \in \mathbb{R}^{M \times M}$ using the MRRR algorithm.</p>
+<p>The eigenvalues/eigenvectors are selected by prescribing a range of indices <code>index_limits</code>.</p>
+<p>If successful, the computed eigenvalues are arranged in ascending order. The eigenvectors are stored in the columns of the matrix, thereby overwriting the original content of the matrix.</p>
+<p>If all eigenvalues/eigenvectors have to be computed, pass the closed interval $ \left[ 0, M-1 \right] $ in <code>index_limits</code>.</p>
+<p>Pass the closed interval $ \left[ M-r, M-1 \right] $ if the $r$ largest eigenvalues/eigenvectors are desired. </p>
+
+</div>
+</div>
+<a id="ab4ae288a0acc2add361f98cfe8312aa8" name="ab4ae288a0acc2add361f98cfe8312aa8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab4ae288a0acc2add361f98cfe8312aa8">&#9670;&#160;</a></span>eigenpairs_hermitian_MRRR()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::eigenpairs_hermitian_MRRR </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>compute_eigenvectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>index_limits</em><span class="paramdefsep"> = </span><span class="paramdefval">std::make_pair(dealii::numbers::invalid_unsigned_int,&#160;dealii::numbers::invalid_unsigned_int)</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>value_limits</em><span class="paramdefsep"> = </span><span class="paramdefval">std::make_pair(std::numeric_limits&lt;&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;&gt;::quiet_NaN(),&#160;std::numeric_limits&lt;&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;&gt;::quiet_NaN())</span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Computing selected eigenvalues and, optionally, the eigenvectors of the real hermitian matrix $\mathbf{A} \in \mathbb{R}^{M \times M}$ using the MRRR algorithm. The eigenvalues/eigenvectors are selected by either prescribing a range of indices <code>index_limits</code> or a range of values <code>value_limits</code> for the eigenvalues. The function will throw an exception if both ranges are prescribed (meaning that both ranges differ from the default value) as this ambiguity is prohibited.</p>
+<p>By calling this function the original content of the matrix will be overwritten. If requested, the eigenvectors are stored in the columns of the matrix. Also in the case that just the eigenvalues are required, the content of the matrix will be overwritten.</p>
+<p>If successful, the computed eigenvalues are arranged in ascending order.</p>
+<dl class="section note"><dt>Note</dt><dd>Due to a bug in Netlib-ScaLAPACK, either all or no eigenvectors can be computed. Therefore, the input <code>index_limits</code> has to be set accordingly. Using Intel-MKL this restriction is not required. </dd></dl>
+
+</div>
+</div>
+<a id="a6213590579de7473604c7b7fc7fb1dcc" name="a6213590579de7473604c7b7fc7fb1dcc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6213590579de7473604c7b7fc7fb1dcc">&#9670;&#160;</a></span>get_property()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::get_property </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Return current <code>property</code> of this matrix </p>
+
+</div>
+</div>
+<a id="a1b6277fcc0a927bb6bed309eaaef18cc" name="a1b6277fcc0a927bb6bed309eaaef18cc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1b6277fcc0a927bb6bed309eaaef18cc">&#9670;&#160;</a></span>get_state()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">dftfe::LAPACKSupport::State</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::get_state </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Return current <code>state</code> of this matrix </p>
+
+</div>
+</div>
+<a id="a11af4d9095e63de77c07fbcf1b34f367" name="a11af4d9095e63de77c07fbcf1b34f367"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a11af4d9095e63de77c07fbcf1b34f367">&#9670;&#160;</a></span>global_column()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::global_column </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>loc_column</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Return the global column number for the given local column <code>loc_column</code>. </p>
+
+</div>
+</div>
+<a id="ab49c06fe686f8b2de01a1cec28a3afb2" name="ab49c06fe686f8b2de01a1cec28a3afb2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab49c06fe686f8b2de01a1cec28a3afb2">&#9670;&#160;</a></span>global_row()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::global_row </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>loc_row</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Return the global row number for the given local row <code>loc_row</code> . </p>
+
+</div>
+</div>
+<a id="a86e064ead5d748e9bfab51124535c735" name="a86e064ead5d748e9bfab51124535c735"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a86e064ead5d748e9bfab51124535c735">&#9670;&#160;</a></span>invert()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::invert </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Invert the matrix by first computing a Cholesky for hermitian matrices or a LU factorization for general matrices and then building the actual inverse using <code>pXpotri</code> or <code>pXgetri</code>. If the matrix is triangular, the LU factorization step is skipped, and <code>pXtrtri</code> is used directly.</p>
+<p>If a Cholesky or LU factorization has been applied previously, <code>pXpotri</code> or <code>pXgetri</code> are called directly.</p>
+<p>The inverse is stored in this object. </p>
+
+</div>
+</div>
+<a id="a112944e3abfbe79f60b311a170a60de9" name="a112944e3abfbe79f60b311a170a60de9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a112944e3abfbe79f60b311a170a60de9">&#9670;&#160;</a></span>local_el() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &amp; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::local_el </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>loc_row</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>loc_column</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Write access to local element. </p>
+
+</div>
+</div>
+<a id="a0b8c6ee8de8a5891548743f50325b48d" name="a0b8c6ee8de8a5891548743f50325b48d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0b8c6ee8de8a5891548743f50325b48d">&#9670;&#160;</a></span>local_el() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::local_el </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>loc_row</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>loc_column</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Read access to local element. </p>
+
+</div>
+</div>
+<a id="a34aea7e92abd44b2a47142f2fa546671" name="a34aea7e92abd44b2a47142f2fa546671"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a34aea7e92abd44b2a47142f2fa546671">&#9670;&#160;</a></span>local_m()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::local_m </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Number of local rows on this MPI processes. </p>
+
+</div>
+</div>
+<a id="a1022e93c172ae09f9f976f769435dc82" name="a1022e93c172ae09f9f976f769435dc82"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1022e93c172ae09f9f976f769435dc82">&#9670;&#160;</a></span>local_n()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::local_n </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Number of local columns on this MPI process. </p>
+
+</div>
+</div>
+<a id="a58e8a50bfee69f4bf767b41fd4621f52" name="a58e8a50bfee69f4bf767b41fd4621f52"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a58e8a50bfee69f4bf767b41fd4621f52">&#9670;&#160;</a></span>m()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::m </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of rows of the $M \times N$ matrix. </p>
+
+</div>
+</div>
+<a id="ab9cde52bed9faa050dce904c96eebce0" name="ab9cde52bed9faa050dce904c96eebce0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab9cde52bed9faa050dce904c96eebce0">&#9670;&#160;</a></span>mmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::mmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>adding</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication.</p>
+<p>The optional parameter <code>adding</code> determines whether the result is stored in $\mathbf{C}$ or added to $\mathbf{C}$.</p>
+<p>if (<code>adding</code>) $\mathbf{C} = \mathbf{C} + \mathbf{A} \cdot \mathbf{B}$</p>
+<p>else $\mathbf{C} = \mathbf{A} \cdot \mathbf{B}$</p>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=MB_C$, $NB_A=MB_B$ and $NB_B=NB_C$. </p>
+
+</div>
+</div>
+<a id="a707a28c545abba69394929b0ff934fdd" name="a707a28c545abba69394929b0ff934fdd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a707a28c545abba69394929b0ff934fdd">&#9670;&#160;</a></span>mTmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::mTmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>adding</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication using the transpose of $\mathbf{B}$.</p>
+<p>The optional parameter <code>adding</code> determines whether the result is stored in $\mathbf{C}$ or added to $\mathbf{C}$.</p>
+<p>if (<code>adding</code>) $\mathbf{C} = \mathbf{C} + \mathbf{A} \cdot \mathbf{B}^T$</p>
+<p>else $\mathbf{C} = \mathbf{A} \cdot \mathbf{B}^T$</p>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=MB_C$, $NB_A=NB_B$ and $MB_B=NB_C$. </p>
+
+</div>
+</div>
+<a id="a245caef57db69751ecdebc120ff4b456" name="a245caef57db69751ecdebc120ff4b456"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a245caef57db69751ecdebc120ff4b456">&#9670;&#160;</a></span>mult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::mult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></td>          <td class="paramname"><span class="paramname"><em>b</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></td>          <td class="paramname"><span class="paramname"><em>c</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>transpose_A</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>transpose_B</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication:</p>
+<p>The operations based on the input parameters and the alignment conditions are summarized in the following table:</p>
+<table class="markdownTable">
+<tr class="markdownTableHead">
+<th class="markdownTableHeadCenter">transpose_A   </th><th class="markdownTableHeadCenter">transpose_B   </th><th class="markdownTableHeadCenter">Block Sizes   </th><th class="markdownTableHeadCenter">Operation    </th></tr>
+<tr class="markdownTableRowOdd">
+<td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">$MB_A=MB_C$ <br  />
+ $NB_A=MB_B$ <br  />
+ $NB_B=NB_C$   </td><td class="markdownTableBodyCenter">$\mathbf{C} = b \mathbf{A} \cdot \mathbf{B} + c \mathbf{C}$    </td></tr>
+<tr class="markdownTableRowEven">
+<td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">$MB_A=MB_C$ <br  />
+ $NB_A=NB_B$ <br  />
+ $MB_B=NB_C$   </td><td class="markdownTableBodyCenter">$\mathbf{C} = b \mathbf{A} \cdot \mathbf{B}^T + c \mathbf{C}$    </td></tr>
+<tr class="markdownTableRowOdd">
+<td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">$MB_A=MB_B$ <br  />
+ $NB_A=MB_C$ <br  />
+ $NB_B=NB_C$   </td><td class="markdownTableBodyCenter">$\mathbf{C} = b \mathbf{A}^T \cdot \mathbf{B} + c \mathbf{C}$    </td></tr>
+<tr class="markdownTableRowEven">
+<td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">$MB_A=NB_B$ <br  />
+ $NB_A=MB_C$ <br  />
+ $MB_B=NB_C$   </td><td class="markdownTableBodyCenter">$\mathbf{C} = b \mathbf{A}^T \cdot \mathbf{B}^T + c \mathbf{C}$   </td></tr>
+</table>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The matrices $\mathbf{A}$, $\mathbf{B}$ and $\mathbf{C}$ must have the same process grid. </p>
+
+</div>
+</div>
+<a id="a41c494fd3964387d621a45c8f25e664d" name="a41c494fd3964387d621a45c8f25e664d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a41c494fd3964387d621a45c8f25e664d">&#9670;&#160;</a></span>n()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::n </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of columns of the $M \times N$ matrix. </p>
+
+</div>
+</div>
+<a id="a1a08450144cb221e7ebaa5cf0ba1a02b" name="a1a08450144cb221e7ebaa5cf0ba1a02b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1a08450144cb221e7ebaa5cf0ba1a02b">&#9670;&#160;</a></span>reinit() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::reinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>n_rows</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>n_columns</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>process_grid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>row_block_size</em><span class="paramdefsep"> = </span><span class="paramdefval">32</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>column_block_size</em><span class="paramdefsep"> = </span><span class="paramdefval">32</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a></td>          <td class="paramname"><span class="paramname"><em>property</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">dftfe::LAPACKSupport::Property::general</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Initialize the rectangular matrix with <code>n_rows</code> and <code>n_cols</code> and distributed using the grid <code>process_grid</code>.</p>
+<p>The parameters <code>row_block_size</code> and <code>column_block_size</code> are the block sizes used for the block-cyclic distribution of the matrix. In general, it is recommended to use powers of $2$, e.g. $16,32,64, \dots$. </p>
+
+</div>
+</div>
+<a id="a1144c2f751a2e2d6245dcde85d9958d1" name="a1144c2f751a2e2d6245dcde85d9958d1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1144c2f751a2e2d6245dcde85d9958d1">&#9670;&#160;</a></span>reinit() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::reinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>process_grid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a4caf4c02adc2c4ab39026a39be6b243a">size_type</a></td>          <td class="paramname"><span class="paramname"><em>block_size</em><span class="paramdefsep"> = </span><span class="paramdefval">32</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a></td>          <td class="paramname"><span class="paramname"><em>property</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">dftfe::LAPACKSupport::Property::hermitian</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Initialize the square matrix of size <code>size</code> and distributed using the grid <code>process_grid</code>.</p>
+<p>The parameter <code>block_size</code> is used for the block-cyclic distribution of the matrix. An identical block size is used for the rows and columns of the matrix. In general, it is recommended to use powers of $2$, e.g. $16,32,64, \dots$. </p>
+
+</div>
+</div>
+<a id="aab1e407c313486935ec3721ab3a964f8" name="aab1e407c313486935ec3721ab3a964f8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aab1e407c313486935ec3721ab3a964f8">&#9670;&#160;</a></span>scale_columns()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::scale_columns </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>factors</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Scale the columns of the distributed matrix by the scalars provided in the array <code>factors</code>.</p>
+<p>The array <code>factors</code> must have as many entries as the matrix columns.</p>
+<p>Copies of <code>factors</code> have to be available on all processes of the underlying MPI communicator. </p>
+
+</div>
+</div>
+<a id="a8bc3849a2ce63c21eff33ed6c31ce0b3" name="a8bc3849a2ce63c21eff33ed6c31ce0b3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8bc3849a2ce63c21eff33ed6c31ce0b3">&#9670;&#160;</a></span>scale_columns_realfactors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::scale_columns_realfactors </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>factors</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Scale the columns of the distributed matrix by the scalars provided in the array <code>factors</code>.</p>
+<p>The array <code>factors</code> must have as many entries as the matrix columns.</p>
+<p>Copies of <code>factors</code> have to be available on all processes of the underlying MPI communicator. </p>
+
+</div>
+</div>
+<a id="af2a0e3fdc8f1fd82872b936b8f411512" name="af2a0e3fdc8f1fd82872b936b8f411512"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af2a0e3fdc8f1fd82872b936b8f411512">&#9670;&#160;</a></span>scale_rows()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::scale_rows </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>factors</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Scale the rows of the distributed matrix by the scalars provided in the array <code>factors</code>.</p>
+<p>The array <code>factors</code> must have as many entries as the matrix rows.</p>
+<p>Copies of <code>factors</code> have to be available on all processes of the underlying MPI communicator. </p>
+
+</div>
+</div>
+<a id="a9281a7b0cfbe3a779e09aa5312229488" name="a9281a7b0cfbe3a779e09aa5312229488"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9281a7b0cfbe3a779e09aa5312229488">&#9670;&#160;</a></span>scale_rows_realfactors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::scale_rows_realfactors </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>factors</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Scale the rows of the distributed matrix by the scalars provided in the array <code>factors</code>.</p>
+<p>The array <code>factors</code> must have as many entries as the matrix rows.</p>
+<p>Copies of <code>factors</code> have to be available on all processes of the underlying MPI communicator. </p>
+
+</div>
+</div>
+<a id="a5c7da23c4243e9ace668a66239039bed" name="a5c7da23c4243e9ace668a66239039bed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5c7da23c4243e9ace668a66239039bed">&#9670;&#160;</a></span>set_property()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::set_property </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a></td>          <td class="paramname"><span class="paramname"><em>property</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Assign <code>property</code> to this matrix. </p>
+
+</div>
+</div>
+<a id="a6f9a582f73de96239b2ffa4ead2934cd" name="a6f9a582f73de96239b2ffa4ead2934cd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6f9a582f73de96239b2ffa4ead2934cd">&#9670;&#160;</a></span>Tmmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::Tmmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>adding</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication using transpose of $\mathbf{A}$.</p>
+<p>The optional parameter <code>adding</code> determines whether the result is stored in $\mathbf{C}$ or added to $\mathbf{C}$.</p>
+<p>if (<code>adding</code>) $\mathbf{C} = \mathbf{C} + \mathbf{A}^T \cdot \mathbf{B}$</p>
+<p>else $\mathbf{C} = \mathbf{A}^T \cdot \mathbf{B}$</p>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=MB_B$, $NB_A=MB_C$ and $NB_B=NB_C$. </p>
+
+</div>
+</div>
+<a id="aac663b0fe6a673b3fef08226fdd24d9b" name="aac663b0fe6a673b3fef08226fdd24d9b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac663b0fe6a673b3fef08226fdd24d9b">&#9670;&#160;</a></span>TmTmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::TmTmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>adding</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication using transpose of $\mathbf{A}$ and $\mathbf{B}$.</p>
+<p>The optional parameter <code>adding</code> determines whether the result is stored in $\mathbf{C}$ or added to $\mathbf{C}$.</p>
+<p>if (<code>adding</code>) $\mathbf{C} = \mathbf{C} + \mathbf{A}^T \cdot \mathbf{B}^T$</p>
+<p>else $\mathbf{C} = \mathbf{A}^T \cdot \mathbf{B}^T$</p>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=NB_B$, $NB_A=MB_C$ and $MB_B=NB_C$. </p>
+
+</div>
+</div>
+<a id="a6b2ff1dc6410222c2fca0d20fe8ef983" name="a6b2ff1dc6410222c2fca0d20fe8ef983"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b2ff1dc6410222c2fca0d20fe8ef983">&#9670;&#160;</a></span>zadd()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::zadd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></td>          <td class="paramname"><span class="paramname"><em>a</em><span class="paramdefsep"> = </span><span class="paramdefval">0.</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></td>          <td class="paramname"><span class="paramname"><em>b</em><span class="paramdefsep"> = </span><span class="paramdefval">1.</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>conjugate_transpose_B</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>The operations based on the input parameter <code>conjugate_transpose_B</code> and the alignment conditions are summarized in the following table:</p>
+<table class="markdownTable">
+<tr class="markdownTableHead">
+<th class="markdownTableHeadCenter">transpose_B   </th><th class="markdownTableHeadCenter">Block Sizes   </th><th class="markdownTableHeadCenter">Operation    </th></tr>
+<tr class="markdownTableRowOdd">
+<td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">$MB_A=MB_B$ <br  />
+ $NB_A=NB_B$   </td><td class="markdownTableBodyCenter">$\mathbf{A} = a \mathbf{A} + b \mathbf{B}$    </td></tr>
+<tr class="markdownTableRowEven">
+<td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">$MB_A=NB_B$ <br  />
+ $NB_A=MB_B$   </td><td class="markdownTableBodyCenter">$\mathbf{A} = a \mathbf{A} + b \mathbf{B}^C$   </td></tr>
+</table>
+<p>The matrices $\mathbf{A}$ and $\mathbf{B}$ must have the same process grid. </p>
+
+</div>
+</div>
+<a id="ae3aeb1d84498e30020980c34e3612ea9" name="ae3aeb1d84498e30020980c34e3612ea9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae3aeb1d84498e30020980c34e3612ea9">&#9670;&#160;</a></span>zCmCmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::zCmCmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>adding</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication using conjugate transpose of $\mathbf{A}$ and $\mathbf{B}$.</p>
+<p>The optional parameter <code>adding</code> determines whether the result is stored in $\mathbf{C}$ or added to $\mathbf{C}$.</p>
+<p>if (<code>adding</code>) $\mathbf{C} = \mathbf{C} + \mathbf{A}^C \cdot \mathbf{B}^T$</p>
+<p>else $\mathbf{C} = \mathbf{A}^C \cdot \mathbf{B}^C$</p>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=NB_B$, $NB_A=MB_C$ and $MB_B=NB_C$. </p>
+
+</div>
+</div>
+<a id="a63411b9232cad71c462c8fa9e057bd56" name="a63411b9232cad71c462c8fa9e057bd56"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a63411b9232cad71c462c8fa9e057bd56">&#9670;&#160;</a></span>zCmmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::zCmmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>adding</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication using conjugate transpose of $\mathbf{A}$.</p>
+<p>The optional parameter <code>adding</code> determines whether the result is stored in $\mathbf{C}$ or added to $\mathbf{C}$.</p>
+<p>if (<code>adding</code>) $\mathbf{C} = \mathbf{C} + \mathbf{A}^C \cdot \mathbf{B}$</p>
+<p>else $\mathbf{C} = \mathbf{A}^C \cdot \mathbf{B}$</p>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=MB_B$, $NB_A=MB_C$ and $NB_B=NB_C$. </p>
+
+</div>
+</div>
+<a id="a86f3f5e5913f82d3e303e55728179b90" name="a86f3f5e5913f82d3e303e55728179b90"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a86f3f5e5913f82d3e303e55728179b90">&#9670;&#160;</a></span>zmCmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::zmCmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>adding</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication using the conjugate transpose of $\mathbf{B}$.</p>
+<p>The optional parameter <code>adding</code> determines whether the result is stored in $\mathbf{C}$ or added to $\mathbf{C}$.</p>
+<p>if (<code>adding</code>) $\mathbf{C} = \mathbf{C} + \mathbf{A} \cdot \mathbf{B}^C$</p>
+<p>else $\mathbf{C} = \mathbf{A} \cdot \mathbf{B}^C$</p>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=MB_C$, $NB_A=NB_B$ and $MB_B=NB_C$. </p>
+
+</div>
+</div>
+<a id="a2dce63d8bd4dccf4624d41350398107e" name="a2dce63d8bd4dccf4624d41350398107e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2dce63d8bd4dccf4624d41350398107e">&#9670;&#160;</a></span>zmmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::zmmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>adding</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication.</p>
+<p>The optional parameter <code>adding</code> determines whether the result is stored in $\mathbf{C}$ or added to $\mathbf{C}$.</p>
+<p>if (<code>adding</code>) $\mathbf{C} = \mathbf{C} + \mathbf{A} \cdot \mathbf{B}$</p>
+<p>else $\mathbf{C} = \mathbf{A} \cdot \mathbf{B}$</p>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The following alignment conditions have to be fulfilled: $MB_A=MB_C$, $NB_A=MB_B$ and $NB_B=NB_C$. </p>
+
+</div>
+</div>
+<a id="a88d041424c4ab89f58557c1c92e167c0" name="a88d041424c4ab89f58557c1c92e167c0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a88d041424c4ab89f58557c1c92e167c0">&#9670;&#160;</a></span>zmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::zmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></td>          <td class="paramname"><span class="paramname"><em>b</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></td>          <td class="paramname"><span class="paramname"><em>c</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>conjugate_transpose_A</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>conjugate_transpose_B</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Matrix-matrix-multiplication:</p>
+<p>The operations based on the input parameters and the alignment conditions are summarized in the following table:</p>
+<table class="markdownTable">
+<tr class="markdownTableHead">
+<th class="markdownTableHeadCenter">conjugate_transpose_A   </th><th class="markdownTableHeadCenter">conjugate_transpose_B   </th><th class="markdownTableHeadCenter">Block Sizes   </th><th class="markdownTableHeadCenter">Operation    </th></tr>
+<tr class="markdownTableRowOdd">
+<td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">$MB_A=MB_C$ <br  />
+ $NB_A=MB_B$ <br  />
+ $NB_B=NB_C$   </td><td class="markdownTableBodyCenter">$\mathbf{C} = b \mathbf{A} \cdot \mathbf{B} + c \mathbf{C}$    </td></tr>
+<tr class="markdownTableRowEven">
+<td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">$MB_A=MB_C$ <br  />
+ $NB_A=NB_B$ <br  />
+ $MB_B=NB_C$   </td><td class="markdownTableBodyCenter">$\mathbf{C} = b \mathbf{A} \cdot \mathbf{B}^C + c \mathbf{C}$    </td></tr>
+<tr class="markdownTableRowOdd">
+<td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">false   </td><td class="markdownTableBodyCenter">$MB_A=MB_B$ <br  />
+ $NB_A=MB_C$ <br  />
+ $NB_B=NB_C$   </td><td class="markdownTableBodyCenter">$\mathbf{C} = b \mathbf{A}^C \cdot \mathbf{B} + c \mathbf{C}$    </td></tr>
+<tr class="markdownTableRowEven">
+<td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">true   </td><td class="markdownTableBodyCenter">$MB_A=NB_B$ <br  />
+ $NB_A=MB_C$ <br  />
+ $MB_B=NB_C$   </td><td class="markdownTableBodyCenter">$\mathbf{C} = b \mathbf{A}^C \cdot \mathbf{B}^C + c \mathbf{C}$   </td></tr>
+</table>
+<p>It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes and that $\mathbf{C}$ already has the right size.</p>
+<p>The matrices $\mathbf{A}$, $\mathbf{B}$ and $\mathbf{C}$ must have the same process grid. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="ab16408c54c2082adfbca8c7a143f5028" name="ab16408c54c2082adfbca8c7a143f5028"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab16408c54c2082adfbca8c7a143f5028">&#9670;&#160;</a></span>column_block_size</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::column_block_size</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Column block size. </p>
+
+</div>
+</div>
+<a id="ad1e8ef421c85085add7e872f8f909f64" name="ad1e8ef421c85085add7e872f8f909f64"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad1e8ef421c85085add7e872f8f909f64">&#9670;&#160;</a></span>descriptor</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::descriptor[9]</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>ScaLAPACK description vector. </p>
+
+</div>
+</div>
+<a id="ac3182cb7ef74187d6653acf1a0f631a5" name="ac3182cb7ef74187d6653acf1a0f631a5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac3182cb7ef74187d6653acf1a0f631a5">&#9670;&#160;</a></span>first_process_column</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::first_process_column</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>The process column of the process grid over which the first column of the global matrix is distributed. </p>
+
+</div>
+</div>
+<a id="ae97503a5c7979bb0dc1fb4255c261f4a" name="ae97503a5c7979bb0dc1fb4255c261f4a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae97503a5c7979bb0dc1fb4255c261f4a">&#9670;&#160;</a></span>first_process_row</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::first_process_row</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>The process row of the process grid over which the first row of the global matrix is distributed. </p>
+
+</div>
+</div>
+<a id="a2b6dd32bd3f44887d3833ee19fcc44bd" name="a2b6dd32bd3f44887d3833ee19fcc44bd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2b6dd32bd3f44887d3833ee19fcc44bd">&#9670;&#160;</a></span>grid</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a>&gt; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::grid</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>A shared pointer to a dealii::Utilities::MPI::ProcessGrid object which contains a BLACS context and a MPI communicator, as well as other necessary data structures. </p>
+
+</div>
+</div>
+<a id="a2005c068c6ebfb84b9b96827e40675d6" name="a2005c068c6ebfb84b9b96827e40675d6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2005c068c6ebfb84b9b96827e40675d6">&#9670;&#160;</a></span>ipiv</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::ipiv</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Integer array holding pivoting information required by ScaLAPACK's matrix factorization routines. </p>
+
+</div>
+</div>
+<a id="a73b06a7b0b749dda371a610d5ef31b3b" name="a73b06a7b0b749dda371a610d5ef31b3b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a73b06a7b0b749dda371a610d5ef31b3b">&#9670;&#160;</a></span>iwork</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::iwork</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">mutable</span><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Integer workspace array. </p>
+
+</div>
+</div>
+<a id="a69ba2bb657ecfddf57a777ef0b15ccab" name="a69ba2bb657ecfddf57a777ef0b15ccab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a69ba2bb657ecfddf57a777ef0b15ccab">&#9670;&#160;</a></span>mutex</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Threads::Mutex <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::mutex</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">mutable</span><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Thread mutex. </p>
+
+</div>
+</div>
+<a id="a63d09a13a0bedeeb0e38abc743584d2c" name="a63d09a13a0bedeeb0e38abc743584d2c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a63d09a13a0bedeeb0e38abc743584d2c">&#9670;&#160;</a></span>n_columns</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::n_columns</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of columns in the matrix. </p>
+
+</div>
+</div>
+<a id="a6d39f988166252b4f4a3347ea9bb97e6" name="a6d39f988166252b4f4a3347ea9bb97e6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6d39f988166252b4f4a3347ea9bb97e6">&#9670;&#160;</a></span>n_local_columns</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::n_local_columns</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of columns in the matrix owned by the current process. </p>
+
+</div>
+</div>
+<a id="ac2cb492c0c59c42dcc736ed44e51bd19" name="ac2cb492c0c59c42dcc736ed44e51bd19"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac2cb492c0c59c42dcc736ed44e51bd19">&#9670;&#160;</a></span>n_local_rows</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::n_local_rows</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of rows in the matrix owned by the current process. </p>
+
+</div>
+</div>
+<a id="a45b24efb278a43b1696a379a2b332bab" name="a45b24efb278a43b1696a379a2b332bab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a45b24efb278a43b1696a379a2b332bab">&#9670;&#160;</a></span>n_rows</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::n_rows</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of rows in the matrix. </p>
+
+</div>
+</div>
+<a id="a0c818961322247597311ada36af4c6b7" name="a0c818961322247597311ada36af4c6b7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0c818961322247597311ada36af4c6b7">&#9670;&#160;</a></span>property</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::property</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Additional property of the matrix which may help to select more efficient ScaLAPACK functions. </p>
+
+</div>
+</div>
+<a id="ac49f03ec236b08f7670343cf072f912d" name="ac49f03ec236b08f7670343cf072f912d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac49f03ec236b08f7670343cf072f912d">&#9670;&#160;</a></span>row_block_size</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::row_block_size</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Row block size. </p>
+
+</div>
+</div>
+<a id="a92f0c297eb4bf18aabc413b2b698c5af" name="a92f0c297eb4bf18aabc413b2b698c5af"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a92f0c297eb4bf18aabc413b2b698c5af">&#9670;&#160;</a></span>state</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">dftfe::LAPACKSupport::State</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::state</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Since ScaLAPACK operations notoriously change the meaning of the matrix entries, we record the current state after the last operation here. </p>
+
+</div>
+</div>
+<a id="aac8bdfe5c541d0464e16ed95c56b00e0" name="aac8bdfe5c541d0464e16ed95c56b00e0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac8bdfe5c541d0464e16ed95c56b00e0">&#9670;&#160;</a></span>submatrix_column</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::submatrix_column</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Global column index that determines where to start a submatrix. Currently this equals unity, as we don't use submatrices. </p>
+
+</div>
+</div>
+<a id="a8d0ce8a69e77fa11614929042bd3e276" name="a8d0ce8a69e77fa11614929042bd3e276"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8d0ce8a69e77fa11614929042bd3e276">&#9670;&#160;</a></span>submatrix_row</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::submatrix_row</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Global row index that determines where to start a submatrix. Currently this equals unity, as we don't use submatrices. </p>
+
+</div>
+</div>
+<a id="ad47f6241046a290b56afe3015f68d562" name="ad47f6241046a290b56afe3015f68d562"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad47f6241046a290b56afe3015f68d562">&#9670;&#160;</a></span>uplo</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::uplo</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>A character to define where elements are stored in case ScaLAPACK operations support this. </p>
+
+</div>
+</div>
+<a id="a17d00924f0fcea84daf1de84d669654f" name="a17d00924f0fcea84daf1de84d669654f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a17d00924f0fcea84daf1de84d669654f">&#9670;&#160;</a></span>values</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>&gt; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::values</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>local storage </p>
+
+</div>
+</div>
+<a id="a09defcc09c77964515a883863d4db5d2" name="a09defcc09c77964515a883863d4db5d2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a09defcc09c77964515a883863d4db5d2">&#9670;&#160;</a></span>work</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>&gt; <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt;::work</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">mutable</span><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Workspace array. </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following files:<ul>
+<li>workspace/include/<a class="el" href="process__grid_8h_source.html">process_grid.h</a></li>
+<li>workspace/include/<a class="el" href="scalapack_wrapper_8h_source.html">scalapackWrapper.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt; Member List</div></div>
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+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5fdc7f28aaeab8d6a5b6fc2482983f63">accumulateFromCellNodalData</a>(const ValueTypeBasisCoeff *cellNodalDataPtr, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a7b0385930e82c2215848351767f1f">accumulateFromCellNodalDataKernel</a>(const ValueTypeBasisCoeff *cellNodalDataPtr, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1424645e0b762a66472682fd64df14a7">areAllCellsAffine</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aca9e6e3a1024e9ace1a34e6a3584987f">areAllCellsCartesian</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae9d20b98e43a508cb788c9b0a534455d">cellID</a>(const unsigned int iElem) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8a5d936dc321091af299af8cbac95709">cellIndex</a>(const dealii::CellId cellid) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a694c059ab6fb49f3201e3151a8ce43">cellInverseMassVector</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2fcc54a125ce588c675d745dfc4b5a33">cellInverseMassVectorBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad4cbee2f9a4488be086275e2e0a4e1ae">cellInverseSqrtMassVector</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af89a33eaaae5b085c52ce16accc1d642">cellInverseSqrtMassVectorBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af5fd76f49f5b308de43079d8861b14bc">cellMassMatrix</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af8b7671a4af85082fba467da36bbcde7">cellMassMatrixBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0c84683ff1123333bb30b3baf44fb01c">cellMassVector</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa92a7d44f550136f11d2ee4892b55769">cellMassVectorBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a979356785aeb651740daf3ff953255e0">cellSqrtMassVector</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a957416b5d5a1cc03c1531d09aca60338">cellSqrtMassVectorBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a466e44a3c795df64bc010c3ba4b633f6">cellStiffnessMatrix</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2eb2f4a9551c21f7717ce63cdfb1eac9">cellStiffnessMatrixBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a182ad4e188808b47c915c1205660a2ed">cellsTypeFlag</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8e5c3636aa3796d457ee5abbf6132f28">clear</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a72e7e61c341668f67ee7e654156cf0f7">clearScratchMultiVectors</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a12dfe49ca3c3793a0ed3c490fa4927e2">computeCellMassMatrix</a>(const unsigned int quadratureID, const unsigned int cellsBlockSize, const bool basisType=false, const bool ceoffType=true)</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaea1d90d6abba6687b0d064949b75396">computeCellStiffnessMatrix</a>(const unsigned int quadratureID, const unsigned int cellsBlockSize, const bool basisType=false, const bool ceoffType=true)</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a52706ca06f68ff021f4a29c64705c472">computeInverseSqrtMassVector</a>(const bool basisType=true, const bool ceoffType=false)</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2ee61fb405bd52f8879de11a312335cc">computeWeightedCellMassMatrix</a>(const std::pair&lt; unsigned int, unsigned int &gt; cellRangeTotal, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weights, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weightedCellMassMatrix) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a71a0d1f34faa95585415244991913626">computeWeightedCellNjGradNiMatrix</a>(const std::pair&lt; unsigned int, unsigned int &gt; cellRangeTotal, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weights, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weightedCellNjGradNiMatrix) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9c13d83fbd89cec84ee6fcc5065f6bee">computeWeightedCellNjGradNiPlusNiGradNjMatrix</a>(const std::pair&lt; unsigned int, unsigned int &gt; cellRangeTotal, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weights, dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt; &amp;weightedCellNjGradNiPlusNiGradNjMatrix) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abb88f25ba1c89bb8792fc86e15764f34">constraintInfoClass</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aeca3d40cc4d4671698e7fd3d1beac265">createMultiVector</a>(const unsigned int blocksize, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;multiVector) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#accf06cffc1c3c03ad2ce259c588dafae">createScratchMultiVectors</a>(const unsigned int vecBlockSize, const unsigned int numMultiVecs=1) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a47e769f046a0cc59e6459a454da6db36">d_BLASWrapperPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a164c6e44df33271c7e8325b7cdfe16de">d_cellDofIndexToProcessDofIndexMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a290d68bb7630238c6dbb21f5a0e47bdb">d_cellIdToCellIndexMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6f0d14225d381da9d3b40aa7ee4a233f">d_cellIndexToCellIdMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a22a8f925123b12941e311c915a6e8564">d_cellInverseMassVectorBasisType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abbc5934631220b69d512534c10e61bb0">d_cellInverseMassVectorCoeffType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8942e4508271f0b2bee1d49811bf3472">d_cellInverseSqrtMassVectorBasisType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaa6cf9f43835c85c46aa32b7a9eb4cd9">d_cellInverseSqrtMassVectorCoeffType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae248ec33a47b783acfd25d5fede4ddde">d_cellMassMatrixBasisType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a66f3e7039c5e43a6dc5ed64770f76957">d_cellMassMatrixCoeffType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad1f7afe9f90ea8f2efeb22a5bf969c38">d_cellMassVectorBasisType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adcffa45b4861272c129663d87af9d73b">d_cellMassVectorCoeffType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aadcf48566551d0652e20a7da68522dd0">d_cellsBlockSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab5f6b317705a512845970014529a6b3c">d_cellSqrtMassVectorBasisType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a195add194bd17f43288b8b337d6600ed">d_cellSqrtMassVectorCoeffType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad9501d82d85fef0f6c6bb9b0ec710eed">d_inverseJacobianData</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a15028dbbf5215f6d3cd65a5666e62e6a">d_inverseSqrtMassVectorCoeffType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a352d87046945ee787cbc1b5537562665">d_JxWData</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afb99ecdad54055682651032641aeb862">d_massVectorBasisType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2c9148f697611468cade15e51bb5185e">d_massVectorCoeffType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a4b151b04347eaf2e8f3d0ef2c2cda5">d_matrixFreeDataPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acee161af9afa4353f5f86ef3aee75357">d_nCells</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1b9891ed9115b502b7dffe7626185a75">d_nDofsPerCell</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af78bf5c15f93b21fc6dacacb82aa8cd1">d_nOMPThreads</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af254f8776e44345e54ba42af30054473">d_nQuadsPerCell</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1f709bb1976395e42296b72f55b7225b">d_nVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a92eb0587d380756113dc5b409a62e018">d_quadPoints</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a440e198ab6c1838d9cf7f730ff7c8173">d_quadratureID</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0fc157e7e94163abdd553ee53b344673">d_quadratureIDsVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a02b17a57e84b41d4568f0a6dc6d8a10b">d_quadratureIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2d2a2bfb434f15a5082feef102e5815">d_shapeFunctionBasisData</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afe863f23b945b6f698994da0ecd481d3">d_shapeFunctionBasisDataTranspose</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa73e4b5778e261d41d1eef52d645d721">d_shapeFunctionData</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad90033cf29e9de18e0d61ad0312dfda9">d_shapeFunctionDataTranspose</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9a0d7bb14b2d23a1348885dcc2d8beed">d_shapeFunctionGradientBasisData</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a917664aa715bf37f4f5a107586549b4d">d_shapeFunctionGradientBasisDataTranspose</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3d06a629bacfddba8c4c1ce87913e049">d_shapeFunctionGradientData</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa22dca224c2cf04fb764553e1a5b9698">d_shapeFunctionGradientDataInternalLayout</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1df3c89362e6c44a60cfa00cd82850c">d_shapeFunctionGradientDataTranspose</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6b92365a09b17a5df561f0fbaca49fcd">d_sqrtMassVectorBasisType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5bde6758412b58e3e33da3acd0765620">d_sqrtMassVectorCoeffType</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7427a1ecd87ab437a32aa8019e5a62f8">d_updateFlags</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a93ba35427b353d630dd46081a1437953">distribute</a>(dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;multiVector, unsigned int constraintIndex=std::numeric_limits&lt; unsigned int &gt;::max()) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41ce1d0901d1a1ab161ad2ca23c1656b">extractToCellNodalData</a>(dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, ValueTypeBasisCoeff *cellNodalDataPtr) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af869ccd152a4c2bfdc69ecc5436a36d9">extractToCellNodalDataKernel</a>(const dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, ValueTypeBasisCoeff *cellNodalDataPtr, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adbb30c93ec2d8500c5d731fb6d77be4d">FEBasisOperations</a>(std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; BLASWrapperPtr)</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a26ca26086d706e46309c84761e6aecfd">getDofHandler</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#add25136d4af4af94a9d884d5a5260d34">getMultiVector</a>(const unsigned int vecBlockSize, const unsigned int index=0) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aab844ef88af3deb52f82464d79d73c17">init</a>(dealii::MatrixFree&lt; 3, ValueTypeBasisData &gt; &amp;matrixFreeData, std::vector&lt; const dealii::AffineConstraints&lt; ValueTypeBasisData &gt; * &gt; &amp;constraintsVector, const unsigned int &amp;dofHandlerID, const std::vector&lt; unsigned int &gt; &amp;quadratureID, const std::vector&lt; UpdateFlags &gt; updateFlags)</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac55998b99e5823d76c16395cae010aa6">init</a>(const FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpaceSrc &gt; &amp;basisOperationsSrc)</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a309cbe7cc8637063880fd934b43c139c">initializeConstraints</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad23d66c29a340d766151d415145e260b">initializeFlattenedIndexMaps</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad5942afe149a14f20b9909cadc48b014">initializeIndexMaps</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1de6b0d13f6040140452081df5b50b16">initializeMPIPattern</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aba877d7052542a0ca452a8793c3cfcc9">initializeShapeFunctionAndJacobianBasisData</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab3e94bdf3482ef18d7344d23666cb006">initializeShapeFunctionAndJacobianData</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a272c71dd38da86d603e24334d2bc7593">integrateWithBasis</a>(ValueTypeBasisCoeff *quadratureValues, ValueTypeBasisCoeff *quadratureGradients, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a86511d0a5562d4e44594ca9f86c7b91c">integrateWithBasisKernel</a>(const ValueTypeBasisCoeff *quadratureValues, const ValueTypeBasisCoeff *quadratureGradients, dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a202b1890c0ea94db65a9d55655c52891">interpolate</a>(dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, ValueTypeBasisCoeff *quadratureValues, ValueTypeBasisCoeff *quadratureGradients=NULL) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afcd968fdd6426a5ae17019fd72820f5a">interpolateKernel</a>(const dftfe::linearAlgebra::MultiVector&lt; ValueTypeBasisCoeff, memorySpace &gt; &amp;nodalData, ValueTypeBasisCoeff *quadratureValues, ValueTypeBasisCoeff *quadratureGradients, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a76b6b0ec3e442acf25a6ca43dd32162c">interpolateKernel</a>(const ValueTypeBasisCoeff *nodalData, ValueTypeBasisCoeff *quadratureValues, ValueTypeBasisCoeff *quadratureGradients, const std::pair&lt; unsigned int, unsigned int &gt; cellRange) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41bc92182d3bf1269f5417797f7d7536">inverseJacobians</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a461f57651be421aa539432f2412860b7">inverseJacobiansBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aab1158bee90ca82f173b4f217e305751">inverseMassVector</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adf406f0b0bab3d1544750ec80588e7b7">inverseMassVectorBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a10148c4fc69b04325bb72bf95898b7ff">inverseSqrtMassVector</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0a3362bf22d011d318b6824146b23c02">inverseSqrtMassVectorBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a801f0d7f73b94cf4d8bbb8e60f6d9088">JxW</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2bf2d374394255639a0a7650112c11a">JxWBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0689af03d17d42c4a1b1e30a0902dfe2">massVector</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a60133f0eed7281470f267b18bf584696">massVectorBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af7bd51a3a6146ec5d94bf4de738ec6e8">matrixFreeData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a50c1c1003522041ecbddd4ee2655b0f5">mpiPatternP2P</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8038aba6dff161be6faa2dffe0cd7aed">nCells</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abf087d5350a4a461df31596570eeb529">nDofsPerCell</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#affa4970ca92f2e17df8666042aac7b8a">nOwnedDofs</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a11e568f61bd04e68e6cc855ca9f446cd">nQuadsPerCell</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a9e40ced6c16218300fd906d89bf6c">nRelaventDofs</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0835948b8ed283252d137bea307ca3e0">quadPoints</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2555fdd844fad949d7d75a841ec9cbad">reinit</a>(const unsigned int &amp;vecBlockSize, const unsigned int &amp;cellBlockSize, const unsigned int &amp;quadratureID, const bool isResizeTempStorageForInerpolation=true, const bool isResizeTempStorageForCellMatrices=false)</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6026d5afb2ab06ce56e99998079cd1d9">reinitializeConstraints</a>(std::vector&lt; const dealii::AffineConstraints&lt; ValueTypeBasisData &gt; * &gt; &amp;constraintsVector)</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a486122211d001f6d82c77176540784f6">resizeTempStorage</a>(const bool isResizeTempStorageForInerpolation, const bool isResizeTempStorageForCellMatrices)</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aec528cf08aacb3ab02fb11a13968dbce">scratchMultiVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">mutable</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4c39e8dc65470249cc63a83053443859">shapeFunctionBasisData</a>(bool transpose=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1c510984eb0b62540b6a3fd321babe5">shapeFunctionData</a>(bool transpose=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af6e5362d54d03bd387b8cb12447b851e">shapeFunctionGradientBasisData</a>(bool transpose=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6d30e6517f8eb90d6ba6c4ff19b5932f">shapeFunctionGradientData</a>(bool transpose=false) const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7aaf5c5d938594f16b9d59cc2ac4cd98">sqrtMassVector</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1f68723dc3a7c14b7dac7f97be56eee">sqrtMassVectorBasisData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a228ab89933cd47940c6f08960db2a8cd">tempCellGradientsBlock</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">mutable</span><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4d30aed0667d4d5a4d6599d8f5aa7097">tempCellGradientsBlock2</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adfe8a8befcd60346d266771f7a7fd34a">tempCellMatrixBlock</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acc268d98b40e5f269e206a868430aa68">tempCellNodalData</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">mutable</span><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab22a3238bb47ebd6aae92ab85b149925">tempCellValuesBlock</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9e2e8d2e8e874783a09ba5a22a2483da">tempQuadratureGradientsData</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aecfc883a9da0d63b45f3f2357a39e936">tempQuadratureGradientsDataNonAffine</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9f19fc44456e7d05d31fbb5876ee0768">zeroIndexVec</a></td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">mutable</span><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3536f38c5667cfdac1718efdc70f162d">~FEBasisOperations</a>()=default</td><td class="entry"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1basis.html">basis</a></li><li class="navelem"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">FEBasisOperations</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-types">Public Types</a> &#124;
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pub-attribs">Public Attributes</a> &#124;
+<a href="#pro-attribs">Protected Attributes</a> &#124;
+<a href="classdftfe_1_1basis_1_1_f_e_basis_operations-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-types" name="pub-types"></a>
+Public Types</h2></td></tr>
+<tr class="memitem:abb88f25ba1c89bb8792fc86e15764f34" id="r_abb88f25ba1c89bb8792fc86e15764f34"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#abb88f25ba1c89bb8792fc86e15764f34">constraintInfoClass</a> = <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a></td></tr>
+<tr class="separator:abb88f25ba1c89bb8792fc86e15764f34"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:adbb30c93ec2d8500c5d731fb6d77be4d" id="r_adbb30c93ec2d8500c5d731fb6d77be4d"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#adbb30c93ec2d8500c5d731fb6d77be4d">FEBasisOperations</a> (std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>)</td></tr>
+<tr class="memdesc:adbb30c93ec2d8500c5d731fb6d77be4d"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:adbb30c93ec2d8500c5d731fb6d77be4d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a3536f38c5667cfdac1718efdc70f162d" id="r_a3536f38c5667cfdac1718efdc70f162d"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3536f38c5667cfdac1718efdc70f162d">~FEBasisOperations</a> ()=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">default</a></td></tr>
+<tr class="memdesc:a3536f38c5667cfdac1718efdc70f162d"><td class="mdescLeft">&#160;</td><td class="mdescRight">Default Destructor.  <br /></td></tr>
+<tr class="separator:a3536f38c5667cfdac1718efdc70f162d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8e5c3636aa3796d457ee5abbf6132f28" id="r_a8e5c3636aa3796d457ee5abbf6132f28"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8e5c3636aa3796d457ee5abbf6132f28">clear</a> ()</td></tr>
+<tr class="memdesc:a8e5c3636aa3796d457ee5abbf6132f28"><td class="mdescLeft">&#160;</td><td class="mdescRight">Clears the FEBasisOperations internal storage.  <br /></td></tr>
+<tr class="separator:a8e5c3636aa3796d457ee5abbf6132f28"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:aab844ef88af3deb52f82464d79d73c17"><td class="mdescLeft">&#160;</td><td class="mdescRight">fills required data structures for the given dofHandlerID  <br /></td></tr>
+<tr class="separator:aab844ef88af3deb52f82464d79d73c17"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac55998b99e5823d76c16395cae010aa6" id="r_ac55998b99e5823d76c16395cae010aa6"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceSrc&gt; </td></tr>
+<tr class="memitem:ac55998b99e5823d76c16395cae010aa6"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#ac55998b99e5823d76c16395cae010aa6">init</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsSrc</a>)</td></tr>
+<tr class="memdesc:ac55998b99e5823d76c16395cae010aa6"><td class="mdescLeft">&#160;</td><td class="mdescRight">fills required data structures from another FEBasisOperations object  <br /></td></tr>
+<tr class="separator:ac55998b99e5823d76c16395cae010aa6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2555fdd844fad949d7d75a841ec9cbad" id="r_a2555fdd844fad949d7d75a841ec9cbad"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2555fdd844fad949d7d75a841ec9cbad">reinit</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vecBlockSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cellBlockSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">quadratureID</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isResizeTempStorageForInerpolation</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isResizeTempStorageForCellMatrices</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:a2555fdd844fad949d7d75a841ec9cbad"><td class="mdescLeft">&#160;</td><td class="mdescRight">sets internal variables and optionally resizes internal temp storage for interpolation operations  <br /></td></tr>
+<tr class="separator:a2555fdd844fad949d7d75a841ec9cbad"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad5942afe149a14f20b9909cadc48b014" id="r_ad5942afe149a14f20b9909cadc48b014"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad5942afe149a14f20b9909cadc48b014">initializeIndexMaps</a> ()</td></tr>
+<tr class="memdesc:ad5942afe149a14f20b9909cadc48b014"><td class="mdescLeft">&#160;</td><td class="mdescRight">Initializes indexset maps from process level indices to cell level indices for a single vector, also initializes cell index to cellid map.  <br /></td></tr>
+<tr class="separator:ad5942afe149a14f20b9909cadc48b014"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad23d66c29a340d766151d415145e260b" id="r_ad23d66c29a340d766151d415145e260b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad23d66c29a340d766151d415145e260b">initializeFlattenedIndexMaps</a> ()</td></tr>
+<tr class="memdesc:ad23d66c29a340d766151d415145e260b"><td class="mdescLeft">&#160;</td><td class="mdescRight">Initializes indexset maps from process level indices to cell level indices for multivectors.  <br /></td></tr>
+<tr class="separator:ad23d66c29a340d766151d415145e260b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a309cbe7cc8637063880fd934b43c139c" id="r_a309cbe7cc8637063880fd934b43c139c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a309cbe7cc8637063880fd934b43c139c">initializeConstraints</a> ()</td></tr>
+<tr class="memdesc:a309cbe7cc8637063880fd934b43c139c"><td class="mdescLeft">&#160;</td><td class="mdescRight">Initializes the constraintMatrixInfo object.  <br /></td></tr>
+<tr class="separator:a309cbe7cc8637063880fd934b43c139c"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a9f19fc44456e7d05d31fbb5876ee0768"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<a id="abb88f25ba1c89bb8792fc86e15764f34" name="abb88f25ba1c89bb8792fc86e15764f34"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abb88f25ba1c89bb8792fc86e15764f34">&#9670;&#160;</a></span>constraintInfoClass</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::constraintInfoClass = <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="adbb30c93ec2d8500c5d731fb6d77be4d" name="adbb30c93ec2d8500c5d731fb6d77be4d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adbb30c93ec2d8500c5d731fb6d77be4d">&#9670;&#160;</a></span>FEBasisOperations()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FEBasisOperations </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>BLASWrapperPtr</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<a id="a3536f38c5667cfdac1718efdc70f162d" name="a3536f38c5667cfdac1718efdc70f162d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3536f38c5667cfdac1718efdc70f162d">&#9670;&#160;</a></span>~FEBasisOperations()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::~<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">FEBasisOperations</a> </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">default</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Default Destructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a5fdc7f28aaeab8d6a5b6fc2482983f63" name="a5fdc7f28aaeab8d6a5b6fc2482983f63"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5fdc7f28aaeab8d6a5b6fc2482983f63">&#9670;&#160;</a></span>accumulateFromCellNodalData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::accumulateFromCellNodalData </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>cellNodalDataPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalData</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Accumulate cell level nodal data into process level nodal data. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellNodalDataPtr</td><td>Cell level nodal values, indexed by [iCell * d_nDofsPerCell * d_nVectors + iDoF * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">nodalData</td><td>process level nodal data. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aa3a7b0385930e82c2215848351767f1f" name="aa3a7b0385930e82c2215848351767f1f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa3a7b0385930e82c2215848351767f1f">&#9670;&#160;</a></span>accumulateFromCellNodalDataKernel()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::accumulateFromCellNodalDataKernel </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>cellNodalDataPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRange</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Accumulate cell level nodal data into process level nodal data. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellNodalDataPtr</td><td>Cell level nodal values, indexed by [iCell * d_nDofsPerCell * d_nVectors + iDoF * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">nodalData</td><td>process level nodal data. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellRange</td><td>the range of cells for which extraction has to be done. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ae9d20b98e43a508cb788c9b0a534455d" name="ae9d20b98e43a508cb788c9b0a534455d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae9d20b98e43a508cb788c9b0a534455d">&#9670;&#160;</a></span>cellID()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::CellId <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellID </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>iElem</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns the deal.ii cellID corresponing to given cell Index. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">iElem</td><td>cell Index </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a8a5d936dc321091af299af8cbac95709" name="a8a5d936dc321091af299af8cbac95709"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8a5d936dc321091af299af8cbac95709">&#9670;&#160;</a></span>cellIndex()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellIndex </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::CellId</td>          <td class="paramname"><span class="paramname"><em>cellid</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns the cell index corresponding to given deal.ii cellID. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">iElem</td><td>cell Index </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a1a694c059ab6fb49f3201e3151a8ce43" name="a1a694c059ab6fb49f3201e3151a8ce43"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1a694c059ab6fb49f3201e3151a8ce43">&#9670;&#160;</a></span>cellInverseMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellInverseMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Cell level inverse diagonal mass matrix in ValueTypeBasisCoeff. </p>
+
+</div>
+</div>
+<a id="a2fcc54a125ce588c675d745dfc4b5a33" name="a2fcc54a125ce588c675d745dfc4b5a33"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2fcc54a125ce588c675d745dfc4b5a33">&#9670;&#160;</a></span>cellInverseMassVectorBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellInverseMassVectorBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Cell level inverse diagonal mass matrix in ValueTypeBasisData. </p>
+
+</div>
+</div>
+<a id="ad4cbee2f9a4488be086275e2e0a4e1ae" name="ad4cbee2f9a4488be086275e2e0a4e1ae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad4cbee2f9a4488be086275e2e0a4e1ae">&#9670;&#160;</a></span>cellInverseSqrtMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellInverseSqrtMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Cell level inverse sqrt diagonal mass matrix in ValueTypeBasisCoeff. </p>
+
+</div>
+</div>
+<a id="af89a33eaaae5b085c52ce16accc1d642" name="af89a33eaaae5b085c52ce16accc1d642"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af89a33eaaae5b085c52ce16accc1d642">&#9670;&#160;</a></span>cellInverseSqrtMassVectorBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellInverseSqrtMassVectorBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Cell level inverse sqrt diagonal mass matrix in ValueTypeBasisData. </p>
+
+</div>
+</div>
+<a id="af5fd76f49f5b308de43079d8861b14bc" name="af5fd76f49f5b308de43079d8861b14bc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af5fd76f49f5b308de43079d8861b14bc">&#9670;&#160;</a></span>cellMassMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellMassMatrix </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Cell level mass matrix in ValueTypeBasisCoeff. </p>
+
+</div>
+</div>
+<a id="af8b7671a4af85082fba467da36bbcde7" name="af8b7671a4af85082fba467da36bbcde7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af8b7671a4af85082fba467da36bbcde7">&#9670;&#160;</a></span>cellMassMatrixBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellMassMatrixBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Cell level mass matrix in ValueTypeBasisData. </p>
+
+</div>
+</div>
+<a id="a0c84683ff1123333bb30b3baf44fb01c" name="a0c84683ff1123333bb30b3baf44fb01c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0c84683ff1123333bb30b3baf44fb01c">&#9670;&#160;</a></span>cellMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Cell level diagonal mass matrix in ValueTypeBasisCoeff. </p>
+
+</div>
+</div>
+<a id="aa92a7d44f550136f11d2ee4892b55769" name="aa92a7d44f550136f11d2ee4892b55769"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa92a7d44f550136f11d2ee4892b55769">&#9670;&#160;</a></span>cellMassVectorBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellMassVectorBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Cell level diagonal mass matrix in ValueTypeBasisData. </p>
+
+</div>
+</div>
+<a id="a979356785aeb651740daf3ff953255e0" name="a979356785aeb651740daf3ff953255e0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a979356785aeb651740daf3ff953255e0">&#9670;&#160;</a></span>cellSqrtMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellSqrtMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Cell level sqrt diagonal mass matrix in ValueTypeBasisCoeff. </p>
+
+</div>
+</div>
+<a id="a957416b5d5a1cc03c1531d09aca60338" name="a957416b5d5a1cc03c1531d09aca60338"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a957416b5d5a1cc03c1531d09aca60338">&#9670;&#160;</a></span>cellSqrtMassVectorBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellSqrtMassVectorBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Cell level sqrt diagonal mass matrix in ValueTypeBasisData. </p>
+
+</div>
+</div>
+<a id="a466e44a3c795df64bc010c3ba4b633f6" name="a466e44a3c795df64bc010c3ba4b633f6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a466e44a3c795df64bc010c3ba4b633f6">&#9670;&#160;</a></span>cellStiffnessMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellStiffnessMatrix </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Cell level stiffness matrix in ValueTypeBasisCoeff. </p>
+
+</div>
+</div>
+<a id="a2eb2f4a9551c21f7717ce63cdfb1eac9" name="a2eb2f4a9551c21f7717ce63cdfb1eac9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2eb2f4a9551c21f7717ce63cdfb1eac9">&#9670;&#160;</a></span>cellStiffnessMatrixBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellStiffnessMatrixBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Cell level stiffness matrix in ValueTypeBasisData. </p>
+
+</div>
+</div>
+<a id="a182ad4e188808b47c915c1205660a2ed" name="a182ad4e188808b47c915c1205660a2ed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a182ad4e188808b47c915c1205660a2ed">&#9670;&#160;</a></span>cellsTypeFlag()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellsTypeFlag </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns 2 if all cells on current processor are Cartesian, 1 if all cells on current processor are affine and 0 otherwise. </p>
+
+</div>
+</div>
+<a id="a8e5c3636aa3796d457ee5abbf6132f28" name="a8e5c3636aa3796d457ee5abbf6132f28"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8e5c3636aa3796d457ee5abbf6132f28">&#9670;&#160;</a></span>clear()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::clear </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Clears the FEBasisOperations internal storage. </p>
+
+</div>
+</div>
+<a id="a72e7e61c341668f67ee7e654156cf0f7" name="a72e7e61c341668f67ee7e654156cf0f7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a72e7e61c341668f67ee7e654156cf0f7">&#9670;&#160;</a></span>clearScratchMultiVectors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::clearScratchMultiVectors </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Clears scratch multivectors. </p>
+
+</div>
+</div>
+<a id="a12dfe49ca3c3793a0ed3c490fa4927e2" name="a12dfe49ca3c3793a0ed3c490fa4927e2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a12dfe49ca3c3793a0ed3c490fa4927e2">&#9670;&#160;</a></span>computeCellMassMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeCellMassMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureID</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cellsBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>basisType</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>ceoffType</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaea1d90d6abba6687b0d064949b75396" name="aaea1d90d6abba6687b0d064949b75396"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaea1d90d6abba6687b0d064949b75396">&#9670;&#160;</a></span>computeCellStiffnessMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeCellStiffnessMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureID</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cellsBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>basisType</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>ceoffType</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes the cell-level stiffness matrix. </p>
+
+</div>
+</div>
+<a id="a52706ca06f68ff021f4a29c64705c472" name="a52706ca06f68ff021f4a29c64705c472"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a52706ca06f68ff021f4a29c64705c472">&#9670;&#160;</a></span>computeInverseSqrtMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeInverseSqrtMassVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>basisType</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>ceoffType</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2ee61fb405bd52f8879de11a312335cc" name="a2ee61fb405bd52f8879de11a312335cc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2ee61fb405bd52f8879de11a312335cc">&#9670;&#160;</a></span>computeWeightedCellMassMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeWeightedCellMassMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRangeTotal</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>weights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>weightedCellMassMatrix</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a71a0d1f34faa95585415244991913626" name="a71a0d1f34faa95585415244991913626"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a71a0d1f34faa95585415244991913626">&#9670;&#160;</a></span>computeWeightedCellNjGradNiMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeWeightedCellNjGradNiMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRangeTotal</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>weights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>weightedCellNjGradNiMatrix</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9c13d83fbd89cec84ee6fcc5065f6bee" name="a9c13d83fbd89cec84ee6fcc5065f6bee"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9c13d83fbd89cec84ee6fcc5065f6bee">&#9670;&#160;</a></span>computeWeightedCellNjGradNiPlusNiGradNjMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeWeightedCellNjGradNiPlusNiGradNjMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRangeTotal</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>weights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>weightedCellNjGradNiPlusNiGradNjMatrix</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aeca3d40cc4d4671698e7fd3d1beac265" name="aeca3d40cc4d4671698e7fd3d1beac265"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeca3d40cc4d4671698e7fd3d1beac265">&#9670;&#160;</a></span>createMultiVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::createMultiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>blocksize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>multiVector</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates a multivector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">blocksize</td><td>Number of vectors in the multivector. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">multiVector</td><td>the created multivector. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="accf06cffc1c3c03ad2ce259c588dafae" name="accf06cffc1c3c03ad2ce259c588dafae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#accf06cffc1c3c03ad2ce259c588dafae">&#9670;&#160;</a></span>createScratchMultiVectors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::createScratchMultiVectors </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>vecBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numMultiVecs</em><span class="paramdefsep"> = </span><span class="paramdefval">1</span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates scratch multivectors. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">vecBlockSize</td><td>Number of vectors in the multivector. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">numMultiVecs</td><td>number of scratch multivectors needed with this vecBlockSize. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a93ba35427b353d630dd46081a1437953" name="a93ba35427b353d630dd46081a1437953"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a93ba35427b353d630dd46081a1437953">&#9670;&#160;</a></span>distribute()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::distribute </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>multiVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>constraintIndex</em><span class="paramdefsep"> = </span><span class="paramdefval">std::numeric_limits&lt;&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a>&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;&gt;::max()</span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Apply constraints on given multivector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in,out]</td><td class="paramname">multiVector</td><td>the given multivector. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a41ce1d0901d1a1ab161ad2ca23c1656b" name="a41ce1d0901d1a1ab161ad2ca23c1656b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a41ce1d0901d1a1ab161ad2ca23c1656b">&#9670;&#160;</a></span>extractToCellNodalData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::extractToCellNodalData </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>cellNodalDataPtr</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get cell level nodal data from process level nodal data. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">nodalData</td><td>process level nodal data, the multivector should already have ghost data and constraints should have been applied. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">cellNodalDataPtr</td><td>Cell level nodal values, indexed by [iCell * d_nDofsPerCell * d_nVectors + iDoF * d_nVectors + iVec]. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="af869ccd152a4c2bfdc69ecc5436a36d9" name="af869ccd152a4c2bfdc69ecc5436a36d9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af869ccd152a4c2bfdc69ecc5436a36d9">&#9670;&#160;</a></span>extractToCellNodalDataKernel()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::extractToCellNodalDataKernel </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>cellNodalDataPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRange</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get cell level nodal data from process level nodal data. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">nodalData</td><td>process level nodal data, the multivector should already have ghost data and constraints should have been applied. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">cellNodalDataPtr</td><td>Cell level nodal values, indexed by [iCell * d_nDofsPerCell * d_nVectors + iDoF * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellRange</td><td>the range of cells for which extraction has to be done. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a26ca26086d706e46309c84761e6aecfd" name="a26ca26086d706e46309c84761e6aecfd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a26ca26086d706e46309c84761e6aecfd">&#9670;&#160;</a></span>getDofHandler()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getDofHandler </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return the underlying deal.II dofhandler object. </p>
+
+</div>
+</div>
+<a id="add25136d4af4af94a9d884d5a5260d34" name="add25136d4af4af94a9d884d5a5260d34"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#add25136d4af4af94a9d884d5a5260d34">&#9670;&#160;</a></span>getMultiVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getMultiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>vecBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>index</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Gets scratch multivectors. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">vecBlockSize</td><td>Number of vectors in the multivector. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">numMultiVecs</td><td>index of the multivector among those with the same vecBlockSize. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ac55998b99e5823d76c16395cae010aa6" name="ac55998b99e5823d76c16395cae010aa6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac55998b99e5823d76c16395cae010aa6">&#9670;&#160;</a></span>init() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceSrc&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::init </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsSrc</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>fills required data structures from another FEBasisOperations object </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">basisOperationsSrc</td><td>Source FEBasisOperations object. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aab844ef88af3deb52f82464d79d73c17" name="aab844ef88af3deb52f82464d79d73c17"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aab844ef88af3deb52f82464d79d73c17">&#9670;&#160;</a></span>init() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::init </td>
+          <td>(</td>
+          <td class="paramtype">dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintsVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerID</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureID</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>updateFlags</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>fills required data structures for the given dofHandlerID </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">matrixFreeData</td><td>MatrixFree object. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">constraintsVector</td><td>std::vector of AffineConstraints, should be the same vector which was passed for the construction of the given MatrixFree object. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dofHandlerID</td><td>dofHandler index to be used for getting data from the MatrixFree object. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">quadratureID</td><td>std::vector of quadratureIDs to be used, should be the same IDs which were used during the construction of the given MatrixFree object. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a309cbe7cc8637063880fd934b43c139c" name="a309cbe7cc8637063880fd934b43c139c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a309cbe7cc8637063880fd934b43c139c">&#9670;&#160;</a></span>initializeConstraints()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initializeConstraints </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Initializes the constraintMatrixInfo object. </p>
+
+</div>
+</div>
+<a id="ad23d66c29a340d766151d415145e260b" name="ad23d66c29a340d766151d415145e260b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad23d66c29a340d766151d415145e260b">&#9670;&#160;</a></span>initializeFlattenedIndexMaps()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initializeFlattenedIndexMaps </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Initializes indexset maps from process level indices to cell level indices for multivectors. </p>
+
+</div>
+</div>
+<a id="ad5942afe149a14f20b9909cadc48b014" name="ad5942afe149a14f20b9909cadc48b014"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad5942afe149a14f20b9909cadc48b014">&#9670;&#160;</a></span>initializeIndexMaps()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initializeIndexMaps </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Initializes indexset maps from process level indices to cell level indices for a single vector, also initializes cell index to cellid map. </p>
+
+</div>
+</div>
+<a id="a1de6b0d13f6040140452081df5b50b16" name="a1de6b0d13f6040140452081df5b50b16"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1de6b0d13f6040140452081df5b50b16">&#9670;&#160;</a></span>initializeMPIPattern()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initializeMPIPattern </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructs the MPIPatternP2P object. </p>
+
+</div>
+</div>
+<a id="aba877d7052542a0ca452a8793c3cfcc9" name="aba877d7052542a0ca452a8793c3cfcc9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba877d7052542a0ca452a8793c3cfcc9">&#9670;&#160;</a></span>initializeShapeFunctionAndJacobianBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initializeShapeFunctionAndJacobianBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Fill the shape function data and jacobian data in the ValueTypeBasisData datatype. </p>
+
+</div>
+</div>
+<a id="ab3e94bdf3482ef18d7344d23666cb006" name="ab3e94bdf3482ef18d7344d23666cb006"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab3e94bdf3482ef18d7344d23666cb006">&#9670;&#160;</a></span>initializeShapeFunctionAndJacobianData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initializeShapeFunctionAndJacobianData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Fill the shape function data and jacobian data in the ValueTypeBasisCoeff datatype. </p>
+
+</div>
+</div>
+<a id="a272c71dd38da86d603e24334d2bc7593" name="a272c71dd38da86d603e24334d2bc7593"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a272c71dd38da86d603e24334d2bc7593">&#9670;&#160;</a></span>integrateWithBasis()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::integrateWithBasis </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureGradients</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalData</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Integrate cell level quadrature data times shape functions to process level nodal data. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">quadratureValues</td><td>Cell level quadrature values, indexed by [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">quadratureGradients</td><td>Cell level quadrature gradients, indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">nodalData</td><td>process level nodal data. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a86511d0a5562d4e44594ca9f86c7b91c" name="a86511d0a5562d4e44594ca9f86c7b91c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a86511d0a5562d4e44594ca9f86c7b91c">&#9670;&#160;</a></span>integrateWithBasisKernel()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::integrateWithBasisKernel </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureGradients</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRange</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Integrate cell level quadrature data times shape functions to process level nodal data. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">quadratureValues</td><td>Cell level quadrature values, indexed by [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">quadratureGradients</td><td>Cell level quadrature gradients, indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">nodalData</td><td>process level nodal data. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellRange</td><td>the range of cells for which integration has to be done. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a202b1890c0ea94db65a9d55655c52891" name="a202b1890c0ea94db65a9d55655c52891"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a202b1890c0ea94db65a9d55655c52891">&#9670;&#160;</a></span>interpolate()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::interpolate </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureGradients</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NULL</a></span></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Interpolate process level nodal data to cell level quadrature data. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">nodalData</td><td>process level nodal data, the multivector should already have ghost data and constraints should have been applied. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureValues</td><td>Cell level quadrature values, indexed by [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureGradients</td><td>Cell level quadrature gradients, indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="afcd968fdd6426a5ae17019fd72820f5a" name="afcd968fdd6426a5ae17019fd72820f5a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afcd968fdd6426a5ae17019fd72820f5a">&#9670;&#160;</a></span>interpolateKernel() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::interpolateKernel </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureGradients</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRange</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Interpolate process level nodal data to cell level quadrature data. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">nodalData</td><td>process level nodal data, the multivector should already have ghost data and constraints should have been applied. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureValues</td><td>Cell level quadrature values, indexed by [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureGradients</td><td>Cell level quadrature gradients, indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellRange</td><td>the range of cells for which interpolation has to be done. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a76b6b0ec3e442acf25a6ca43dd32162c" name="a76b6b0ec3e442acf25a6ca43dd32162c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a76b6b0ec3e442acf25a6ca43dd32162c">&#9670;&#160;</a></span>interpolateKernel() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::interpolateKernel </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>nodalData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> *</td>          <td class="paramname"><span class="paramname"><em>quadratureGradients</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRange</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Interpolate cell level nodal data to cell level quadrature data. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">nodalData</td><td>cell level nodal data, the multivector should already have ghost data and constraints should have been applied. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureValues</td><td>Cell level quadrature values, indexed by [iCell * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureGradients</td><td>Cell level quadrature gradients, indexed by [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellRange</td><td>the range of cells for which interpolation has to be done. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a41bc92182d3bf1269f5417797f7d7536" name="a41bc92182d3bf1269f5417797f7d7536"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a41bc92182d3bf1269f5417797f7d7536">&#9670;&#160;</a></span>inverseJacobians()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::inverseJacobians </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Inverse Jacobian matrices, for cartesian cells returns the diagonal elements of the inverse Jacobian matrices for each cell, for affine cells returns the 3x3 inverse Jacobians for each cell otherwise returns the 3x3 inverse Jacobians at each quad point for each cell. </p>
+
+</div>
+</div>
+<a id="a461f57651be421aa539432f2412860b7" name="a461f57651be421aa539432f2412860b7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a461f57651be421aa539432f2412860b7">&#9670;&#160;</a></span>inverseJacobiansBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::inverseJacobiansBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Inverse Jacobian matrices in ValueTypeBasisData, for cartesian cells returns the diagonal elements of the inverse Jacobian matrices for each cell, for affine cells returns the 3x3 inverse Jacobians for each cell otherwise returns the 3x3 inverse Jacobians at each quad point for each cell. </p>
+
+</div>
+</div>
+<a id="aab1158bee90ca82f173b4f217e305751" name="aab1158bee90ca82f173b4f217e305751"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aab1158bee90ca82f173b4f217e305751">&#9670;&#160;</a></span>inverseMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::inverseMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Inverse sqrt diagonal mass matrix in ValueTypeBasisCoeff. </p>
+
+</div>
+</div>
+<a id="adf406f0b0bab3d1544750ec80588e7b7" name="adf406f0b0bab3d1544750ec80588e7b7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adf406f0b0bab3d1544750ec80588e7b7">&#9670;&#160;</a></span>inverseMassVectorBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::inverseMassVectorBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Inverse diagonal mass matrix in ValueTypeBasisData. </p>
+
+</div>
+</div>
+<a id="a10148c4fc69b04325bb72bf95898b7ff" name="a10148c4fc69b04325bb72bf95898b7ff"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a10148c4fc69b04325bb72bf95898b7ff">&#9670;&#160;</a></span>inverseSqrtMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::inverseSqrtMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Inverse sqrt diagonal mass matrix in ValueTypeBasisCoeff. </p>
+
+</div>
+</div>
+<a id="a0a3362bf22d011d318b6824146b23c02" name="a0a3362bf22d011d318b6824146b23c02"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0a3362bf22d011d318b6824146b23c02">&#9670;&#160;</a></span>inverseSqrtMassVectorBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::inverseSqrtMassVectorBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Inverse sqrt diagonal mass matrix in ValueTypeBasisData. </p>
+
+</div>
+</div>
+<a id="a801f0d7f73b94cf4d8bbb8e60f6d9088" name="a801f0d7f73b94cf4d8bbb8e60f6d9088"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a801f0d7f73b94cf4d8bbb8e60f6d9088">&#9670;&#160;</a></span>JxW()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::JxW </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>determinant of Jacobian times the quadrature weight at each quad point for each cell. </p>
+
+</div>
+</div>
+<a id="ac2bf2d374394255639a0a7650112c11a" name="ac2bf2d374394255639a0a7650112c11a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac2bf2d374394255639a0a7650112c11a">&#9670;&#160;</a></span>JxWBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::JxWBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>determinant of Jacobian times the quadrature weight in ValueTypeBasisData at each quad point for each cell. </p>
+
+</div>
+</div>
+<a id="a0689af03d17d42c4a1b1e30a0902dfe2" name="a0689af03d17d42c4a1b1e30a0902dfe2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0689af03d17d42c4a1b1e30a0902dfe2">&#9670;&#160;</a></span>massVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::massVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>diagonal mass matrix in ValueTypeBasisCoeff </p>
+
+</div>
+</div>
+<a id="a60133f0eed7281470f267b18bf584696" name="a60133f0eed7281470f267b18bf584696"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a60133f0eed7281470f267b18bf584696">&#9670;&#160;</a></span>massVectorBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::massVectorBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>diagonal mass matrix in ValueTypeBasisData </p>
+
+</div>
+</div>
+<a id="af7bd51a3a6146ec5d94bf4de738ec6e8" name="af7bd51a3a6146ec5d94bf4de738ec6e8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af7bd51a3a6146ec5d94bf4de738ec6e8">&#9670;&#160;</a></span>matrixFreeData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::matrixFreeData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return the underlying deal.II matrixfree object. </p>
+
+</div>
+</div>
+<a id="a8038aba6dff161be6faa2dffe0cd7aed" name="a8038aba6dff161be6faa2dffe0cd7aed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8038aba6dff161be6faa2dffe0cd7aed">&#9670;&#160;</a></span>nCells()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::nCells </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Number of locally owned cells on the current processor. </p>
+
+</div>
+</div>
+<a id="abf087d5350a4a461df31596570eeb529" name="abf087d5350a4a461df31596570eeb529"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abf087d5350a4a461df31596570eeb529">&#9670;&#160;</a></span>nDofsPerCell()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::nDofsPerCell </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Number of DoFs per cell for the dofHandlerID set in init. </p>
+
+</div>
+</div>
+<a id="affa4970ca92f2e17df8666042aac7b8a" name="affa4970ca92f2e17df8666042aac7b8a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#affa4970ca92f2e17df8666042aac7b8a">&#9670;&#160;</a></span>nOwnedDofs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::nOwnedDofs </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Number of locally owned DoFs on the current processor. </p>
+
+</div>
+</div>
+<a id="a11e568f61bd04e68e6cc855ca9f446cd" name="a11e568f61bd04e68e6cc855ca9f446cd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a11e568f61bd04e68e6cc855ca9f446cd">&#9670;&#160;</a></span>nQuadsPerCell()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::nQuadsPerCell </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Number of quadrature points per cell for the quadratureID set in reinit. </p>
+
+</div>
+</div>
+<a id="aa3a9e40ced6c16218300fd906d89bf6c" name="aa3a9e40ced6c16218300fd906d89bf6c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa3a9e40ced6c16218300fd906d89bf6c">&#9670;&#160;</a></span>nRelaventDofs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::nRelaventDofs </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Number of DoFs on the current processor, locally owned + ghosts. </p>
+
+</div>
+</div>
+<a id="a0835948b8ed283252d137bea307ca3e0" name="a0835948b8ed283252d137bea307ca3e0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0835948b8ed283252d137bea307ca3e0">&#9670;&#160;</a></span>quadPoints()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::quadPoints </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>quad point coordinates for each cell. </p>
+
+</div>
+</div>
+<a id="a2555fdd844fad949d7d75a841ec9cbad" name="a2555fdd844fad949d7d75a841ec9cbad"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2555fdd844fad949d7d75a841ec9cbad">&#9670;&#160;</a></span>reinit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>vecBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>cellBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureID</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isResizeTempStorageForInerpolation</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isResizeTempStorageForCellMatrices</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>sets internal variables and optionally resizes internal temp storage for interpolation operations </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">vecBlockSize</td><td>block size to used for operations on vectors, this has to be set to the exact value before any such operations are called. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">cellBlockSize</td><td>block size to used for cells, this has to be set to a value greater than or equal to the required value before any such operations are called </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">quadratureID</td><td>Quadrature index to be used. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">isResizeTempStorage</td><td>whether to resize internal tempstorage. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a6026d5afb2ab06ce56e99998079cd1d9" name="a6026d5afb2ab06ce56e99998079cd1d9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6026d5afb2ab06ce56e99998079cd1d9">&#9670;&#160;</a></span>reinitializeConstraints()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reinitializeConstraints </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintsVector</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Reinitializes the constraintMatrixInfo object. </p>
+
+</div>
+</div>
+<a id="a486122211d001f6d82c77176540784f6" name="a486122211d001f6d82c77176540784f6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a486122211d001f6d82c77176540784f6">&#9670;&#160;</a></span>resizeTempStorage()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::resizeTempStorage </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isResizeTempStorageForInerpolation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isResizeTempStorageForCellMatrices</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Resizes the internal temp storage to be sufficient for the vector and cell block sizes provided in reinit. </p>
+
+</div>
+</div>
+<a id="a4c39e8dc65470249cc63a83053443859" name="a4c39e8dc65470249cc63a83053443859"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4c39e8dc65470249cc63a83053443859">&#9670;&#160;</a></span>shapeFunctionBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::shapeFunctionBasisData </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>transpose</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Shape function values at quadrature points in ValueTypeBasisData. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">transpose</td><td>if false the the data is indexed as [iQuad * d_nDofsPerCell + iNode] and if true it is indexed as [iNode * d_nQuadsPerCell + iQuad]. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="af1c510984eb0b62540b6a3fd321babe5" name="af1c510984eb0b62540b6a3fd321babe5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af1c510984eb0b62540b6a3fd321babe5">&#9670;&#160;</a></span>shapeFunctionData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::shapeFunctionData </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>transpose</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Shape function values at quadrature points. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">transpose</td><td>if false the the data is indexed as [iQuad * d_nDofsPerCell + iNode] and if true it is indexed as [iNode * d_nQuadsPerCell + iQuad]. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="af6e5362d54d03bd387b8cb12447b851e" name="af6e5362d54d03bd387b8cb12447b851e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af6e5362d54d03bd387b8cb12447b851e">&#9670;&#160;</a></span>shapeFunctionGradientBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::shapeFunctionGradientBasisData </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>transpose</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Shape function gradient values at quadrature points in ValueTypeBasisData. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">transpose</td><td>if false the the data is indexed as [iDim * d_nQuadsPerCell * d_nDofsPerCell + iQuad * d_nDofsPerCell + iNode] and if true it is indexed as [iDim * d_nQuadsPerCell * d_nDofsPerCell + iNode * d_nQuadsPerCell + iQuad]. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a6d30e6517f8eb90d6ba6c4ff19b5932f" name="a6d30e6517f8eb90d6ba6c4ff19b5932f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6d30e6517f8eb90d6ba6c4ff19b5932f">&#9670;&#160;</a></span>shapeFunctionGradientData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::shapeFunctionGradientData </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>transpose</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Shape function gradient values at quadrature points. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">transpose</td><td>if false the the data is indexed as [iDim * d_nQuadsPerCell * d_nDofsPerCell + iQuad * d_nDofsPerCell + iNode] and if true it is indexed as [iDim * d_nQuadsPerCell * d_nDofsPerCell + iNode * d_nQuadsPerCell + iQuad]. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a7aaf5c5d938594f16b9d59cc2ac4cd98" name="a7aaf5c5d938594f16b9d59cc2ac4cd98"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7aaf5c5d938594f16b9d59cc2ac4cd98">&#9670;&#160;</a></span>sqrtMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">auto</a> &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::sqrtMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>sqrt diagonal mass matrix in ValueTypeBasisCoeff </p>
+
+</div>
+</div>
+<a id="ae1f68723dc3a7c14b7dac7f97be56eee" name="ae1f68723dc3a7c14b7dac7f97be56eee"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae1f68723dc3a7c14b7dac7f97be56eee">&#9670;&#160;</a></span>sqrtMassVectorBasisData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::sqrtMassVectorBasisData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>sqrt diagonal mass matrix in ValueTypeBasisData </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a1424645e0b762a66472682fd64df14a7" name="a1424645e0b762a66472682fd64df14a7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1424645e0b762a66472682fd64df14a7">&#9670;&#160;</a></span>areAllCellsAffine</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::areAllCellsAffine</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aca9e6e3a1024e9ace1a34e6a3584987f" name="aca9e6e3a1024e9ace1a34e6a3584987f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aca9e6e3a1024e9ace1a34e6a3584987f">&#9670;&#160;</a></span>areAllCellsCartesian</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::areAllCellsCartesian</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a47e769f046a0cc59e6459a454da6db36" name="a47e769f046a0cc59e6459a454da6db36"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a47e769f046a0cc59e6459a454da6db36">&#9670;&#160;</a></span>d_BLASWrapperPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_BLASWrapperPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a164c6e44df33271c7e8325b7cdfe16de" name="a164c6e44df33271c7e8325b7cdfe16de"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a164c6e44df33271c7e8325b7cdfe16de">&#9670;&#160;</a></span>d_cellDofIndexToProcessDofIndexMap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellDofIndexToProcessDofIndexMap</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a290d68bb7630238c6dbb21f5a0e47bdb" name="a290d68bb7630238c6dbb21f5a0e47bdb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a290d68bb7630238c6dbb21f5a0e47bdb">&#9670;&#160;</a></span>d_cellIdToCellIndexMap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellIdToCellIndexMap</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6f0d14225d381da9d3b40aa7ee4a233f" name="a6f0d14225d381da9d3b40aa7ee4a233f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6f0d14225d381da9d3b40aa7ee4a233f">&#9670;&#160;</a></span>d_cellIndexToCellIdMap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::CellId&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellIndexToCellIdMap</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a22a8f925123b12941e311c915a6e8564" name="a22a8f925123b12941e311c915a6e8564"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a22a8f925123b12941e311c915a6e8564">&#9670;&#160;</a></span>d_cellInverseMassVectorBasisType</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellInverseMassVectorBasisType</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="abbc5934631220b69d512534c10e61bb0" name="abbc5934631220b69d512534c10e61bb0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abbc5934631220b69d512534c10e61bb0">&#9670;&#160;</a></span>d_cellInverseMassVectorCoeffType</h2>
+
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+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellInverseMassVectorCoeffType</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
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+</div>
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+<a id="a8942e4508271f0b2bee1d49811bf3472" name="a8942e4508271f0b2bee1d49811bf3472"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8942e4508271f0b2bee1d49811bf3472">&#9670;&#160;</a></span>d_cellInverseSqrtMassVectorBasisType</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
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+        </tr>
+      </table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="aaa6cf9f43835c85c46aa32b7a9eb4cd9" name="aaa6cf9f43835c85c46aa32b7a9eb4cd9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaa6cf9f43835c85c46aa32b7a9eb4cd9">&#9670;&#160;</a></span>d_cellInverseSqrtMassVectorCoeffType</h2>
+
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dofHandlerID</td>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_flattenedCellDofIndexToProcessDofIndexMap</td>
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+</div><div class="memdoc">
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+</div>
+<a id="ae1b66a03fb2865602c6d25980e711062" name="ae1b66a03fb2865602c6d25980e711062"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae1b66a03fb2865602c6d25980e711062">&#9670;&#160;</a></span>d_inverseJacobianBasisData</h2>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_inverseJacobianBasisData</td>
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+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#ad9501d82d85fef0f6c6bb9b0ec710eed">&#9670;&#160;</a></span>d_inverseJacobianData</h2>
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+<div class="memitem">
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+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_inverseJacobianData</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a977447dca3eed9fc1d7aa19be27ec978">&#9670;&#160;</a></span>d_inverseMassVectorBasisType</h2>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_inverseMassVectorBasisType</td>
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+</div><div class="memdoc">
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_inverseMassVectorCoeffType</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a4fd9de851528ff56497f625902a8576f">&#9670;&#160;</a></span>d_inverseSqrtMassVectorBasisType</h2>
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_inverseSqrtMassVectorBasisType</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a15028dbbf5215f6d3cd65a5666e62e6a">&#9670;&#160;</a></span>d_inverseSqrtMassVectorCoeffType</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_inverseSqrtMassVectorCoeffType</td>
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+</div><div class="memdoc">
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+</div>
+<a id="aac62adc59654093c9e5038ca67f52048" name="aac62adc59654093c9e5038ca67f52048"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac62adc59654093c9e5038ca67f52048">&#9670;&#160;</a></span>d_JxWBasisData</h2>
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+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_JxWBasisData</td>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a352d87046945ee787cbc1b5537562665" name="a352d87046945ee787cbc1b5537562665"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a352d87046945ee787cbc1b5537562665">&#9670;&#160;</a></span>d_JxWData</h2>
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+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_JxWData</td>
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+</div><div class="memdoc">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_locallyOwnedSize</td>
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+</div><div class="memdoc">
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+<a id="ad019a2bb7c896cb1ccd5b20259588302" name="ad019a2bb7c896cb1ccd5b20259588302"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad019a2bb7c896cb1ccd5b20259588302">&#9670;&#160;</a></span>d_localSize</h2>
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+      <table class="memname">
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+      <table class="memname">
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+      <table class="memname">
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+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nQuadsPerCell</td>
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+      <table class="memname">
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+      <table class="memname">
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+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_quadPoints</td>
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+      <table class="memname">
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+</div><div class="memdoc">
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+<a id="ac2d2a2bfb434f15a5082feef102e5815" name="ac2d2a2bfb434f15a5082feef102e5815"></a>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_shapeFunctionBasisData</td>
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+</div><div class="memdoc">
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+</div>
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+<a id="afe863f23b945b6f698994da0ecd481d3" name="afe863f23b945b6f698994da0ecd481d3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afe863f23b945b6f698994da0ecd481d3">&#9670;&#160;</a></span>d_shapeFunctionBasisDataTranspose</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_shapeFunctionBasisDataTranspose</td>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="aa73e4b5778e261d41d1eef52d645d721" name="aa73e4b5778e261d41d1eef52d645d721"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa73e4b5778e261d41d1eef52d645d721">&#9670;&#160;</a></span>d_shapeFunctionData</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_shapeFunctionData</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad90033cf29e9de18e0d61ad0312dfda9" name="ad90033cf29e9de18e0d61ad0312dfda9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad90033cf29e9de18e0d61ad0312dfda9">&#9670;&#160;</a></span>d_shapeFunctionDataTranspose</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_shapeFunctionDataTranspose</td>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a9a0d7bb14b2d23a1348885dcc2d8beed" name="a9a0d7bb14b2d23a1348885dcc2d8beed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9a0d7bb14b2d23a1348885dcc2d8beed">&#9670;&#160;</a></span>d_shapeFunctionGradientBasisData</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_shapeFunctionGradientBasisData</td>
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+      </table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a917664aa715bf37f4f5a107586549b4d" name="a917664aa715bf37f4f5a107586549b4d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a917664aa715bf37f4f5a107586549b4d">&#9670;&#160;</a></span>d_shapeFunctionGradientBasisDataTranspose</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_shapeFunctionGradientBasisDataTranspose</td>
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+</div>
+</div>
+<a id="a3d06a629bacfddba8c4c1ce87913e049" name="a3d06a629bacfddba8c4c1ce87913e049"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3d06a629bacfddba8c4c1ce87913e049">&#9670;&#160;</a></span>d_shapeFunctionGradientData</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
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+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_shapeFunctionGradientData</td>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="aa22dca224c2cf04fb764553e1a5b9698" name="aa22dca224c2cf04fb764553e1a5b9698"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa22dca224c2cf04fb764553e1a5b9698">&#9670;&#160;</a></span>d_shapeFunctionGradientDataInternalLayout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
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+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_shapeFunctionGradientDataInternalLayout</td>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="af1df3c89362e6c44a60cfa00cd82850c" name="af1df3c89362e6c44a60cfa00cd82850c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af1df3c89362e6c44a60cfa00cd82850c">&#9670;&#160;</a></span>d_shapeFunctionGradientDataTranspose</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_shapeFunctionGradientDataTranspose</td>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a6b92365a09b17a5df561f0fbaca49fcd" name="a6b92365a09b17a5df561f0fbaca49fcd"></a>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_sqrtMassVectorCoeffType</td>
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+<a id="a7427a1ecd87ab437a32aa8019e5a62f8" name="a7427a1ecd87ab437a32aa8019e5a62f8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7427a1ecd87ab437a32aa8019e5a62f8">&#9670;&#160;</a></span>d_updateFlags</h2>
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+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe_1_1basis.html#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_updateFlags</td>
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+</div>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="aec528cf08aacb3ab02fb11a13968dbce" name="aec528cf08aacb3ab02fb11a13968dbce"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aec528cf08aacb3ab02fb11a13968dbce">&#9670;&#160;</a></span>scratchMultiVectors</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">mutable</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+<a id="a228ab89933cd47940c6f08960db2a8cd" name="a228ab89933cd47940c6f08960db2a8cd"></a>
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::tempCellGradientsBlock</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">mutable</span><span class="mlabel">protected</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a4d30aed0667d4d5a4d6599d8f5aa7097" name="a4d30aed0667d4d5a4d6599d8f5aa7097"></a>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::tempCellGradientsBlock2</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#adfe8a8befcd60346d266771f7a7fd34a">&#9670;&#160;</a></span>tempCellMatrixBlock</h2>
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+<div class="memitem">
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+<div class="memtemplate">
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+      <table class="memname">
+        <tr>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#acc268d98b40e5f269e206a868430aa68">&#9670;&#160;</a></span>tempCellNodalData</h2>
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+      <table class="memname">
+        <tr>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">mutable</span><span class="mlabel">protected</span></span>  </td>
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+</div><div class="memdoc">
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
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+</div><div class="memdoc">
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+<a id="a9e2e8d2e8e874783a09ba5a22a2483da" name="a9e2e8d2e8e874783a09ba5a22a2483da"></a>
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+<div class="memtemplate">
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::tempQuadratureGradientsData</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
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+</div>
+<a id="aecfc883a9da0d63b45f3f2357a39e936" name="aecfc883a9da0d63b45f3f2357a39e936"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aecfc883a9da0d63b45f3f2357a39e936">&#9670;&#160;</a></span>tempQuadratureGradientsDataNonAffine</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::tempQuadratureGradientsDataNonAffine</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9f19fc44456e7d05d31fbb5876ee0768" name="a9f19fc44456e7d05d31fbb5876ee0768"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9f19fc44456e7d05d31fbb5876ee0768">&#9670;&#160;</a></span>zeroIndexVec</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisCoeff</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeBasisData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::zeroIndexVec</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">mutable</span><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<title>DFT-FE: Member List</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
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+<link href="doxygen.css" rel="stylesheet" type="text/css" />
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">cgPRPNonLinearSolver</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::cgPRPNonLinearSolver Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aac1c94491ec3af84a823082eac62e856">cgPRPNonLinearSolver</a>(const unsigned int maxNumberIterations, const unsigned int debugLevel, const MPI_Comm &amp;mpi_comm_parent, const double lineSearchTolerance=1.0e-6, const unsigned int lineSearchMaxIterations=10, const double lineSeachDampingParameter=1.0, const double maxIncrementSolLinf=1e+6, const bool isCurvatureOnlyLineSearchStoppingCondition=false)</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e148abbafa347569ce898ee0252c5af">computeDeltaD</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a26f389399477411e2bd73cc0434442bf">computeDeltas</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ae775910470c51a65a373b4ff70011ad5">computeEta</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a124bb0c681b685fa3ccff00b8dc1d4d2">computeResidualL2Norm</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7bb90f7e15efc7aad6a2ddab565eb60a">computeTotalNumberUnknowns</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a631af583436505c49bef2ab2c9ab6428">d_alphaChk</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2bbbe4de7f78e7167eee8bc6912724d5">d_beta</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a1e07d27c3d258364f2a3ac8fcb4a8369">d_conjugateDirection</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">d_debugLevel</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aa8b5eb8db4a2bef62b290e77ef579b62">d_deltaMid</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a92100670185950b1999ef4b6440e7976">d_deltaNew</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2ee7dacce21c26cc4c4f3902612e6940">d_deltaOld</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a75443c183389a12a699ff6ef877104c7">d_eta</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a199816c55b7c868101570a2de47ac09d">d_etaAlphaZeroChk</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2f0125f79752692319953f719bac2c8d">d_etaChk</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad9872f6748abe451b429876608c5b7bc">d_etaPChk</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a4a9a3d7790de5e021ebed763d18860c6">d_functionalValueAfterAlphUpdateChk</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a1f96a445239776cfffdba6ec989726ab">d_functionValueChk</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad53a9cda238ee0d2d8cf69051e9163dc">d_gradient</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a19e32314d9a5b17267e5d5aef39c7f9d">d_gradMax</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#abe84a79c9cd09527fa5ec9e55f180ed2">d_isCGRestartDueToLargeIncrement</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a93a473fa34cd529ee78531857241369f">d_isCurvatureOnlyLineSearchStoppingCondition</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6b0321afee22f5656aed55945e0237c6">d_iter</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aa9ab3ee1426bbc28ccf09d76fc45bfc8">d_lineSearchDampingParameter</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e22714dbd8a2aa6e7cb031850501f0e">d_lineSearchMaxIterations</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9239f33841bba07d23cd225069f345d1">d_lineSearchRestartIterChk</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a4546110c4fbe7f1c698592c737dde676">d_lineSearchTolerance</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">d_maxNumberIterations</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a3dcc22256c9459a63d2282c1b337efca">d_maxSolutionIncrementLinf</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#af7d8a883dc0daa96af10c157d6dadb8f">d_numberUnknowns</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a616647c3f1d5ea38a7ba386fe7e12041">d_steepestDirectionOld</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">d_tolerance</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad2d102da90772d1ad75e0e00e275c5cc">d_unknownCountFlag</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a76eb505985431b805caec2dda244c8ee">d_useSingleAtomSolutionsInitialGuess</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">FAILURE</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ad03efe1123327c6f3fb0e6751bc389a1">getDebugLevel</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a6bd53949604d87d3ebd24802155a0289">getMaximumNumberIterations</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a86a71cd616e82b4fc4a010447ae4cb0b">getTolerance</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9b7d95a108a92a9f36ce976bf0d781f5">initializeDirection</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a20da76a8080aeaf04af92bf1cb83b5dd">lineSearch</a>(nonlinearSolverProblem &amp;problem, const double tolerance, const unsigned int maxNumberIterations, const unsigned int debugLevel, const std::string checkpointFileName=&quot;&quot;, const int startingIter=-1, const bool isCheckpointRestart=false)</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728">LINESEARCH_FAILED</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad8fbc76d611accc76c20c3901a8ccb52">load</a>(const std::string &amp;checkpointFileName)</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">MAX_ITER_REACHED</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a96944d9e79bf6ccf38e86b6da366e190">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a734b7f3dca0af43a51171dde38813feb">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">nonLinearSolver</a>(const unsigned int debugLevel, const unsigned int maxNumberIterations, const double tolerance=0)</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9c4c297c5a84d7b5b0a152213b1bd601">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">RESTART</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">ReturnValueType</a> enum name</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a189f6b2553901b5c64160b0b7be40f9a">save</a>(const std::string &amp;checkpointFileName)</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a978ed675629e3570f2e6702a5d9bfcef">solve</a>(nonlinearSolverProblem &amp;problem, const std::string checkpointFileName=&quot;&quot;, const bool restart=false)</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">SUCCESS</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6795bd86340932e093734407d7fbb380">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ab7a2a4652b7421c2e990c6949de40ba5">updateDirection</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ad10d1d9390073a7ad836f7a3dc9b24dc">updateSolution</a>(const double alpha, const std::vector&lt; double &gt; &amp;direction, nonlinearSolverProblem &amp;problem)</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2d423b349da3e8ef803f704c0aa7d1f5">~cgPRPNonLinearSolver</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">dftfe::cgPRPNonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">~nonLinearSolver</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">cgPRPNonLinearSolver</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1cg_p_r_p_non_linear_solver-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::cgPRPNonLinearSolver Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="cg_p_r_p_non_linear_solver_8h_source.html">cgPRPNonLinearSolver.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::cgPRPNonLinearSolver:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1cg_p_r_p_non_linear_solver.png" usemap="#dftfe::cgPRPNonLinearSolver_map" alt=""/>
+  <map id="dftfe::cgPRPNonLinearSolver_map" name="dftfe::cgPRPNonLinearSolver_map">
+<area href="classdftfe_1_1non_linear_solver.html" title="Base class for non-linear algebraic solver." alt="dftfe::nonLinearSolver" shape="rect" coords="0,0,177,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:aac1c94491ec3af84a823082eac62e856" id="r_aac1c94491ec3af84a823082eac62e856"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aac1c94491ec3af84a823082eac62e856">cgPRPNonLinearSolver</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lineSearchTolerance</a>=1.0e-6, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lineSearchMaxIterations</a>=10, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lineSeachDampingParameter</a>=1.0, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxIncrementSolLinf</a>=1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">e</a>+6, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isCurvatureOnlyLineSearchStoppingCondition</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:aac1c94491ec3af84a823082eac62e856"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:aac1c94491ec3af84a823082eac62e856"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2d423b349da3e8ef803f704c0aa7d1f5" id="r_a2d423b349da3e8ef803f704c0aa7d1f5"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2d423b349da3e8ef803f704c0aa7d1f5">~cgPRPNonLinearSolver</a> ()</td></tr>
+<tr class="memdesc:a2d423b349da3e8ef803f704c0aa7d1f5"><td class="mdescLeft">&#160;</td><td class="mdescRight">Destructor.  <br /></td></tr>
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+<tr class="memitem:a96f539da01e5c25ba4dbde71a378f2c4 inherit pro_attribs_classdftfe_1_1non_linear_solver" id="r_a96f539da01e5c25ba4dbde71a378f2c4"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">d_debugLevel</a></td></tr>
+<tr class="memdesc:a96f539da01e5c25ba4dbde71a378f2c4 inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">controls the verbosity of the printing  <br /></td></tr>
+<tr class="separator:a96f539da01e5c25ba4dbde71a378f2c4 inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae5a39fa69e5e7a0d7e691a323d60d7c5 inherit pro_attribs_classdftfe_1_1non_linear_solver" id="r_ae5a39fa69e5e7a0d7e691a323d60d7c5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">d_maxNumberIterations</a></td></tr>
+<tr class="memdesc:ae5a39fa69e5e7a0d7e691a323d60d7c5 inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">maximum number of nonlinear solve iterations  <br /></td></tr>
+<tr class="separator:ae5a39fa69e5e7a0d7e691a323d60d7c5 inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2cd121c1f5cf1df5fbd1b01b3d605ccc inherit pro_attribs_classdftfe_1_1non_linear_solver" id="r_a2cd121c1f5cf1df5fbd1b01b3d605ccc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">d_tolerance</a></td></tr>
+<tr class="memdesc:a2cd121c1f5cf1df5fbd1b01b3d605ccc inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">nonlinear solve stopping tolerance  <br /></td></tr>
+<tr class="separator:a2cd121c1f5cf1df5fbd1b01b3d605ccc inherit pro_attribs_classdftfe_1_1non_linear_solver"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="aac1c94491ec3af84a823082eac62e856" name="aac1c94491ec3af84a823082eac62e856"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac1c94491ec3af84a823082eac62e856">&#9670;&#160;</a></span>cgPRPNonLinearSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::cgPRPNonLinearSolver::cgPRPNonLinearSolver </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>maxNumberIterations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>debugLevel</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>lineSearchTolerance</em><span class="paramdefsep"> = </span><span class="paramdefval">1.0e-6</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lineSearchMaxIterations</em><span class="paramdefsep"> = </span><span class="paramdefval">10</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>lineSeachDampingParameter</em><span class="paramdefsep"> = </span><span class="paramdefval">1.0</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>maxIncrementSolLinf</em><span class="paramdefsep"> = </span><span class="paramdefval">1<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">e</a>+6</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isCurvatureOnlyLineSearchStoppingCondition</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">maxNumberIterations</td><td>Maximum number of iterations. </td></tr>
+    <tr><td class="paramname">debugLevel</td><td>Debug output level: 0 - no debug output 1 - limited debug output 2 - all debug output. </td></tr>
+    <tr><td class="paramname">lineSearchTolerance</td><td>Tolereance required for line search convergence. </td></tr>
+    <tr><td class="paramname">lineSearchMaxIterations</td><td>Maximum number of iterations for the line search. </td></tr>
+    <tr><td class="paramname">lineSearchDampingParameter</td><td>scales the initial line search step </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a2d423b349da3e8ef803f704c0aa7d1f5" name="a2d423b349da3e8ef803f704c0aa7d1f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2d423b349da3e8ef803f704c0aa7d1f5">&#9670;&#160;</a></span>~cgPRPNonLinearSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::cgPRPNonLinearSolver::~cgPRPNonLinearSolver </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a7e148abbafa347569ce898ee0252c5af" name="a7e148abbafa347569ce898ee0252c5af"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7e148abbafa347569ce898ee0252c5af">&#9670;&#160;</a></span>computeDeltaD()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::cgPRPNonLinearSolver::computeDeltaD </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute delta_d and eta_p. </p>
+<dl class="section return"><dt>Returns</dt><dd>Pair containing delta_d and eta_p. </dd></dl>
+
+</div>
+</div>
+<a id="a26f389399477411e2bd73cc0434442bf" name="a26f389399477411e2bd73cc0434442bf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a26f389399477411e2bd73cc0434442bf">&#9670;&#160;</a></span>computeDeltas()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::cgPRPNonLinearSolver::computeDeltas </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute delta new and delta mid. </p>
+
+</div>
+</div>
+<a id="ae775910470c51a65a373b4ff70011ad5" name="ae775910470c51a65a373b4ff70011ad5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae775910470c51a65a373b4ff70011ad5">&#9670;&#160;</a></span>computeEta()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::computeEta </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute eta. </p>
+<dl class="section return"><dt>Returns</dt><dd>Value of eta. </dd></dl>
+
+</div>
+</div>
+<a id="a124bb0c681b685fa3ccff00b8dc1d4d2" name="a124bb0c681b685fa3ccff00b8dc1d4d2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a124bb0c681b685fa3ccff00b8dc1d4d2">&#9670;&#160;</a></span>computeResidualL2Norm()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::computeResidualL2Norm </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute residual L2-norm. </p>
+<dl class="section return"><dt>Returns</dt><dd>Value of the residual L2-norm. </dd></dl>
+
+</div>
+</div>
+<a id="a7bb90f7e15efc7aad6a2ddab565eb60a" name="a7bb90f7e15efc7aad6a2ddab565eb60a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7bb90f7e15efc7aad6a2ddab565eb60a">&#9670;&#160;</a></span>computeTotalNumberUnknowns()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::cgPRPNonLinearSolver::computeTotalNumberUnknowns </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute the total number of unknowns in all processors. </p>
+<dl class="section return"><dt>Returns</dt><dd>Number of unknowns in all processors. </dd></dl>
+
+</div>
+</div>
+<a id="a9b7d95a108a92a9f36ce976bf0d781f5" name="a9b7d95a108a92a9f36ce976bf0d781f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9b7d95a108a92a9f36ce976bf0d781f5">&#9670;&#160;</a></span>initializeDirection()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::cgPRPNonLinearSolver::initializeDirection </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Initialize direction. </p>
+
+</div>
+</div>
+<a id="a20da76a8080aeaf04af92bf1cb83b5dd" name="a20da76a8080aeaf04af92bf1cb83b5dd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a20da76a8080aeaf04af92bf1cb83b5dd">&#9670;&#160;</a></span>lineSearch()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">nonLinearSolver::ReturnValueType</a> dftfe::cgPRPNonLinearSolver::lineSearch </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>tolerance</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>maxNumberIterations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>debugLevel</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>startingIter</em><span class="paramdefsep"> = </span><span class="paramdefval">-1</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isCheckpointRestart</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Perform line search. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">problem</td><td>nonlinearSolverProblem object (functor) to compute energy and forces. </td></tr>
+    <tr><td class="paramname">tolerance</td><td>Tolerance (relative) required for convergence. </td></tr>
+    <tr><td class="paramname">maxNumberIterations</td><td>Maximum number of iterations. </td></tr>
+    <tr><td class="paramname">debugLevel</td><td>Debug output level: 0 - no debug output 1 - limited debug output 2 - all debug output.</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>Return value indicating success or failure. </dd></dl>
+
+</div>
+</div>
+<a id="ad8fbc76d611accc76c20c3901a8ccb52" name="ad8fbc76d611accc76c20c3901a8ccb52"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad8fbc76d611accc76c20c3901a8ccb52">&#9670;&#160;</a></span>load()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::cgPRPNonLinearSolver::load </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Load cg solver state from checkpoint file. </p>
+
+</div>
+</div>
+<a id="a189f6b2553901b5c64160b0b7be40f9a" name="a189f6b2553901b5c64160b0b7be40f9a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a189f6b2553901b5c64160b0b7be40f9a">&#9670;&#160;</a></span>save()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::cgPRPNonLinearSolver::save </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Create checkpoint file for current state of the cg solver. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1non_linear_solver.html#aa81440478681e39d87f3665e4a62b7c6">dftfe::nonLinearSolver</a>.</p>
+
+</div>
+</div>
+<a id="a978ed675629e3570f2e6702a5d9bfcef" name="a978ed675629e3570f2e6702a5d9bfcef"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a978ed675629e3570f2e6702a5d9bfcef">&#9670;&#160;</a></span>solve()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">nonLinearSolver::ReturnValueType</a> dftfe::cgPRPNonLinearSolver::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>restart</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Solve non-linear problem using Polak-Ribiere-Polyak nonlinar conjugate gradient method. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">problem[in]</td><td>nonlinearSolverProblem object. </td></tr>
+    <tr><td class="paramname">checkpointFileName[in]</td><td>if string is non-empty, creates checkpoint file named checkpointFileName for every nonlinear iteration. If restart is set to true, checkpointFileName must match the name of the checkpoint file. Empty string will throw an error. </td></tr>
+    <tr><td class="paramname">restart[in]</td><td>boolean specifying whether this is a restart solve using the checkpoint file specified by checkpointFileName. </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>Return value indicating success or failure. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1non_linear_solver.html#a2e2d921bc700a699ba30165cf78d212a">dftfe::nonLinearSolver</a>.</p>
+
+</div>
+</div>
+<a id="ab7a2a4652b7421c2e990c6949de40ba5" name="ab7a2a4652b7421c2e990c6949de40ba5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab7a2a4652b7421c2e990c6949de40ba5">&#9670;&#160;</a></span>updateDirection()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::cgPRPNonLinearSolver::updateDirection </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Update direction. </p>
+
+</div>
+</div>
+<a id="ad10d1d9390073a7ad836f7a3dc9b24dc" name="ad10d1d9390073a7ad836f7a3dc9b24dc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad10d1d9390073a7ad836f7a3dc9b24dc">&#9670;&#160;</a></span>updateSolution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::cgPRPNonLinearSolver::updateSolution </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>direction</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Update solution x -&gt; x + \alpha direction. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">alpha</td><td>Scalar value. </td></tr>
+    <tr><td class="paramname">direction</td><td>Direction vector. </td></tr>
+    <tr><td class="paramname">problem</td><td>nonlinearSolverProblem object.</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>bool true if valid update and false if increment bound exceeded </dd></dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a631af583436505c49bef2ab2c9ab6428" name="a631af583436505c49bef2ab2c9ab6428"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a631af583436505c49bef2ab2c9ab6428">&#9670;&#160;</a></span>d_alphaChk</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_alphaChk</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>line search data </p>
+
+</div>
+</div>
+<a id="a2bbbe4de7f78e7167eee8bc6912724d5" name="a2bbbe4de7f78e7167eee8bc6912724d5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2bbbe4de7f78e7167eee8bc6912724d5">&#9670;&#160;</a></span>d_beta</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_beta</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for beta- the parameter for updating the conjugate direction d_beta = (d_deltaNew - d_deltaMid)/d_deltaOld </p>
+
+</div>
+</div>
+<a id="a1e07d27c3d258364f2a3ac8fcb4a8369" name="a1e07d27c3d258364f2a3ac8fcb4a8369"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1e07d27c3d258364f2a3ac8fcb4a8369">&#9670;&#160;</a></span>d_conjugateDirection</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::cgPRPNonLinearSolver::d_conjugateDirection</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for conjugate direction </p>
+
+</div>
+</div>
+<a id="aa8b5eb8db4a2bef62b290e77ef579b62" name="aa8b5eb8db4a2bef62b290e77ef579b62"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa8b5eb8db4a2bef62b290e77ef579b62">&#9670;&#160;</a></span>d_deltaMid</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_deltaMid</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>intermediate variable for beta computation </p>
+
+</div>
+</div>
+<a id="a92100670185950b1999ef4b6440e7976" name="a92100670185950b1999ef4b6440e7976"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a92100670185950b1999ef4b6440e7976">&#9670;&#160;</a></span>d_deltaNew</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_deltaNew</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>intermediate variable for beta computation </p>
+
+</div>
+</div>
+<a id="a2ee7dacce21c26cc4c4f3902612e6940" name="a2ee7dacce21c26cc4c4f3902612e6940"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2ee7dacce21c26cc4c4f3902612e6940">&#9670;&#160;</a></span>d_deltaOld</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_deltaOld</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>intermediate variable for beta computation </p>
+
+</div>
+</div>
+<a id="a75443c183389a12a699ff6ef877104c7" name="a75443c183389a12a699ff6ef877104c7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a75443c183389a12a699ff6ef877104c7">&#9670;&#160;</a></span>d_eta</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_eta</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>line search data </p>
+
+</div>
+</div>
+<a id="a199816c55b7c868101570a2de47ac09d" name="a199816c55b7c868101570a2de47ac09d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a199816c55b7c868101570a2de47ac09d">&#9670;&#160;</a></span>d_etaAlphaZeroChk</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_etaAlphaZeroChk</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>line search data </p>
+
+</div>
+</div>
+<a id="a2f0125f79752692319953f719bac2c8d" name="a2f0125f79752692319953f719bac2c8d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2f0125f79752692319953f719bac2c8d">&#9670;&#160;</a></span>d_etaChk</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_etaChk</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>line search data </p>
+
+</div>
+</div>
+<a id="ad9872f6748abe451b429876608c5b7bc" name="ad9872f6748abe451b429876608c5b7bc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad9872f6748abe451b429876608c5b7bc">&#9670;&#160;</a></span>d_etaPChk</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_etaPChk</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>line search data </p>
+
+</div>
+</div>
+<a id="a4a9a3d7790de5e021ebed763d18860c6" name="a4a9a3d7790de5e021ebed763d18860c6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4a9a3d7790de5e021ebed763d18860c6">&#9670;&#160;</a></span>d_functionalValueAfterAlphUpdateChk</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_functionalValueAfterAlphUpdateChk</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>line search data </p>
+
+</div>
+</div>
+<a id="a1f96a445239776cfffdba6ec989726ab" name="a1f96a445239776cfffdba6ec989726ab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1f96a445239776cfffdba6ec989726ab">&#9670;&#160;</a></span>d_functionValueChk</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_functionValueChk</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>line search data </p>
+
+</div>
+</div>
+<a id="ad53a9cda238ee0d2d8cf69051e9163dc" name="ad53a9cda238ee0d2d8cf69051e9163dc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad53a9cda238ee0d2d8cf69051e9163dc">&#9670;&#160;</a></span>d_gradient</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::cgPRPNonLinearSolver::d_gradient</td>
+        </tr>
+      </table>
+  </td>
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+<p>storage for the gradient of the nonlinear problem in the current cg step </p>
+
+</div>
+</div>
+<a id="a19e32314d9a5b17267e5d5aef39c7f9d" name="a19e32314d9a5b17267e5d5aef39c7f9d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a19e32314d9a5b17267e5d5aef39c7f9d">&#9670;&#160;</a></span>d_gradMax</h2>
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+<div class="memitem">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_gradMax</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+
+</div>
+</div>
+<a id="abe84a79c9cd09527fa5ec9e55f180ed2" name="abe84a79c9cd09527fa5ec9e55f180ed2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe84a79c9cd09527fa5ec9e55f180ed2">&#9670;&#160;</a></span>d_isCGRestartDueToLargeIncrement</h2>
+
+<div class="memitem">
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::cgPRPNonLinearSolver::d_isCGRestartDueToLargeIncrement</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+<p>flag which restarts the CG if large increment to the solution vector happens during line search </p>
+
+</div>
+</div>
+<a id="a93a473fa34cd529ee78531857241369f" name="a93a473fa34cd529ee78531857241369f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a93a473fa34cd529ee78531857241369f">&#9670;&#160;</a></span>d_isCurvatureOnlyLineSearchStoppingCondition</h2>
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::cgPRPNonLinearSolver::d_isCurvatureOnlyLineSearchStoppingCondition</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6b0321afee22f5656aed55945e0237c6" name="a6b0321afee22f5656aed55945e0237c6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b0321afee22f5656aed55945e0237c6">&#9670;&#160;</a></span>d_iter</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::cgPRPNonLinearSolver::d_iter</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for current nonlinear cg iteration count </p>
+
+</div>
+</div>
+<a id="aa9ab3ee1426bbc28ccf09d76fc45bfc8" name="aa9ab3ee1426bbc28ccf09d76fc45bfc8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa9ab3ee1426bbc28ccf09d76fc45bfc8">&#9670;&#160;</a></span>d_lineSearchDampingParameter</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_lineSearchDampingParameter</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>damping parameter (0,1] to be multiplied with the steepest descent direction, which controls the initial guess to the line search iteration. </p>
+
+</div>
+</div>
+<a id="a7e22714dbd8a2aa6e7cb031850501f0e" name="a7e22714dbd8a2aa6e7cb031850501f0e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7e22714dbd8a2aa6e7cb031850501f0e">&#9670;&#160;</a></span>d_lineSearchMaxIterations</h2>
+
+<div class="memitem">
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::cgPRPNonLinearSolver::d_lineSearchMaxIterations</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>maximum number of line search iterations </p>
+
+</div>
+</div>
+<a id="a9239f33841bba07d23cd225069f345d1" name="a9239f33841bba07d23cd225069f345d1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9239f33841bba07d23cd225069f345d1">&#9670;&#160;</a></span>d_lineSearchRestartIterChk</h2>
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::cgPRPNonLinearSolver::d_lineSearchRestartIterChk</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>line search iter </p>
+
+</div>
+</div>
+<a id="a4546110c4fbe7f1c698592c737dde676" name="a4546110c4fbe7f1c698592c737dde676"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4546110c4fbe7f1c698592c737dde676">&#9670;&#160;</a></span>d_lineSearchTolerance</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_lineSearchTolerance</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>line search stopping tolerance </p>
+
+</div>
+</div>
+<a id="a3dcc22256c9459a63d2282c1b337efca" name="a3dcc22256c9459a63d2282c1b337efca"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3dcc22256c9459a63d2282c1b337efca">&#9670;&#160;</a></span>d_maxSolutionIncrementLinf</h2>
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+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::cgPRPNonLinearSolver::d_maxSolutionIncrementLinf</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>maximum allowed increment (measured as L_{inf}(delta x)) in solution vector beyond which CG is restarted </p>
+
+</div>
+</div>
+<a id="af7d8a883dc0daa96af10c157d6dadb8f" name="af7d8a883dc0daa96af10c157d6dadb8f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af7d8a883dc0daa96af10c157d6dadb8f">&#9670;&#160;</a></span>d_numberUnknowns</h2>
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+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::cgPRPNonLinearSolver::d_numberUnknowns</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for number of unknowns to be solved for in the nonlinear problem </p>
+
+</div>
+</div>
+<a id="a616647c3f1d5ea38a7ba386fe7e12041" name="a616647c3f1d5ea38a7ba386fe7e12041"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a616647c3f1d5ea38a7ba386fe7e12041">&#9670;&#160;</a></span>d_steepestDirectionOld</h2>
+
+<div class="memitem">
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::cgPRPNonLinearSolver::d_steepestDirectionOld</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for the steepest descent direction of the nonlinear problem in the previous cg step </p>
+
+</div>
+</div>
+<a id="ad2d102da90772d1ad75e0e00e275c5cc" name="ad2d102da90772d1ad75e0e00e275c5cc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad2d102da90772d1ad75e0e00e275c5cc">&#9670;&#160;</a></span>d_unknownCountFlag</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::cgPRPNonLinearSolver::d_unknownCountFlag</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Storage for vector of flags (0 or 1) with size equal to the size of the solution vector of the nonlinear problem. If the flag value is 1 for an index in the vector, the corresponding entry in the solution vector is allowed to be updated and vice-versa if flag value is 0 for an index. </p>
+
+</div>
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+<a id="a76eb505985431b805caec2dda244c8ee" name="a76eb505985431b805caec2dda244c8ee"></a>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::cgPRPNonLinearSolver::d_useSingleAtomSolutionsInitialGuess</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
+
+</div>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::cgPRPNonLinearSolver::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+
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+<h2 class="memtitle"><span class="permalink"><a href="#a734b7f3dca0af43a51171dde38813feb">&#9670;&#160;</a></span>n_mpi_processes</h2>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::cgPRPNonLinearSolver::n_mpi_processes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream dftfe::cgPRPNonLinearSolver::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+<a id="a6795bd86340932e093734407d7fbb380" name="a6795bd86340932e093734407d7fbb380"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6795bd86340932e093734407d7fbb380">&#9670;&#160;</a></span>this_mpi_process</h2>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
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+<hr/>The documentation for this class was generated from the following file:<ul>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a></li>  </ul>
+</div>
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+  <div class="headertitle"><div class="title">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver Member List</div></div>
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+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a89c63d828f3841b92e2e13b1675d39ed">chebyshevOrthogonalizedSubspaceIterationSolver</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, double lowerBoundWantedSpectrum, double lowerBoundUnWantedSpectrum, double upperBoundUnWantedSpectrum, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a180d28207594ab792123c79c280e7a14">computing_timer</a></td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2e8212ba31d2867b59c1597cdd050e30">d_dftParams</a></td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a8cb760ab7fd8b527ab710f0328447195">d_lowerBoundUnWantedSpectrum</a></td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ac30968f1172a04229462ad8e1f8c1786">d_lowerBoundWantedSpectrum</a></td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a8b5ca06477f15c51462872176b302d3b">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aefeb52292083b3b6d78d26a8348aa07c">d_upperBoundUnWantedSpectrum</a></td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html#add942b58e705efcd44067ca8ae932d40">eigenSolverClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aafde4dcf28e61ef1330dd1f7d5b1fc36">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a34cc1a9a57e84e79e392841219886fff">reinitSpectrumBounds</a>(double lowerBoundWantedSpectrum, double lowerBoundUnWantedSpectrum, double upperBoundUnWantedSpectrum)</td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700">ReturnValueType</a> enum name</td><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a09742c63c594a478ccaddc4412e7734a">solve</a>(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, elpaScalaManager &amp;elpaScala, dataTypes::number *eigenVectorsFlattened, dataTypes::number *eigenVectorsRotFracDensityFlattened, const unsigned int totalNumberWaveFunctions, const unsigned int localVectorSize, std::vector&lt; double &gt; &amp;eigenValues, std::vector&lt; double &gt; &amp;residuals, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, const bool computeResidual, const bool useMixedPrec=false, const bool isFirstScf=false)</td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2f88acd848cb89f098ddc82799da0325">solve</a>(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;eigenVectors, std::vector&lt; double &gt; &amp;eigenValues, std::vector&lt; double &gt; &amp;residuals)</td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ab48a466ffbe1cdfdd2662e821dcdd286">~chebyshevOrthogonalizedSubspaceIterationSolver</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html#a2cfd349bac52c217c964afd00410ca9a">~eigenSolverClass</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver Class Reference</div></div>
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+
+<p>Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="chebyshev_orthogonalized_subspace_iteration_solver_8h_source.html">chebyshevOrthogonalizedSubspaceIterationSolver.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::chebyshevOrthogonalizedSubspaceIterationSolver:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.png" usemap="#dftfe::chebyshevOrthogonalizedSubspaceIterationSolver_map" alt=""/>
+  <map id="dftfe::chebyshevOrthogonalizedSubspaceIterationSolver_map" name="dftfe::chebyshevOrthogonalizedSubspaceIterationSolver_map">
+<area href="classdftfe_1_1eigen_solver_class.html" title="Base class for non-linear algebraic solver." alt="dftfe::eigenSolverClass" shape="rect" coords="0,0,329,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a89c63d828f3841b92e2e13b1675d39ed" id="r_a89c63d828f3841b92e2e13b1675d39ed"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a89c63d828f3841b92e2e13b1675d39ed">chebyshevOrthogonalizedSubspaceIterationSolver</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lowerBoundWantedSpectrum</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lowerBoundUnWantedSpectrum</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">upperBoundUnWantedSpectrum</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a89c63d828f3841b92e2e13b1675d39ed"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a89c63d828f3841b92e2e13b1675d39ed"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab48a466ffbe1cdfdd2662e821dcdd286" id="r_ab48a466ffbe1cdfdd2662e821dcdd286"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab48a466ffbe1cdfdd2662e821dcdd286">~chebyshevOrthogonalizedSubspaceIterationSolver</a> ()</td></tr>
+<tr class="memdesc:ab48a466ffbe1cdfdd2662e821dcdd286"><td class="mdescLeft">&#160;</td><td class="mdescRight">Destructor.  <br /></td></tr>
+<tr class="separator:ab48a466ffbe1cdfdd2662e821dcdd286"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a09742c63c594a478ccaddc4412e7734a"><td class="mdescLeft">&#160;</td><td class="mdescRight">Solve a generalized eigen problem.  <br /></td></tr>
+<tr class="separator:a09742c63c594a478ccaddc4412e7734a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2f88acd848cb89f098ddc82799da0325" id="r_a2f88acd848cb89f098ddc82799da0325"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2f88acd848cb89f098ddc82799da0325">solve</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>, std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">eigenVectors</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;eigenValues, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">residuals</a>)</td></tr>
+<tr class="memdesc:a2f88acd848cb89f098ddc82799da0325"><td class="mdescLeft">&#160;</td><td class="mdescRight">Solve a generalized eigen problem.  <br /></td></tr>
+<tr class="separator:a2f88acd848cb89f098ddc82799da0325"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a34cc1a9a57e84e79e392841219886fff" id="r_a34cc1a9a57e84e79e392841219886fff"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a34cc1a9a57e84e79e392841219886fff">reinitSpectrumBounds</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lowerBoundWantedSpectrum</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lowerBoundUnWantedSpectrum</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">upperBoundUnWantedSpectrum</a>)</td></tr>
+<tr class="memdesc:a34cc1a9a57e84e79e392841219886fff"><td class="mdescLeft">&#160;</td><td class="mdescRight">reinit spectrum bounds  <br /></td></tr>
+<tr class="separator:a34cc1a9a57e84e79e392841219886fff"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1eigen_solver_class"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1eigen_solver_class')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td></tr>
+<tr class="memitem:a2cfd349bac52c217c964afd00410ca9a inherit pub_methods_classdftfe_1_1eigen_solver_class" id="r_a2cfd349bac52c217c964afd00410ca9a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1eigen_solver_class.html#a2cfd349bac52c217c964afd00410ca9a">~eigenSolverClass</a> ()=0</td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a8b5ca06477f15c51462872176b302d3b" id="r_a8b5ca06477f15c51462872176b302d3b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8b5ca06477f15c51462872176b302d3b">d_mpiCommParent</a></td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pub_types_classdftfe_1_1eigen_solver_class"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_types_classdftfe_1_1eigen_solver_class')"><img src="closed.png" alt="-"/>&#160;Public Types inherited from <a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td></tr>
+<tr class="memitem:a9c442ebbb90a179cba7e4889d7fdd700 inherit pub_types_classdftfe_1_1eigen_solver_class" id="r_a9c442ebbb90a179cba7e4889d7fdd700"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700">ReturnValueType</a> { <a class="el" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700ad0749aaba8b833466dfcbb0428e4f89c">SUCCESS</a> = 0
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+ }</td></tr>
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+<tr class="inherit_header pro_methods_classdftfe_1_1eigen_solver_class"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_methods_classdftfe_1_1eigen_solver_class')"><img src="closed.png" alt="-"/>&#160;Protected Member Functions inherited from <a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td></tr>
+<tr class="memitem:add942b58e705efcd44067ca8ae932d40 inherit pro_methods_classdftfe_1_1eigen_solver_class" id="r_add942b58e705efcd44067ca8ae932d40"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1eigen_solver_class.html#add942b58e705efcd44067ca8ae932d40">eigenSolverClass</a> ()</td></tr>
+<tr class="memdesc:add942b58e705efcd44067ca8ae932d40 inherit pro_methods_classdftfe_1_1eigen_solver_class"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:add942b58e705efcd44067ca8ae932d40 inherit pro_methods_classdftfe_1_1eigen_solver_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver. </p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri, Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a89c63d828f3841b92e2e13b1675d39ed" name="a89c63d828f3841b92e2e13b1675d39ed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a89c63d828f3841b92e2e13b1675d39ed">&#9670;&#160;</a></span>chebyshevOrthogonalizedSubspaceIterationSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::chebyshevOrthogonalizedSubspaceIterationSolver </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>lowerBoundWantedSpectrum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>lowerBoundUnWantedSpectrum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>upperBoundUnWantedSpectrum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramname">mpi_comm_domain</td><td>domain decomposition mpi communicator </td></tr>
+    <tr><td class="paramname">lowerBoundWantedSpectrum</td><td>Lower Bound of the Wanted Spectrum. </td></tr>
+    <tr><td class="paramname">lowerBoundUnWantedSpectrum</td><td>Lower Bound of the UnWanted Spectrum. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ab48a466ffbe1cdfdd2662e821dcdd286" name="ab48a466ffbe1cdfdd2662e821dcdd286"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab48a466ffbe1cdfdd2662e821dcdd286">&#9670;&#160;</a></span>~chebyshevOrthogonalizedSubspaceIterationSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::~chebyshevOrthogonalizedSubspaceIterationSolver </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a34cc1a9a57e84e79e392841219886fff" name="a34cc1a9a57e84e79e392841219886fff"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a34cc1a9a57e84e79e392841219886fff">&#9670;&#160;</a></span>reinitSpectrumBounds()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::reinitSpectrumBounds </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>lowerBoundWantedSpectrum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>lowerBoundUnWantedSpectrum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>upperBoundUnWantedSpectrum</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>reinit spectrum bounds </p>
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a09742c63c594a478ccaddc4412e7734a">&#9670;&#160;</a></span>solve() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaScala</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *</td>          <td class="paramname"><span class="paramname"><em>eigenVectorsFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *</td>          <td class="paramname"><span class="paramname"><em>eigenVectorsRotFracDensityFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalNumberWaveFunctions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>localVectorSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residuals</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
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+          <td class="paramkey"></td>
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+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useMixedPrec</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isFirstScf</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Solve a generalized eigen problem. </p>
+
+</div>
+</div>
+<a id="a2f88acd848cb89f098ddc82799da0325" name="a2f88acd848cb89f098ddc82799da0325"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2f88acd848cb89f098ddc82799da0325">&#9670;&#160;</a></span>solve() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residuals</em></span>&#160;)</td>
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+      </table>
+  </td>
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+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Solve a generalized eigen problem. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1eigen_solver_class.html#acca612f89cfdedc15809d8e496592b9a">dftfe::eigenSolverClass</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a180d28207594ab792123c79c280e7a14" name="a180d28207594ab792123c79c280e7a14"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a180d28207594ab792123c79c280e7a14">&#9670;&#160;</a></span>computing_timer</h2>
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+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::TimerOutput dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::computing_timer</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+
+</div>
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+<a id="a2e8212ba31d2867b59c1597cdd050e30" name="a2e8212ba31d2867b59c1597cdd050e30"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2e8212ba31d2867b59c1597cdd050e30">&#9670;&#160;</a></span>d_dftParams</h2>
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+<div class="memitem">
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a8cb760ab7fd8b527ab710f0328447195">&#9670;&#160;</a></span>d_lowerBoundUnWantedSpectrum</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_lowerBoundUnWantedSpectrum</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#ac30968f1172a04229462ad8e1f8c1786">&#9670;&#160;</a></span>d_lowerBoundWantedSpectrum</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_lowerBoundWantedSpectrum</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+</div><div class="memdoc">
+
+</div>
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+<a id="a8b5ca06477f15c51462872176b302d3b" name="a8b5ca06477f15c51462872176b302d3b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8b5ca06477f15c51462872176b302d3b">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+
+</div>
+</div>
+<a id="aefeb52292083b3b6d78d26a8348aa07c" name="aefeb52292083b3b6d78d26a8348aa07c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aefeb52292083b3b6d78d26a8348aa07c">&#9670;&#160;</a></span>d_upperBoundUnWantedSpectrum</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::d_upperBoundUnWantedSpectrum</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aafde4dcf28e61ef1330dd1f7d5b1fc36" name="aafde4dcf28e61ef1330dd1f7d5b1fc36"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aafde4dcf28e61ef1330dd1f7d5b1fc36">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname">dealii::ConditionalOStream dftfe::chebyshevOrthogonalizedSubspaceIterationSolver::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+</div><div class="memdoc">
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+</div>
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+<hr/>The documentation for this class was generated from the following file:<ul>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dealiiLinearSolver</a></li>  </ul>
+</div>
+</div><!-- top -->
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+  <div class="headertitle"><div class="title">dftfe::dealiiLinearSolver Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a883a7e31d18eec587cbd5c3b051458f9">CG</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a841f49c1dce2cbb93a1175d588ca3e86">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a93af6465939f325d8f189bf6e617ef27">d_type</a></td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a9586538036013497a0649a30265a8827">dealiiLinearSolver</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const solverType type)</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#afa5a2dccc6af13bfd58fbe1c4c713e70">dvec</a></td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337">GMRES</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a1274745314b61692d261a17ca335e833">gvec</a></td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#acb4b656e30476b8c7d49347ceafbba60">hvec</a></td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_solver.html#a33487090706c6ea4df5b550843aa608d">linearSolver</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1linear_solver.html">dftfe::linearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a930436ff320469e4f231f2a988e8b691">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a4f7f3676b226e67a1b7366159d92c2f0">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a05213637c64633bcfca2964b84666140">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#afeb3a3fd987a6c8dbfd070511edc11a5">solve</a>(dealiiLinearSolverProblem &amp;problem, const double absTolerance, const unsigned int maxNumberIterations, const int debugLevel=0, bool distributeFlag=true)</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2">solverType</a> enum name</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html#aa74cf02cb97cbd6e16b30f614570c594">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+  <div class="summary">
+<a href="#pub-types">Public Types</a> &#124;
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1dealii_linear_solver-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::dealiiLinearSolver Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>dealii linear solver class wrapper  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="dealii_linear_solver_8h_source.html">dealiiLinearSolver.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::dealiiLinearSolver:</div>
+<div class="dyncontent">
+ <div class="center">
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+<area href="classdftfe_1_1linear_solver.html" title="Abstract linear solver base class." alt="dftfe::linearSolver" shape="rect" coords="0,0,146,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-types" name="pub-types"></a>
+Public Types</h2></td></tr>
+<tr class="memitem:a34362ec759485d82dd86681c37130bc2" id="r_a34362ec759485d82dd86681c37130bc2"><td class="memItemLeft" align="right" valign="top">enum &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a34362ec759485d82dd86681c37130bc2">solverType</a> { <a class="el" href="#a34362ec759485d82dd86681c37130bc2a883a7e31d18eec587cbd5c3b051458f9">CG</a> = 0
+, <a class="el" href="#a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337">GMRES</a>
+ }</td></tr>
+<tr class="separator:a34362ec759485d82dd86681c37130bc2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a9586538036013497a0649a30265a8827" id="r_a9586538036013497a0649a30265a8827"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9586538036013497a0649a30265a8827">dealiiLinearSolver</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a34362ec759485d82dd86681c37130bc2">solverType</a> type)</td></tr>
+<tr class="memdesc:a9586538036013497a0649a30265a8827"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a9586538036013497a0649a30265a8827"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afeb3a3fd987a6c8dbfd070511edc11a5" id="r_afeb3a3fd987a6c8dbfd070511edc11a5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#afeb3a3fd987a6c8dbfd070511edc11a5">solve</a> (<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">absTolerance</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>=0, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">distributeFlag</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>)</td></tr>
+<tr class="memdesc:afeb3a3fd987a6c8dbfd070511edc11a5"><td class="mdescLeft">&#160;</td><td class="mdescRight">Solve linear system, A*x=Rhs.  <br /></td></tr>
+<tr class="separator:afeb3a3fd987a6c8dbfd070511edc11a5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1linear_solver"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1linear_solver')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1linear_solver.html">dftfe::linearSolver</a></td></tr>
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+<tr class="memdesc:a33487090706c6ea4df5b550843aa608d inherit pub_methods_classdftfe_1_1linear_solver"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
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+<tr class="memdesc:a1274745314b61692d261a17ca335e833"><td class="mdescLeft">&#160;</td><td class="mdescRight">define some temporary vectors  <br /></td></tr>
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+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>dealii linear solver class wrapper </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Member Enumeration Documentation</h2>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">enum</a> <a class="el" href="#a34362ec759485d82dd86681c37130bc2">dftfe::dealiiLinearSolver::solverType</a></td>
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+<tr><td class="fieldname"><a id="a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337" name="a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337"></a>GMRES&#160;</td><td class="fielddoc"></td></tr>
+</table>
+
+</div>
+</div>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#a9586538036013497a0649a30265a8827">&#9670;&#160;</a></span>dealiiLinearSolver()</h2>
+
+<div class="memitem">
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+          <td class="memname">dftfe::dealiiLinearSolver::dealiiLinearSolver </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a34362ec759485d82dd86681c37130bc2">solverType</a></td>          <td class="paramname"><span class="paramname"><em>type</em></span>&#160;)</td>
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+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi communicato </td></tr>
+    <tr><td class="paramname">mpi_comm_domain</td><td>domain mpi communicator </td></tr>
+    <tr><td class="paramname">type</td><td>enum specifying the choice of the dealii linear solver </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="afeb3a3fd987a6c8dbfd070511edc11a5" name="afeb3a3fd987a6c8dbfd070511edc11a5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afeb3a3fd987a6c8dbfd070511edc11a5">&#9670;&#160;</a></span>solve()</h2>
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+        </tr>
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+          <td></td>
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+        <tr>
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+        <tr>
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+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
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+        </tr>
+      </table>
+  </td>
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+</table>
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+
+<p>Solve linear system, A*x=Rhs. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">problem</td><td>linearSolverProblem object (functor) to compute Rhs and A*x, and preconditioning </td></tr>
+    <tr><td class="paramname">relTolerance</td><td>Tolerance (relative) required for convergence. </td></tr>
+    <tr><td class="paramname">maxNumberIterations</td><td>Maximum number of iterations. </td></tr>
+    <tr><td class="paramname">debugLevel</td><td>Debug output level: 0 - no debug output 1 - limited debug output 2 - all debug output. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1linear_solver.html#a1408df7f509ce8bdd7dad94ff19b6050">dftfe::linearSolver</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a841f49c1dce2cbb93a1175d588ca3e86" name="a841f49c1dce2cbb93a1175d588ca3e86"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a841f49c1dce2cbb93a1175d588ca3e86">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::dealiiLinearSolver::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+      <table class="memname">
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+<p>enum denoting the choice of the dealii solver </p>
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#afa5a2dccc6af13bfd58fbe1c4c713e70">&#9670;&#160;</a></span>dvec</h2>
+
+<div class="memitem">
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+<table class="mlabels">
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
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+<div class="memitem">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::dealiiLinearSolver::gvec</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<p>define some temporary vectors </p>
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#acb4b656e30476b8c7d49347ceafbba60">&#9670;&#160;</a></span>hvec</h2>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a930436ff320469e4f231f2a988e8b691">&#9670;&#160;</a></span>mpi_communicator</h2>
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+<div class="memitem">
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+      <table class="memname">
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+<div class="memitem">
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
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+
+<div class="memitem">
+<div class="memproto">
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+          <td class="memname">dealii::ConditionalOStream dftfe::dealiiLinearSolver::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#aa74cf02cb97cbd6e16b30f614570c594">&#9670;&#160;</a></span>this_mpi_process</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::dealiiLinearSolver::this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="dealii_linear_solver_8h_source.html">dealiiLinearSolver.h</a></li>
+</ul>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::dealiiLinearSolverProblem Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a4edad82ddfed26efcc1d242ca4bf698e">computeRhs</a>(distributedCPUVec&lt; double &gt; &amp;rhs)=0</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a97a0ecea80b757eeac064ea65c613644">dealiiLinearSolverProblem</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a55759d651b4bcadf7eb57b0b83d546a0">distributeX</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a7814f5c0a0aa3ce01057acd4d29f560c">getX</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#ab505308c2a47b84efddc2298f5d0b141">operator!=</a>(double val) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2541479df511b5944bc50bdc84220af1">precondition_Jacobi</a>(distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const double omega) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">size_type</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#abe9cc5ee76771f260dc527db4b4dc159">subscribe</a>(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2adfa6e44f7621deee1024fd19d43cc6">unsubscribe</a>(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a03582fba7da4265a5f0e7352b65e5f6a">vmult</a>(distributedCPUVec&lt; double &gt; &amp;Ax, distributedCPUVec&lt; double &gt; &amp;x)=0</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
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diff --git a/classdftfe_1_1dealii_linear_solver_problem.html b/classdftfe_1_1dealii_linear_solver_problem.html
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-types">Public Types</a> &#124;
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="classdftfe_1_1dealii_linear_solver_problem-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::dealiiLinearSolverProblem Class Reference<span class="mlabels"><span class="mlabel">abstract</span></span></div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Abstract class for linear solve problems to be used with the dealiiLinearSolver interface.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="dealii_linear_solver_problem_8h_source.html">dealiiLinearSolverProblem.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::dealiiLinearSolverProblem:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1dealii_linear_solver_problem.png" usemap="#dftfe::dealiiLinearSolverProblem_map" alt=""/>
+  <map id="dftfe::dealiiLinearSolverProblem_map" name="dftfe::dealiiLinearSolverProblem_map">
+<area href="classdftfe_1_1kerker_solver_problem.html" title="poisson solver problem class template. template parameter FEOrderElectro is the finite element polyno..." alt="dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;" shape="rect" coords="0,56,342,80"/>
+<area href="classdftfe_1_1poisson_solver_problem.html" title="poisson solver problem class template. template parameter FEOrderElectro is the finite element polyno..." alt="dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;" shape="rect" coords="352,56,694,80"/>
+  </map>
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+<tr class="memitem:a96907b7dde61d2be894abfe09d4c0a75" id="r_a96907b7dde61d2be894abfe09d4c0a75"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> dealii::types::global_dof_index&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a96907b7dde61d2be894abfe09d4c0a75">size_type</a></td></tr>
+<tr class="memdesc:a96907b7dde61d2be894abfe09d4c0a75"><td class="mdescLeft">&#160;</td><td class="mdescRight">typedef declaration needed by dealii  <br /></td></tr>
+<tr class="separator:a96907b7dde61d2be894abfe09d4c0a75"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a97a0ecea80b757eeac064ea65c613644" id="r_a97a0ecea80b757eeac064ea65c613644"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a97a0ecea80b757eeac064ea65c613644">dealiiLinearSolverProblem</a> ()</td></tr>
+<tr class="memdesc:a97a0ecea80b757eeac064ea65c613644"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a97a0ecea80b757eeac064ea65c613644"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7814f5c0a0aa3ce01057acd4d29f560c" id="r_a7814f5c0a0aa3ce01057acd4d29f560c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7814f5c0a0aa3ce01057acd4d29f560c">getX</a> ()=0</td></tr>
+<tr class="memdesc:a7814f5c0a0aa3ce01057acd4d29f560c"><td class="mdescLeft">&#160;</td><td class="mdescRight">get the reference to x field  <br /></td></tr>
+<tr class="separator:a7814f5c0a0aa3ce01057acd4d29f560c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a03582fba7da4265a5f0e7352b65e5f6a" id="r_a03582fba7da4265a5f0e7352b65e5f6a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a03582fba7da4265a5f0e7352b65e5f6a">vmult</a> (<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Ax</a>, <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">x</a>)=0</td></tr>
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+<tr class="memdesc:a4edad82ddfed26efcc1d242ca4bf698e"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute right hand side vector for the problem Ax = rhs.  <br /></td></tr>
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+<tr class="memdesc:a2541479df511b5944bc50bdc84220af1"><td class="mdescLeft">&#160;</td><td class="mdescRight">Jacobi preconditioning function.  <br /></td></tr>
+<tr class="separator:a2541479df511b5944bc50bdc84220af1"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a55759d651b4bcadf7eb57b0b83d546a0" id="r_a55759d651b4bcadf7eb57b0b83d546a0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a55759d651b4bcadf7eb57b0b83d546a0">distributeX</a> ()=0</td></tr>
+<tr class="memdesc:a55759d651b4bcadf7eb57b0b83d546a0"><td class="mdescLeft">&#160;</td><td class="mdescRight">distribute x to the constrained nodes.  <br /></td></tr>
+<tr class="separator:a55759d651b4bcadf7eb57b0b83d546a0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:abe9cc5ee76771f260dc527db4b4dc159" id="r_abe9cc5ee76771f260dc527db4b4dc159"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#abe9cc5ee76771f260dc527db4b4dc159">subscribe</a> (std::atomic&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">validity</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">identifier</a>=&quot;&quot;) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="separator:abe9cc5ee76771f260dc527db4b4dc159"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2adfa6e44f7621deee1024fd19d43cc6" id="r_a2adfa6e44f7621deee1024fd19d43cc6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2adfa6e44f7621deee1024fd19d43cc6">unsubscribe</a> (std::atomic&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">validity</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">identifier</a>=&quot;&quot;) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="separator:a2adfa6e44f7621deee1024fd19d43cc6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab505308c2a47b84efddc2298f5d0b141" id="r_ab505308c2a47b84efddc2298f5d0b141"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab505308c2a47b84efddc2298f5d0b141">operator!=</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">val</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:ab505308c2a47b84efddc2298f5d0b141"><td class="mdescLeft">&#160;</td><td class="mdescRight">function needed by dealii to mimic SparseMatrix  <br /></td></tr>
+<tr class="separator:ab505308c2a47b84efddc2298f5d0b141"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Abstract class for linear solve problems to be used with the dealiiLinearSolver interface. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Member Typedef Documentation</h2>
+<a id="a96907b7dde61d2be894abfe09d4c0a75" name="a96907b7dde61d2be894abfe09d4c0a75"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a96907b7dde61d2be894abfe09d4c0a75">&#9670;&#160;</a></span>size_type</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> dealii::types::global_dof_index <a class="el" href="#a96907b7dde61d2be894abfe09d4c0a75">dftfe::dealiiLinearSolverProblem::size_type</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>typedef declaration needed by dealii </p>
+
+</div>
+</div>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a97a0ecea80b757eeac064ea65c613644" name="a97a0ecea80b757eeac064ea65c613644"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a97a0ecea80b757eeac064ea65c613644">&#9670;&#160;</a></span>dealiiLinearSolverProblem()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dealiiLinearSolverProblem::dealiiLinearSolverProblem </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a4edad82ddfed26efcc1d242ca4bf698e" name="a4edad82ddfed26efcc1d242ca4bf698e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4edad82ddfed26efcc1d242ca4bf698e">&#9670;&#160;</a></span>computeRhs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dealiiLinearSolverProblem::computeRhs </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute right hand side vector for the problem Ax = rhs. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">rhs</td><td>vector for the right hand side values </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1kerker_solver_problem.html#acb14312aef422e11b21070d9342ff8b9">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, and <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a4bd27843fa4d2ff0927abc5a0b93eb2d">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a55759d651b4bcadf7eb57b0b83d546a0" name="a55759d651b4bcadf7eb57b0b83d546a0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a55759d651b4bcadf7eb57b0b83d546a0">&#9670;&#160;</a></span>distributeX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dealiiLinearSolverProblem::distributeX </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>distribute x to the constrained nodes. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a1265745147339654ba0b60b2247ba3cd">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, and <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a298666149f5621be3454f5866e92cb54">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a7814f5c0a0aa3ce01057acd4d29f560c" name="a7814f5c0a0aa3ce01057acd4d29f560c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7814f5c0a0aa3ce01057acd4d29f560c">&#9670;&#160;</a></span>getX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp; dftfe::dealiiLinearSolverProblem::getX </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>get the reference to x field </p>
+<dl class="section return"><dt>Returns</dt><dd>reference to x field. Assumes x field data structure is already initialized </dd></dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a77a0aafdca2c7726a24288a4821a7acc">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, and <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a07e8773c4f5c9c0bbf58452fc817611b">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>.</p>
+
+</div>
+</div>
+<a id="ab505308c2a47b84efddc2298f5d0b141" name="ab505308c2a47b84efddc2298f5d0b141"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab505308c2a47b84efddc2298f5d0b141">&#9670;&#160;</a></span>operator!=()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::dealiiLinearSolverProblem::operator!= </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>val</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>function needed by dealii to mimic SparseMatrix </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1kerker_solver_problem.html#ab434f839021844216ceaa1bce2d84bf4">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, and <a class="el" href="classdftfe_1_1poisson_solver_problem.html#aa4252fce0d7ccd44f2220aef7a217521">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a2541479df511b5944bc50bdc84220af1" name="a2541479df511b5944bc50bdc84220af1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2541479df511b5944bc50bdc84220af1">&#9670;&#160;</a></span>precondition_Jacobi()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dealiiLinearSolverProblem::precondition_Jacobi </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>omega</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Jacobi preconditioning function. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a6fa5d47c3621b14a018c889ed585e2ff">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, and <a class="el" href="classdftfe_1_1poisson_solver_problem.html#afe95860f258b4ed2a56dedb3fc1ecd61">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>.</p>
+
+</div>
+</div>
+<a id="abe9cc5ee76771f260dc527db4b4dc159" name="abe9cc5ee76771f260dc527db4b4dc159"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe9cc5ee76771f260dc527db4b4dc159">&#9670;&#160;</a></span>subscribe()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dealiiLinearSolverProblem::subscribe </td>
+          <td>(</td>
+          <td class="paramtype">std::atomic&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td>          <td class="paramname"><span class="paramname"><em>validity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>identifier</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>function needed by dealii to mimic SparseMatrix for Jacobi preconditioning </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a6a60087b1bb2c42fe475276086bd92ab">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, and <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a0a57b1ab7a21ed34cd62c73ce3cc2404">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a2adfa6e44f7621deee1024fd19d43cc6" name="a2adfa6e44f7621deee1024fd19d43cc6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2adfa6e44f7621deee1024fd19d43cc6">&#9670;&#160;</a></span>unsubscribe()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dealiiLinearSolverProblem::unsubscribe </td>
+          <td>(</td>
+          <td class="paramtype">std::atomic&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td>          <td class="paramname"><span class="paramname"><em>validity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>identifier</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>function needed by dealii to mimic SparseMatrix for Jacobi preconditioning </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1kerker_solver_problem.html#afc73ee344193c5b99b52b344b2a8b1dc">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, and <a class="el" href="classdftfe_1_1poisson_solver_problem.html#aac807806fb5ed86456b47b8b2898a729">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a03582fba7da4265a5f0e7352b65e5f6a" name="a03582fba7da4265a5f0e7352b65e5f6a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a03582fba7da4265a5f0e7352b65e5f6a">&#9670;&#160;</a></span>vmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dealiiLinearSolverProblem::vmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Ax</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>x</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute A matrix multipled by x. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a06bf14022e33615f5110a837d2660089">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, and <a class="el" href="classdftfe_1_1poisson_solver_problem.html#aa2752779731f4902b07ec96fa4b941e9">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>.</p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="dealii_linear_solver_problem_8h_source.html">dealiiLinearSolverProblem.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
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+<link href="tabs.css" rel="stylesheet" type="text/css"/>
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+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<script type="text/javascript" src="menu.js"></script>
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+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::dftBase Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a6b9faf3b6e83f93f4871b6cd2ed5fac6">computeStress</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a4d292401c658852ccec9289136cd4a61">deformDomain</a>(const dealii::Tensor&lt; 2, 3, double &gt; &amp;deformationGradient, const bool vselfPerturbationUpdateForStress=false, const bool useSingleAtomSolutionsInitialGuess=false, const bool print=true)=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a7d88b379db559eaeb4bf4a91e66567c5">getAtomLocationsCart</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a4263546ddfcd61bbd9a0b02d2e731c57">getAtomLocationsFrac</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a901acff26b3f2059540ae6a9a50331f7">getAtomTypes</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#ae8894911ab9825182f4c062b5ad619e0">getCell</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#af42b1f2a799a1c16d2a71770b9b656bb">getCellStress</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a9be899150f9aef815cc7870d21d7dd0d">getCellVolume</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a9ac9d5a46e02de6f0ad10b2e430d563a">getEntropicEnergy</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#ab4c604becc53153486be44ef1eb17c24">getForceonAtoms</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#ac80b75566ece1b6ef1f1b3dc05407d4f">getFreeEnergy</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a01e8b55e51c7a8990185951e6341fa9d">getInternalEnergy</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a0c4905daf2f1014991196d1711a3c3d2">getParametersObject</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a4b49c03e2c305ce7319a1f2dda1483df">getRhoNodalOut</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a28c0349208b040d8e5401e9e70f4e653">getRhoNodalSplitOut</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#ac755de640ef6723cdeb031e038b580b9">getTotalChargeforRhoSplit</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a958ca745a65c58b46a4adc933494d354">init</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#afb55667a7521ffe8a6b6aebce139ebc3">resetRhoNodalIn</a>(distributedCPUVec&lt; double &gt; &amp;OutDensity)=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a62350a0841630fdbebac2931d15439da">resetRhoNodalSplitIn</a>(distributedCPUVec&lt; double &gt; &amp;OutDensity)=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a6a270166bb2f8dabcefa1cb7fabe58f9">run</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#abc1f4594ddf0955da8e160b054e44a38">set</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#abd320fa08778b4b1bc46e837b5f1ccbb">solve</a>(const bool computeForces=true, const bool computeStress=true, const bool isRestartGroundStateCalcFromChk=false)=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#ab876a152d60a2dcd491f5f308226d947">trivialSolveForStress</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a141f823163a2e85369902c4b9dd67b1a">updateAtomPositionsAndMoveMesh</a>(const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;globalAtomsDisplacements, const double maxJacobianRatioFactor=1.25, const bool useSingleAtomSolutionsOverride=false)=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a73d4175a99cc0ab5375bc71e46aea450">writeDomainAndAtomCoordinates</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#ac7b6118827a36904146178af3426c3ef">writeDomainAndAtomCoordinates</a>(const std::string Path) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a81e929d95a1e7eef56246ccb57fe7ceb">writeGSElectronDensity</a>(const std::string Path) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#addd8918b0a2b31a20979686ab946375e">writeMesh</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#aba7ac87ecba1851b2f38bd313c14b8dc">writeStructureEnergyForcesDataPostProcess</a>(const std::string Path) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a4dafda7f84155a31232f9f486c007988">~dftBase</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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+</html>
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new file mode 100644
index 000000000..b8cc362e9
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a></li>  </ul>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
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+  <div class="headertitle"><div class="title">dftfe::dftBase Class Reference<span class="mlabels"><span class="mlabel">abstract</span></span></div></div>
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+
+<p>abstract base class for dft  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="dft_base_8h_source.html">dftBase.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::dftBase:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1dft_base.png" usemap="#dftfe::dftBase_map" alt=""/>
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+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
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+<tr class="separator:a7d88b379db559eaeb4bf4a91e66567c5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4263546ddfcd61bbd9a0b02d2e731c57" id="r_a4263546ddfcd61bbd9a0b02d2e731c57"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4263546ddfcd61bbd9a0b02d2e731c57">getAtomLocationsFrac</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:a4263546ddfcd61bbd9a0b02d2e731c57"><td class="mdescLeft">&#160;</td><td class="mdescRight">Gets the current atom Locations in fractional form from dftClass (only applicable for periodic and semi-periodic BCs)  <br /></td></tr>
+<tr class="separator:a4263546ddfcd61bbd9a0b02d2e731c57"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae8894911ab9825182f4c062b5ad619e0" id="r_ae8894911ab9825182f4c062b5ad619e0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae8894911ab9825182f4c062b5ad619e0">getCell</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:ae8894911ab9825182f4c062b5ad619e0"><td class="mdescLeft">&#160;</td><td class="mdescRight">Gets the current cell lattice vectors.  <br /></td></tr>
+<tr class="separator:ae8894911ab9825182f4c062b5ad619e0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9be899150f9aef815cc7870d21d7dd0d" id="r_a9be899150f9aef815cc7870d21d7dd0d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9be899150f9aef815cc7870d21d7dd0d">getCellVolume</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:a9be899150f9aef815cc7870d21d7dd0d"><td class="mdescLeft">&#160;</td><td class="mdescRight">Gets the current cell volume.  <br /></td></tr>
+<tr class="separator:a9be899150f9aef815cc7870d21d7dd0d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a901acff26b3f2059540ae6a9a50331f7" id="r_a901acff26b3f2059540ae6a9a50331f7"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::set&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a901acff26b3f2059540ae6a9a50331f7">getAtomTypes</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:a901acff26b3f2059540ae6a9a50331f7"><td class="mdescLeft">&#160;</td><td class="mdescRight">Gets the current atom types from dftClass.  <br /></td></tr>
+<tr class="separator:a901acff26b3f2059540ae6a9a50331f7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab4c604becc53153486be44ef1eb17c24" id="r_ab4c604becc53153486be44ef1eb17c24"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab4c604becc53153486be44ef1eb17c24">getForceonAtoms</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:ab4c604becc53153486be44ef1eb17c24"><td class="mdescLeft">&#160;</td><td class="mdescRight">Gets the current atomic forces (configurational forces) from dftClass.  <br /></td></tr>
+<tr class="separator:ab4c604becc53153486be44ef1eb17c24"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af42b1f2a799a1c16d2a71770b9b656bb" id="r_af42b1f2a799a1c16d2a71770b9b656bb"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af42b1f2a799a1c16d2a71770b9b656bb">getCellStress</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:af42b1f2a799a1c16d2a71770b9b656bb"><td class="mdescLeft">&#160;</td><td class="mdescRight">Gets the current cell stress from dftClass.  <br /></td></tr>
+<tr class="separator:af42b1f2a799a1c16d2a71770b9b656bb"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0c4905daf2f1014991196d1711a3c3d2" id="r_a0c4905daf2f1014991196d1711a3c3d2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a0c4905daf2f1014991196d1711a3c3d2">getParametersObject</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:a0c4905daf2f1014991196d1711a3c3d2"><td class="mdescLeft">&#160;</td><td class="mdescRight">Get reference to dftParameters object.  <br /></td></tr>
+<tr class="separator:a0c4905daf2f1014991196d1711a3c3d2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a73d4175a99cc0ab5375bc71e46aea450" id="r_a73d4175a99cc0ab5375bc71e46aea450"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a73d4175a99cc0ab5375bc71e46aea450">writeDomainAndAtomCoordinates</a> ()=0</td></tr>
+<tr class="memdesc:a73d4175a99cc0ab5375bc71e46aea450"><td class="mdescLeft">&#160;</td><td class="mdescRight">writes the current domain bounding vectors and atom coordinates to files, which are required for geometry relaxation restart  <br /></td></tr>
+<tr class="separator:a73d4175a99cc0ab5375bc71e46aea450"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac7b6118827a36904146178af3426c3ef" id="r_ac7b6118827a36904146178af3426c3ef"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac7b6118827a36904146178af3426c3ef">writeDomainAndAtomCoordinates</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:ac7b6118827a36904146178af3426c3ef"><td class="mdescLeft">&#160;</td><td class="mdescRight">writes the current domain bounding vectors and atom coordinates to files for structural optimization and dynamics restarts. The coordinates are stored as: 1. fractional for semi-periodic/periodic 2. Cartesian for non-periodic.  <br /></td></tr>
+<tr class="separator:ac7b6118827a36904146178af3426c3ef"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aba7ac87ecba1851b2f38bd313c14b8dc" id="r_aba7ac87ecba1851b2f38bd313c14b8dc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aba7ac87ecba1851b2f38bd313c14b8dc">writeStructureEnergyForcesDataPostProcess</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:aba7ac87ecba1851b2f38bd313c14b8dc"><td class="mdescLeft">&#160;</td><td class="mdescRight">writes atomistics data for subsequent post-processing. Related to WRITE STRUCTURE ENERGY FORCES DATA POST PROCESS input parameter.  <br /></td></tr>
+<tr class="separator:aba7ac87ecba1851b2f38bd313c14b8dc"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a81e929d95a1e7eef56246ccb57fe7ceb" id="r_a81e929d95a1e7eef56246ccb57fe7ceb"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a81e929d95a1e7eef56246ccb57fe7ceb">writeGSElectronDensity</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:a81e929d95a1e7eef56246ccb57fe7ceb"><td class="mdescLeft">&#160;</td><td class="mdescRight">writes quadrature grid information and associated spin-up and spin-down electron-density for post-processing  <br /></td></tr>
+<tr class="separator:a81e929d95a1e7eef56246ccb57fe7ceb"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>abstract base class for dft </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a4dafda7f84155a31232f9f486c007988" name="a4dafda7f84155a31232f9f486c007988"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4dafda7f84155a31232f9f486c007988">&#9670;&#160;</a></span>~dftBase()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> dftfe::dftBase::~dftBase </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>This is required to correctly delete the derived class object through the base class ptr. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a6b9faf3b6e83f93f4871b6cd2ed5fac6" name="a6b9faf3b6e83f93f4871b6cd2ed5fac6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b9faf3b6e83f93f4871b6cd2ed5fac6">&#9670;&#160;</a></span>computeStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::computeStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#ad4a66cc1d352fca53cfbf42dd4276972">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a4d292401c658852ccec9289136cd4a61" name="a4d292401c658852ccec9289136cd4a61"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4d292401c658852ccec9289136cd4a61">&#9670;&#160;</a></span>deformDomain()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::deformDomain </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>deformationGradient</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>vselfPerturbationUpdateForStress</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSingleAtomSolutionsInitialGuess</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>print</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Deforms the domain by the given deformation gradient and reinitializes the dftClass datastructures. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a3092cea7c73c7b83cad342cb7f791ab7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a7d88b379db559eaeb4bf4a91e66567c5" name="a7d88b379db559eaeb4bf4a91e66567c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7d88b379db559eaeb4bf4a91e66567c5">&#9670;&#160;</a></span>getAtomLocationsCart()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::dftBase::getAtomLocationsCart </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current atom Locations in cartesian form (origin at center of domain) from dftClass. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#aef0c823cff5dab701dea490607d51364">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a4263546ddfcd61bbd9a0b02d2e731c57" name="a4263546ddfcd61bbd9a0b02d2e731c57"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4263546ddfcd61bbd9a0b02d2e731c57">&#9670;&#160;</a></span>getAtomLocationsFrac()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::dftBase::getAtomLocationsFrac </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current atom Locations in fractional form from dftClass (only applicable for periodic and semi-periodic BCs) </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#aec3dcbf0cf1a7c84a51e18452aaa02f0">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a901acff26b3f2059540ae6a9a50331f7" name="a901acff26b3f2059540ae6a9a50331f7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a901acff26b3f2059540ae6a9a50331f7">&#9670;&#160;</a></span>getAtomTypes()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::set&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; dftfe::dftBase::getAtomTypes </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current atom types from dftClass. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a1455926c513cbce6275d70b52740245a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="ae8894911ab9825182f4c062b5ad619e0" name="ae8894911ab9825182f4c062b5ad619e0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae8894911ab9825182f4c062b5ad619e0">&#9670;&#160;</a></span>getCell()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::dftBase::getCell </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current cell lattice vectors. </p>
+<dl class="section return"><dt>Returns</dt><dd>std::vector&lt;std::vector&lt;double&gt;&gt; 3 \times 3 matrix,lattice[i][j] corresponds to jth component of ith lattice vector </dd></dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a67cd18b3b95bbc7b7403c7a7a127fe98">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="af42b1f2a799a1c16d2a71770b9b656bb" name="af42b1f2a799a1c16d2a71770b9b656bb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af42b1f2a799a1c16d2a71770b9b656bb">&#9670;&#160;</a></span>getCellStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::dftBase::getCellStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current cell stress from dftClass. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#aba05e61c6786a517ce5dc07ceaa93acf">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a9be899150f9aef815cc7870d21d7dd0d" name="a9be899150f9aef815cc7870d21d7dd0d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9be899150f9aef815cc7870d21d7dd0d">&#9670;&#160;</a></span>getCellVolume()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftBase::getCellVolume </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current cell volume. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#add2ffcb7c3b99a19904aee11f557b902">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a9ac9d5a46e02de6f0ad10b2e430d563a" name="a9ac9d5a46e02de6f0ad10b2e430d563a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9ac9d5a46e02de6f0ad10b2e430d563a">&#9670;&#160;</a></span>getEntropicEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftBase::getEntropicEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a98f8c1f5830f7e1cfffb80b097e53cd4">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="ab4c604becc53153486be44ef1eb17c24" name="ab4c604becc53153486be44ef1eb17c24"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab4c604becc53153486be44ef1eb17c24">&#9670;&#160;</a></span>getForceonAtoms()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::dftBase::getForceonAtoms </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current atomic forces (configurational forces) from dftClass. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a438c8de7ce0dc4413d8e9708c7af6fe3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="ac80b75566ece1b6ef1f1b3dc05407d4f" name="ac80b75566ece1b6ef1f1b3dc05407d4f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac80b75566ece1b6ef1f1b3dc05407d4f">&#9670;&#160;</a></span>getFreeEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftBase::getFreeEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a1b7ad06e558e64f1c1fd344614bb607c">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a01e8b55e51c7a8990185951e6341fa9d" name="a01e8b55e51c7a8990185951e6341fa9d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a01e8b55e51c7a8990185951e6341fa9d">&#9670;&#160;</a></span>getInternalEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftBase::getInternalEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#ab36b6254b95baa538706158037607f8e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a0c4905daf2f1014991196d1711a3c3d2" name="a0c4905daf2f1014991196d1711a3c3d2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0c4905daf2f1014991196d1711a3c3d2">&#9670;&#160;</a></span>getParametersObject()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp; dftfe::dftBase::getParametersObject </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Get reference to dftParameters object. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#aab44255fa568411595ffc8ddf2c278e4">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a4b49c03e2c305ce7319a1f2dda1483df" name="a4b49c03e2c305ce7319a1f2dda1483df"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4b49c03e2c305ce7319a1f2dda1483df">&#9670;&#160;</a></span>getRhoNodalOut()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::dftBase::getRhoNodalOut </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#ab20867aefbbce9ac36b7d4d8d4f06ce1">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a28c0349208b040d8e5401e9e70f4e653" name="a28c0349208b040d8e5401e9e70f4e653"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a28c0349208b040d8e5401e9e70f4e653">&#9670;&#160;</a></span>getRhoNodalSplitOut()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::dftBase::getRhoNodalSplitOut </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#ab14771c1444085d2bbb89c7c5e062daa">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="ac755de640ef6723cdeb031e038b580b9" name="ac755de640ef6723cdeb031e038b580b9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac755de640ef6723cdeb031e038b580b9">&#9670;&#160;</a></span>getTotalChargeforRhoSplit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftBase::getTotalChargeforRhoSplit </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#aeca29d52a809fbaa8ebebfdf89778796">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a958ca745a65c58b46a4adc933494d354" name="a958ca745a65c58b46a4adc933494d354"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a958ca745a65c58b46a4adc933494d354">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::init </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#ad4499dece23f162aac7473a285733b9c">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="afb55667a7521ffe8a6b6aebce139ebc3" name="afb55667a7521ffe8a6b6aebce139ebc3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afb55667a7521ffe8a6b6aebce139ebc3">&#9670;&#160;</a></span>resetRhoNodalIn()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::resetRhoNodalIn </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>OutDensity</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#ac26846b6572f55561d77c40012d1c190">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a62350a0841630fdbebac2931d15439da" name="a62350a0841630fdbebac2931d15439da"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a62350a0841630fdbebac2931d15439da">&#9670;&#160;</a></span>resetRhoNodalSplitIn()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::resetRhoNodalSplitIn </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>OutDensity</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a53e2f7fa31f3e73abb7363f956940630">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a6a270166bb2f8dabcefa1cb7fabe58f9" name="a6a270166bb2f8dabcefa1cb7fabe58f9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6a270166bb2f8dabcefa1cb7fabe58f9">&#9670;&#160;</a></span>run()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::run </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a4e674d1a1b488744ce10ba62e34d3dde">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="abc1f4594ddf0955da8e160b054e44a38" name="abc1f4594ddf0955da8e160b054e44a38"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abc1f4594ddf0955da8e160b054e44a38">&#9670;&#160;</a></span>set()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::set </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#af80af253ca8d462a2cb4ebbf8ebb9f67">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="abd320fa08778b4b1bc46e837b5f1ccbb" name="abd320fa08778b4b1bc46e837b5f1ccbb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abd320fa08778b4b1bc46e837b5f1ccbb">&#9670;&#160;</a></span>solve()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::tuple&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::dftBase::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeForces</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeStress</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isRestartGroundStateCalcFromChk</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a44c4ac530ac581a68d4aebba4dfefc4b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="ab876a152d60a2dcd491f5f308226d947" name="ab876a152d60a2dcd491f5f308226d947"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab876a152d60a2dcd491f5f308226d947">&#9670;&#160;</a></span>trivialSolveForStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::trivialSolveForStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a44940d629d757b238a3aaf2e90cb4f5f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a141f823163a2e85369902c4b9dd67b1a" name="a141f823163a2e85369902c4b9dd67b1a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a141f823163a2e85369902c4b9dd67b1a">&#9670;&#160;</a></span>updateAtomPositionsAndMoveMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::updateAtomPositionsAndMoveMesh </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>globalAtomsDisplacements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>maxJacobianRatioFactor</em><span class="paramdefsep"> = </span><span class="paramdefval">1.25</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSingleAtomSolutionsOverride</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a3d22fd6c8d30e469545ed8ad23b96554">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a73d4175a99cc0ab5375bc71e46aea450" name="a73d4175a99cc0ab5375bc71e46aea450"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a73d4175a99cc0ab5375bc71e46aea450">&#9670;&#160;</a></span>writeDomainAndAtomCoordinates() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::writeDomainAndAtomCoordinates </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writes the current domain bounding vectors and atom coordinates to files, which are required for geometry relaxation restart </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a3918d3472b084f92f7dd8735461a0daa">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="ac7b6118827a36904146178af3426c3ef" name="ac7b6118827a36904146178af3426c3ef"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac7b6118827a36904146178af3426c3ef">&#9670;&#160;</a></span>writeDomainAndAtomCoordinates() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::writeDomainAndAtomCoordinates </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>Path</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writes the current domain bounding vectors and atom coordinates to files for structural optimization and dynamics restarts. The coordinates are stored as: 1. fractional for semi-periodic/periodic 2. Cartesian for non-periodic. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">Path</td><td>The folder path to store the atom coordinates required during restart. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a21182a87d79cef7d6100bde2bf9c436e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a81e929d95a1e7eef56246ccb57fe7ceb" name="a81e929d95a1e7eef56246ccb57fe7ceb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a81e929d95a1e7eef56246ccb57fe7ceb">&#9670;&#160;</a></span>writeGSElectronDensity()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::writeGSElectronDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>Path</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writes quadrature grid information and associated spin-up and spin-down electron-density for post-processing </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">Path</td><td>The folder path to store the atomistics data. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#ae05e3d3e395a0c7195a408905abd5b30">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="addd8918b0a2b31a20979686ab946375e" name="addd8918b0a2b31a20979686ab946375e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#addd8918b0a2b31a20979686ab946375e">&#9670;&#160;</a></span>writeMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::writeMesh </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a12b4792692756f063516c270ff340192">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="aba7ac87ecba1851b2f38bd313c14b8dc" name="aba7ac87ecba1851b2f38bd313c14b8dc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba7ac87ecba1851b2f38bd313c14b8dc">&#9670;&#160;</a></span>writeStructureEnergyForcesDataPostProcess()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftBase::writeStructureEnergyForcesDataPostProcess </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>Path</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writes atomistics data for subsequent post-processing. Related to WRITE STRUCTURE ENERGY FORCES DATA POST PROCESS input parameter. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">Path</td><td>The folder path to store the atomistics data. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_class.html#a2963e94fb9ac07e2dc10782c0a2223b3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="dft_base_8h_source.html">dftBase.h</a></li>
+</ul>
+</div><!-- contents -->
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dft_class.html">dftClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a86543e9d7b4d803fad619e36c0d51206">a0</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a63cc1d4f225905e62d69f4615eb0442e">addAtomicRhoQuadValuesGradients</a>(dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureGradValueData, const bool isConsiderGradData=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa2db3a35f38977768e09cc214d7bcc91">aposterioriMeshGenerate</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a1e31a4e4affb182a1043e7ebc0ecb89b">applyHomogeneousDirichletBC</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;onlyHangingNodeConstraints, dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6c48849dbb4d9b15c9f742587c90fcb8">applyKerkerPreconditionerToTotalDensityResidual</a>(kerkerSolverProblem&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt; &amp;kerkerPreconditionedResidualSolverProblem, dealiiLinearSolver &amp;CGSolver, const distributedCPUVec&lt; double &gt; &amp;residualRho, distributedCPUVec&lt; double &gt; &amp;preCondTotalDensityResidualVector)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab1c71723b87ddd2d6f5e791b9e79a0ea">applyMultipoleDirichletBC</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;onlyHangingNodeConstraints, dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2e1ed95d5c8e435864c3fd1ba4ee0be7">applyPeriodicBCHigherOrderNodes</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2da1ee7221aa1ae95ded1dd5f784dd71">atomLocations</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a0b14012b6867570cfd7c303fd0a24efc">atomLocationsFractional</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aeaf41a588180be4774af860c798160c3">atomTypes</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a38f5c1429bb399a79cf2b6f80ef9b00e">bLow</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8c401f173a72b692faa749ec49727939">calculateNearestAtomDistances</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9fcbac29b3b715625df69b0283532427">calculateSmearedChargeWidths</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aef8ce36a5ec9aa30f121f6bbea3fc519">clearRhoData</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab1ea643191363b0c341204e8eac60076">compute_fermienergy</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput, const double numElectronsInput)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad25b1640ed3e3e232caeccb6dbaab11f">compute_fermienergy_constraintMagnetization</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad6253bc9fcf9dc36d0efbdae2e1f0dcb">compute_ldos</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput, const std::string &amp;fileName)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6f0f7e67103124bc348ffce471640b60">compute_localizationLength</a>(const std::string &amp;locLengthFileName)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a95a8ba5326648defc9ae4c04cd3ca3e6">compute_pdos</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput, const std::string &amp;fileName)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa00581f29262e212b41b91488fee4222">compute_rhoOut</a>(const bool isConsiderSpectrumSplitting, const bool isGroundState=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a668a1681a61baa1a91e134bc68fbc633">compute_tdos</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput, const unsigned int highestStateOfInterest, const std::string &amp;fileName)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae640a2abd1c3f9a6df5e9af53b82ec78">computeMaximumHighestOccupiedStateResidualNorm</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;residualNormWaveFunctionsAllkPoints, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesAllkPoints, const double _fermiEnergy)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a0761e0cda6b9f9a37b52245bbf1ebb17">computeMaximumHighestOccupiedStateResidualNorm</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;residualNormWaveFunctionsAllkPoints, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesAllkPoints, const unsigned int highestState)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3714ddc8856200c7787bbd5466e902d2">computeMultipoleMoments</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int densityQuadratureId, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoQuadValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; *bQuadValues)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#acdefebabc3b1ec12db8c077c1e92b79a">computeOutputDensityDirectionalDerivative</a>(const distributedCPUVec&lt; double &gt; &amp;v, const distributedCPUVec&lt; double &gt; &amp;vSpin0, const distributedCPUVec&lt; double &gt; &amp;vSpin1, distributedCPUVec&lt; double &gt; &amp;fv, distributedCPUVec&lt; double &gt; &amp;fvSpin0, distributedCPUVec&lt; double &gt; &amp;fvSpin1)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a1e8592a69e1d772c5089f5a8bc8f99ca">computeResidualNodalData</a>(const distributedCPUVec&lt; double &gt; &amp;outValues, const distributedCPUVec&lt; double &gt; &amp;inValues, distributedCPUVec&lt; double &gt; &amp;residualValues)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac8dbae492f3f47c14cde2e57048e6a2f">computeResidualQuadData</a>(const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;outValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;inValues, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;residualValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;JxW, const bool computeNorm)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a547e20a49731c01009d4ed937c5bb18e">computeRhoInitialGuessFromPSI</a>(std::vector&lt; std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &gt; eigenVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac919adb07b374148118eff897e7b48fc">computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime</a>(distributedCPUVec&lt; double &gt; &amp;fv, distributedCPUVec&lt; double &gt; &amp;fvSpin0, distributedCPUVec&lt; double &gt; &amp;fvSpin1)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a988133cac136e9cacf691b259e96127a">computeRhoNodalFromPSI</a>(bool isConsiderSpectrumSplitting)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac94d727b8ebe8274dd9e697e2d88abc0">computeRhoNodalMassVector</a>(dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;massVec)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad4a66cc1d352fca53cfbf42dd4276972">computeStress</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab8a2284b0304e6e20d85b7ef98e379c1">computeTraceXtHX</a>(unsigned int numberWaveFunctionsEstimate)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aaccec3a8909f5d2bbb9263abf5631988">computeTraceXtKX</a>(unsigned int numberWaveFunctionsEstimate)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4094d121bc42b6237cbdffeb4e289e32">computeVolume</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6484a9f68e5aa6f4ce73843ab5dcb842">computeVselfFieldGateauxDerFD</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a650143a551a02c0c53ba4662a70de4c7">computing_timer</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aba9bbb803e8872ea2620d7e7f0a4ef47">computingTimerStandard</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a1d4ec246a66791e27ec3bab4a12d9da9">constraintsNone</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4a213ffbb8e0501e4a9f01bdaaefa53a">constraintsNoneDataInfo</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#acedd131117e8c7213468b9bed2b5fd78">constraintsNoneEigen</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a94ce80933fe52a291dbef96e3389c5d7">constraintsNoneEigenDataInfo</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3585251402041d382edbe690e9ba17cb">createMasterChargeIdToImageIdMaps</a>(const double pspCutOff, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions, std::vector&lt; std::vector&lt; int &gt; &gt; &amp;globalChargeIdToImageIdMap)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6b537567bdf342769b03303a4788e62d">createpRefinedDofHandler</a>(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;triangulation)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#abb3f57468b2002ab62deb0fcc7914f01">d_affineTransformMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a007c060c61de790b7fd9948b7dc2b516">d_atomicRhoScalingFac</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4c2db42cc615210b16cb1d15f0b78d10">d_atomIdPseudopotentialInterestToGlobalId</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6e32eb42afb3e8e05bdd24150f40b246">d_atomLocationsAutoMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aba84ebabab6b8725306bd973d6606e7d">d_atomLocationsInterestPseudopotential</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a89762fe9cb0be2d7822bcc5ff79de5b3">d_atomNodeIdToChargeMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8994e2a09678b7e04ef033daa1fc2483">d_atomsDisplacementsGaussianRead</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4be4ea29bbc88c56272773a1620faa63">d_atomTypeAtributes</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae004efa3ef575a475cbe15f405039244">d_autoMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6ee1f69b7f3e8aa41019ee1a384e4012">d_autoMeshMaxJacobianRatio</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a58d4674b2a65adeabaf9ddcb7686ec9e">d_baseDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a89749566d78c3fb046b4eb04be544fb8">d_basisOperationsPtrElectroHost</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#afd04ff21f10629adaafeb29024498f73">d_basisOperationsPtrHost</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a22d2fb1ea7e0e3bafc59bb56e61bcc6f">d_bCellNonTrivialAtomIds</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#af69baadfb432ba5cece287bf80f80786">d_bCellNonTrivialAtomIdsBins</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a073e00e92d193c605d6a74c5babd53b5">d_bCellNonTrivialAtomImageIds</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a62dfb08531a645cbbd6a5c3e4c79731d">d_bCellNonTrivialAtomImageIdsBins</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae6c13f8b6820e72ffa664d1c9397791b">d_binsStartDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a56c13e9b2b5e26114983ab88974bd7b9">d_BLASWrapperPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa3e7913988992c27bf416c374cc48741">d_BLASWrapperPtrHost</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae9ca1006bcbd6e8000f25bc4c7cbc9e0">d_bQuadAtomIdsAllAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae0a2c45d4c0ca616abdac0e61ad686fc">d_bQuadAtomIdsAllAtomsImages</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a297a88111b37dc7f57f1133c1fd36484">d_bQuadValuesAllAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a240d6717878c94bc2142ade0b780b275">d_closestTriaVertexToAtomsLocation</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aad3b062bc631436b6f970b66fb0f0eaf">d_constraintsForHelmholtzRhoNodal</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a77fc8729fd1812e5289464f2bda83230">d_constraintsForPhiPrimeElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aba14985a955c13b4e037c6765680b439">d_constraintsForTotalPotentialElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a7443ba6defd3eb6ff9a0b9897dfc1371">d_constraintsPRefined</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9156607b55d1ed375f83458c3a08fbc5">d_constraintsPRefinedOnlyHanging</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a339bb1bd4fb4bf3a1cdb257705d0685a">d_constraintsRhoNodal</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa3c54e2271212b2d788dc240f6dc4dab">d_constraintsRhoNodalInfo</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9ba8f665db9cdde48f0d7768b5863583">d_constraintsRhoNodalOnlyHanging</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a49af6efaf0323a028fd871e36aafd06f">d_constraintsVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4e9719a5f9e5e0d51969451bc34e5c09">d_constraintsVectorElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#acc7f901acaf877a9c62ba9014def0dd4">d_controlPointLocationsCurrentMove</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a09d1bcd50e2de914f0a5eb45f937f0a2">d_densityDofHandlerIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a323b1438955ebeadf981e793e638af94">d_densityDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a471420e8e16557a788d0058e7b00d9f5">d_densityInNodalValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#abdec5532c4f26792a06e1753b5787100">d_densityInQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a262693c667b29c4ff1a4ad86638726bf">d_densityMatDerFermiEnergy</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a534a26ad9aa68270c802b1e8bb433fc0">d_densityOutNodalValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8b42cd1e123e5743e525eedc04cd6bde">d_densityOutQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9e28c13c4c9e471e75d1d3b63f11bd14">d_densityQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a29fc28f17f2827f1bed79c6e12240e40">d_densityQuadratureIdElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9cbcac4f2a55da3cdb8f247e2418a52d">d_densityResidualNodalValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa7b3827e6f3fe0aed010a1674ea251b9">d_densityResidualQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aafeb484f2945e9a0ea6a998d8f58e17f">d_densityTotalInValuesLpspQuad</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aca759d0f3d3bd0002915a9a04fe8a568">d_densityTotalOutValuesLpspQuad</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a016462ce2e630846af5d59adeb237af9">d_dftfeScratchFolderName</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aeb1755ca41f944220cb7eda37e71dfd7">d_dftParamsPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a57b47faf64cd6b6ef147dbd3c8cbb5a8">d_dipole</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#af01a791c3ea81dbb4bac3494da1f4432">d_dispClosestTriaVerticesToAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aba3562baa285a9e01c8eab511a20e79b">d_dispersionCorr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a1f4ae428cb463619caae47fd399ae08e">d_dofHandlerPRefined</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a192ff7961c8d1fd7584e59fc6b42a15e">d_dofHandlerRhoNodal</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a1c3b497537e81b17407ed9927e1d5c4c">d_domainBoundingVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8a6bd750b6fb1081ac21fd53dd85d2f6">d_domainVolume</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a29723cf9a806a4862ecc56920903c398">d_eigenDofHandlerIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa3a5be71d2cdfb701bbb78356468ddd4">d_eigenVectorsDensityMatrixPrimeHost</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab7cee2e03b589e6f2f68ad64aff19cd6">d_eigenVectorsFlattenedHost</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a67722b7768258d9f3d6ec27e259fcd18">d_eigenVectorsRotFracDensityFlattenedHost</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#abdb9e503d2e158fc88ec518110bd0647">d_elpaScala</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a0cd0886f759e54f07d7e6e3219233251">d_entropicEnergy</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a482c90e76115238fffb99932d7f39298">d_excManagerPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a336ba8b2f95384b8bd0d68693dc27bd7">d_feOrderPlusOneQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a883df10abd5f57e5b6cf9c5235157bb1">d_flatTopWidthsAutoMeshMove</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a671c2ba43181ee6d84be5befe38d5fac">d_forceDofHandlerIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac0453761dd1b5b2d060f3dee33612659">d_forceDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a02c7c252ab62832173e398b486969b8d">d_freeEnergy</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a75d60db7637b22b58e725139233981f2">d_freeEnergyInitial</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a24b78b9b0d6814ba2a05e143e34e703b">d_fvcontainerVals</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ade7a232c78ea7c5bd06380e4e780d6a8">d_fvSpin0containerVals</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa9a022aeca3e855b9da2806bac854115">d_fvSpin1containerVals</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a0d50c2fae94b598ff411042fe5eb47ab">d_gaussianConstantsAutoMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a594a254262432e134dc160aad61cb30e">d_gaussianConstantsForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad2a9784d708c2272e76216545465bb47">d_gaussianMovementAtomsNetDisplacements</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab6a9731bb5024d791410a53a9fa0c8a1">d_gaussianMovePar</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad1565e5aa7de006a87353291527c3481">d_generatorFlatTopWidths</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#af6e9eb7392e7f564fa7fcfadf8a7460d">d_gllQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad76ed8f8a99211075579a5afbf0da7a8">d_globalChargeIdToImageIdMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a219a5febbb5adb6ad6cbe874e2b55a6a">d_globalChargeIdToImageIdMapTrunc</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8659226718bed0ecfe02036d403b2df1">d_globalTimer</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aef610773dc9874b384d1f83a04cb33b0">d_gradbQuadValuesAllAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#abcb758848bc5ed1b4cac153e9893ed0d">d_gradDensityInQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8ec82b2b3b0ffcddcd5d1ad0a77f946e">d_gradDensityOutQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2a6b61d57bd3350fb64b188cbb30b74f">d_gradDensityResidualQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a550d0ce90e9bdb77aaae710d0ba4afcb">d_gradDensityTotalInValuesLpspQuad</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aede871a660ba81cfd15a278b0d2f6d5d">d_gradDensityTotalOutValuesLpspQuad</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa71b55ec13de53830302b76f043a5fbe">d_gradRhoAtomsValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a218bb3d2d5c42a7f53e1ca282f417de0">d_gradRhoAtomsValuesSeparate</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8f42b97e9101af78bf62cecc05dbb79f">d_gradRhoCore</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a28090da5dc0bd826f4c649d22716cbc2">d_gradRhoCoreAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a636cbd24eacb02bf20f451171629eedf">d_groundStateDensityHistory</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3b97815dc0b13e8a04e821e682b8a2ad">d_groundStateEnergy</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae6772f3b8e1aab08b3ee0aaac1b5b0d8">d_helmholtzDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a442460b9d3ff02798df282ae90c616a8">d_hessianRhoAtomsValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab610bb08ff662fffab80d0962a92de35">d_hessianRhoAtomsValuesSeparate</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a10812785d680913b518880afb32956dd">d_hessianRhoCore</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a5df068f5db4c2574467f7957f1a894fe">d_hessianRhoCoreAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6027f7e869d90695a5c2c11f960118a6">d_imageCharges</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a65f3070df26e891972a591ade4fc12c2">d_imageChargesTrunc</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aaaef770c3b16536363a0504050eb2f36">d_imageIds</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9638ae4f5312995755f856135456bb3b">d_imageIdsTrunc</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a7155834f651c4ee462ad31d9fbec308d">d_imagePositions</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aba949adc18df7b2bc1963b17a0834040">d_imagePositionsAutoMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a39f276a9f3ea627bf032e08648dccc9e">d_imagePositionsTrunc</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a569901ed4c38e980d12d0d6a3e9ffc6f">d_isAtomsGaussianDisplacementsReadFromFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4c756cef31551c3b06cdd9e9a57e094a">d_isFirstFilteringCall</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8aeedc5b34df146be5feeeae8362e386">d_isRestartGroundStateCalcFromChk</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9d98e71aed72faef7a00b3104d8f4efe">d_kohnShamDFTOperatorPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa0f56e5a21608c436818c0a180af4e51">d_kohnShamDFTOperatorsInitialized</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2e262405171475be8b65d72541d24681">d_kPointCoordinates</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a7e60c141495589213db9b7c01f2d4c50">d_kPointWeights</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a97bd50af5677776dbba2b3f8bd098bd0">d_locallyRelevantDofsPRefined</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8b70a2acac6e535661ee2e9e47e7430b">d_locallyRelevantDofsRhoNodal</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9aaeb24b1fc261f4dc3ff01b0613d4cf">d_localVselfs</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab24ca6c5c00e03dfbf48ffdcdfe82180">d_lpspQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#accb4a3bca89d442e1b58230e87b075ad">d_lpspQuadratureIdElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a83bb13789dd8e52d36670892005e5b4f">d_magInNodalValuesRead</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a60d5498d60241935f07a89b124713d4c">d_matrixFreeDataPRefined</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a73b1c25a6e797dc0fc735c2fa91c7780">d_mesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad6b5c78f8e310ae895646006ef06ea64">d_minDist</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aed9a70dfc8304ae446ba8e33e85b1b0d">d_mixingScheme</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a16dd5d49d9dcffe45810247233f583ae">d_monopole</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a09b07547e0eaee1c1342f02842bc3ca7">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9a64e0f5df3846c5c98741c04e7b4066">d_nearestAtomDistances</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a05f683a62b13fee2eb08d85f6d478992">d_nearestAtomIds</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aad0be10acbd2fc3e81e8ba912893b4b4">d_netFloatingDispSinceLastBinsUpdate</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aac08ce58c970bc8ce9500600dd1f977e">d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a5166bbbc0a34ff21dd812f5011570c6a">d_nlPSPCutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab729b8950cb8b0bd2f6483fe4ccfa7a9">d_nlpspQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab680212c1d8ada40434d71592215ba11">d_noConstraints</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4c5cd9560f1b4c6df0acfa99f69be7ed">d_nOMPThreads</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8ef1408341304ab0789c79b180e3cda4">d_nonAtomicWaveFunctions</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a89d149242d903880a0cb8e85df0137be">d_nonPeriodicDensityDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#abe0de5558bf26ad09ee487d4c87e5068">d_numEigenValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a33de6e068f610eeebd4f2098cfaae27c">d_numEigenValuesRR</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6fb0a53f5e3a611766046f411ed0cd2a">d_oncvClassPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8f867325a36a9a3d434f59fbcea9eede">d_phiExt</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a031a845678da650a5f0ce2b9afabe7e4">d_phiExtDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aafaa3608dae2d7d496d34618ea94aa14">d_phiInQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4610779d5c116b91355ef726c8a507bb">d_phiOutQuadValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac043deff965a3543c591aebb476b94cb">d_phiPrime</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a1cfc05a8e84d96f4536f346b875afc24">d_phiPrimeDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9eed5666c24babd2ddbbc22f2d0ddf91">d_phiPrimeSolverProblem</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a28053790675dbee2b5d38f952303c733">d_phiTotalSolverProblem</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a0918c9f98173741b9fa8d774ca7ff0e9">d_phiTotAXQuadratureIdElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a961dbed4f99c690dbb39351e57aacd8c">d_phiTotDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#acb869e3a39d249b3c8a4312410d6e002">d_phiTotRhoIn</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a09e442d4dfdfd8095f44e0c349428b3c">d_phiTotRhoOut</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8312ef49cdf4f06ef73ece9c6b42ce5e">d_preCondTotalDensityResidualVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab76fc04f101391c9ec1e698a163c0a22">d_pseudoVLoc</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#abc506b04163e4673a4cd9da9a7416c7c">d_pseudoVLocAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#adcb8429c36c6b93accfa018a473a4761">d_pspCutOff</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab2ca14b336c9c6a112e372277779e26e">d_pspCutOffTrunc</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aff851f165c260fe9e3df0f69d73f3427">d_quadrupole</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a7c66612f606ea28c83b6ff8d75bf3339">d_rankCurrentLRD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad6015c848a8996fb5e284fb25d675ef2">d_reciprocalLatticeVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a56f4185e8413e1c2726fab5763ef8757">d_relativeErrorJacInvApproxPrevScfLRD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a34732b7ecb9dbab907f57583f310ec2e">d_residualNormPredicted</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a86501ba5295a6b1be83a99eccd548193">d_residualPredicted</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a5c53e5fec248a696bb1a5ccc90c10cae">d_rhoAtomsValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2fa4d6cc069da6acfd0a696496a53918">d_rhoAtomsValuesSeparate</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#abf9fec77894364989c19acc2cd14bc21">d_rhoCore</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a64eeb123019a15c8d10e39760d762dcf">d_rhoInNodalValuesRead</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4b9516cd029580c6f503d7249d089ce8">d_rhoNodalFieldRefined</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac5a8e1ac17cfd38e8daf2e2ab380caea">d_rhoOutNodalValuesDistributed</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3f01f3de4f55b62d7440bdde6aeb3778">d_rhoOutNodalValuesSplit</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a5ab9a8cada40663f988e242eb630f261">d_smearedChargeMoments</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a5f0a54d0fa4400d6cca1f884c732f809">d_smearedChargeMomentsComputed</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a427a6f75c8d02a93e2b3e75ede67f534">d_smearedChargeQuadratureIdElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#af39f672c0162e54c077e279ccb2e7c31">d_smearedChargeScaling</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a98eaf644db48bb34b7897affbcd7e51f">d_smearedChargeWidthMin</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3b257da36fae465dee7ef7cfeea08834">d_smearedChargeWidths</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aff6000c0ae43ca8326bc61e71262ad82">d_sparsityPatternQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a7e2a952bd59645e0c75c99d31e388a3e">d_subspaceIterationSolver</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8067d6ad6d2361a917c0cb84dd713d66">d_supportPoints</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a740408eef9713e864efff14d604b3128">d_supportPointsEigen</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a5267dfc9b5ad12c014273ebf42e5c340">d_supportPointsPRefined</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad8f2cb515d949051884ff0079a5802f0">d_tempEigenVec</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#adb2d91b0d8e528fc126f2d6f2c6a12bd">d_tolReached</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a0921a2c3d3ce677b733997410a08d972">d_upperBoundUnwantedSpectrumValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8504723c176650b7be8930a2373c8a80">d_vcontainerVals</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a54206e45b7117b4046043ff9b78abc79">d_vselfBinsManager</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#add96c634324105cb6147b9bd83d37b82">d_vselfFieldGateauxDerStrainFDBins</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a000b2f07684508d7d31542780beca10f">d_vSpin0containerVals</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aec55133801f74f3e5ea54bc7df5d8b92">d_vSpin1containerVals</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3a3c6423dbb6a95d239efe7067badf3a">d_wfcInitTruncation</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3092cea7c73c7b83cad342cb7f791ab7">deformDomain</a>(const dealii::Tensor&lt; 2, 3, double &gt; &amp;deformationGradient, const bool vselfPerturbationUpdateForStress=false, const bool useSingleAtomSolutionsOverride=false, const bool print=true)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad420bf2a3e2c1ca648820f698f6ffef9">determineAtomsOfInterstPseudopotential</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomCoordinates)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#acb2b928891df533b6eec8405dcebc2a9">determineOrbitalFilling</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a7ec2a2356b29e896301a343d0606bdc9">dftClass</a>(const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;interpoolcomm, const MPI_Comm &amp;interBandGroupComm, const std::string &amp;scratchFolderName, dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a53d8f166d0fe89d975a2282c40cab43f">dofHandler</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aff4daedf36758aef9b149c0a6c66c311">dofHandlerEigen</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad190d0def7c316dda3afea1ade0c8440">eigenValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2da58a9055e355443671463aa891f564">eigenValuesRRSplit</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#af1612ad0f3be5f09edd19c311d77617e">FE</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3e52c6ffc2d315bb8fcad461582f55f4">FEEigen</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aab20dd4296fc3debaaec6d0f088ba797">fermiEnergy</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2fd5c513233dad1680783771b979867f">fermiEnergyDown</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a25e19340bca90437ab47951337dba59f">fermiEnergyUp</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a81387e05d7fe52554c2aba25dbfba0d1">fieldGradl2Norm</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataObject, const distributedCPUVec&lt; double &gt; &amp;field)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a5557fffd3f96fa47f91dfad2bd3acf95">finalizeKohnShamDFTOperator</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab89cd27acacc873f839fdb1bef63a322">forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">friend</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad91780dc421439e559d181043163c3dc">forcePtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a31f6cd17e2dd532fe945e502a25f936d">generateImageCharges</a>(const double pspCutOff, std::vector&lt; int &gt; &amp;imageIds, std::vector&lt; double &gt; &amp;imageCharges, std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a19961529f3d534fa18298f7f76e99531">generateMPGrid</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aef0c823cff5dab701dea490607d51364">getAtomLocationsCart</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aec3dcbf0cf1a7c84a51e18452aaa02f0">getAtomLocationsFrac</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a1455926c513cbce6275d70b52740245a">getAtomTypes</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a67cd18b3b95bbc7b7403c7a7a127fe98">getCell</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aba05e61c6786a517ce5dc07ceaa93acf">getCellStress</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#add2ffcb7c3b99a19904aee11f557b902">getCellVolume</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a98f8c1f5830f7e1cfffb80b097e53cd4">getEntropicEnergy</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a438c8de7ce0dc4413d8e9708c7af6fe3">getForceonAtoms</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a1b7ad06e558e64f1c1fd344614bb607c">getFreeEnergy</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab36b6254b95baa538706158037607f8e">getInternalEnergy</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad18bad34001ab8d6b15ffaaa0d0e0a13">getLocalDofIndicesImag</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6b79aeb0e60d013af40a9541f3702812">getLocalDofIndicesReal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae38cfe44dca47e54a58bbf28dfb40f91">getLocalProcDofIndicesImag</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3f6df1ec1b63b5c2ed40f79c816d65bf">getLocalProcDofIndicesReal</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad1793ad9ed5222692eebb6f1ed69c361">getMatrixFreeData</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aab44255fa568411595ffc8ddf2c278e4">getParametersObject</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab20867aefbbce9ac36b7d4d8d4f06ce1">getRhoNodalOut</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab14771c1444085d2bbb89c7c5e062daa">getRhoNodalSplitOut</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aeca29d52a809fbaa8ebebfdf89778796">getTotalChargeforRhoSplit</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad4499dece23f162aac7473a285733b9c">init</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a104763dfc2f40f21092300649eee7e6e">initAtomicRho</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a0de1d9dd1b030bbc307a4d1a498c7926">initBoundaryConditions</a>(const bool recomputeBasisData=true, const bool meshOnlyDeformed=false, const bool vselfPerturbationUpdateForStress=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a21130962085838fdf9c6fda4f9b77e3a">initCoreRho</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab99264a6ced16003de321e730f385e4e">initElectronicFields</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aaef9ab3d3aeeb2138dc2026fdbb1807f">initializeKohnShamDFTOperator</a>(const bool initializeCublas=true)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a803d068a0fdc0c21ef9ac3442c67d51d">initImageChargesUpdateKPoints</a>(bool flag=true)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3f6bc7dcae0520b81a2b6487cc6f9671">initLocalPseudoPotential</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, const unsigned int lpspQuadratureId, const dealii::MatrixFree&lt; 3, double &gt; &amp;_matrix_free_data, const unsigned int _phiExtDofHandlerIndex, const dealii::AffineConstraints&lt; double &gt; &amp;phiExtConstraintMatrix, const std::map&lt; dealii::types::global_dof_index, dealii::Point&lt; 3 &gt; &gt; &amp;supportPoints, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinManager, distributedCPUVec&lt; double &gt; &amp;phiExt, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;_pseudoValues, std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;_pseudoValuesAtoms)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa72c6260d7536b50f1923ca41da326eb">initNoRemesh</a>(const bool updateImagesAndKPointsAndVselfBins=true, const bool checkSmearedChargeWidthsForOverlap=true, const bool useSingleAtomSolutionOverride=false, const bool isMeshDeformed=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a369876f5f352e0c43f1bbd0eece4c9c5">initnscf</a>(KohnShamHamiltonianOperator&lt; memorySpace &gt; &amp;kohnShamDFTEigenOperator, poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt; &amp;phiTotalSolverProblem, dealiiLinearSolver &amp;CGSolver)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a676d1e02218d26db361ce7fca06c3d72">initpRefinedObjects</a>(const bool recomputeBasisData, const bool meshOnlyDeformed, const bool vselfPerturbationUpdateForStress=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae7b278acb1eb7b10283318cc2c4e6a5c">initPseudoPotentialAll</a>(const bool updateNonlocalSparsity=true)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8aef7a8490035bef07a7bf1ea43a1414">initRho</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8c9b3f798b88659f406f873cc8f54f3d">initUnmovedTriangulation</a>(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;triangulation)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2d5b00efea0c1b9c8d46f5e8e242ab33">interBandGroupComm</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a9570883ffa4d543cd4867ba40ded0e83">interpolateDensityNodalDataToQuadratureDataGeneral</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int dofHandlerId, const unsigned int quadratureId, const distributedCPUVec&lt; double &gt; &amp;nodalField, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureGradValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureHessianValueData, const bool isEvaluateGradData=false, const bool isEvaluateHessianData=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa96455392f0961f9812944bbab9133a1">interpolateDensityNodalDataToQuadratureDataLpsp</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int dofHandlerId, const unsigned int quadratureId, const distributedCPUVec&lt; double &gt; &amp;nodalField, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureGradValueData, const bool isEvaluateGradData)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aed1fbb745aa0bf8b74bafe367794931a">interpolateElectroNodalDataToQuadratureDataGeneral</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int dofHandlerId, const unsigned int quadratureId, const distributedCPUVec&lt; double &gt; &amp;nodalField, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureGradValueData, const bool isEvaluateGradData=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a63fdb43bc8fe5eaf8dccbf8cf753e0aa">interpoolcomm</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a10771c7d818e35f064d578e57d9754ec">kohnShamEigenSpaceCompute</a>(const unsigned int s, const unsigned int kPointIndex, KohnShamHamiltonianOperator&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;kohnShamDFTEigenOperator, elpaScalaManager &amp;elpaScala, chebyshevOrthogonalizedSubspaceIterationSolver &amp;subspaceIterationSolver, std::vector&lt; double &gt; &amp;residualNormWaveFunctions, const bool computeResidual, const bool isSpectrumSplit=false, const bool useMixedPrec=false, const bool isFirstScf=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aed13f777722756e2c6c8ec50345098a8">kohnShamEigenSpaceComputeNSCF</a>(const unsigned int spinType, const unsigned int kPointIndex, KohnShamHamiltonianOperator&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;kohnShamDFTEigenOperator, chebyshevOrthogonalizedSubspaceIterationSolver &amp;subspaceIterationSolver, std::vector&lt; double &gt; &amp;residualNormWaveFunctions, unsigned int ipass)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a36fda91987804120234a19934f14a74c">kohnShamEigenSpaceFirstOrderDensityMatResponse</a>(const unsigned int s, const unsigned int kPointIndex, KohnShamHamiltonianOperator&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;kohnShamDFTEigenOperator, elpaScalaManager &amp;elpaScala)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a704fb8d5bc4900a8832a22a097d6d1f7">kPointReducedCoordinates</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a273909c752d6f0fc80e794b5ccf0075b">l2ProjectionQuadDensityMinusAtomicDensity</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, const unsigned int dofHandlerId, const unsigned int quadratureId, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, distributedCPUVec&lt; double &gt; &amp;nodalField)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac898e6ba67d97e38b9be439ecabae409">l2ProjectionQuadToNodal</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, const unsigned int dofHandlerId, const unsigned int quadratureId, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, distributedCPUVec&lt; double &gt; &amp;nodalField)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a31da94dd22dfbbc3136588d8977d4260">loadPSIFiles</a>(unsigned int Z, unsigned int n, unsigned int l, unsigned int &amp;flag)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#add854078fa83e7a8462373923c4d4ea0">loadTriaInfoAndRhoNodalData</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a152778073e37c6ded6948149a2dd56c3">local_dof_indicesImag</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2d5ef77490be916085f36fc10c1f36ab">local_dof_indicesReal</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a183cb2f48d86dacf52f0ed138d9adf33">locally_owned_dofs</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a21703693bb727fb5cc30d936686c286b">locally_owned_dofsEigen</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae43a01811776419d36056b4532045342">locally_relevant_dofs</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae43955efb442c0e0402047876577cad7">locally_relevant_dofsEigen</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6d32d56a35a26d23b1c7af04f76cc174">localProc_dof_indicesImag</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad81ed2be9a6d53368eba41c3ca4767d9">localProc_dof_indicesReal</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a111f62935e76686ae3ed8a73cacefb90">locateAtomCoreNodes</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, std::map&lt; dealii::types::global_dof_index, double &gt; &amp;atomNodeIdToChargeValueMap)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a20047365b4686ee2e01651418ce6176b">locatePeriodicPinnedNodes</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrixBase, dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3b57f2cf872b0939f2614b830be83b6e">lowerBoundKindex</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6380af9e40e56f2d4365e8aa208b0719">lowrankApproxScfDielectricMatrixInv</a>(const unsigned int scfIter)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a34f2ada95a1c1a7a20b3a9d911366804">lowrankApproxScfDielectricMatrixInvSpinPolarized</a>(const unsigned int scfIter)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab1493ef3ad972c851654a8ef640c73f8">matrix_free_data</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#adc7fd80efeaa869d464a2c5d2705b130">moveMeshToAtoms</a>(dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulationMove, dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulationSerial, bool reuseFlag=false, bool moveSubdivided=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a166aa5ba1e66fa8980c615bd4574c459">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a5d9ce6c007ae91bb3b4426e8afba0b13">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8700a1fe1f162afd6f700665e2e6db01">noRemeshRhoDataInit</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a7c4b33d6f4abd6d43d60d64e0f58970d">normalizeAtomicRhoQuadValues</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a780c37bcf31872e66eaed0c483cbc7b4">normalizeRhoInQuadValues</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#adc0168fbf67ed4d6548d763260237372">normalizeRhoOutQuadValues</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6154e277f8cd6b1fb06f0c7efde6a9cf">nscf</a>(KohnShamHamiltonianOperator&lt; memorySpace &gt; &amp;kohnShamDFTEigenOperator, chebyshevOrthogonalizedSubspaceIterationSolver &amp;subspaceIterationSolver)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#af71ecf376d25fdb65bfa47b974b70426">numElectrons</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ad647b65f778c1ae924ba84eba0aa512b">numElectronsDown</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac46a30a04f7a7056b3b7227367d9d0fb">numElectronsUp</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aae70859e90cbbab668fdba9207ced669">numLevels</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac735e02b3795d32f1eace4ed332dff19">outerValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a322b869a95fb23bac01545b9674e6231">outputDensity</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa98dec6aabc64f3712e1b95efe685928">outputWfc</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8c2ca368f54fbdbcfe16fcf2ab02d0c5">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa1d8f721637c84e6676435baedf97b51">projectPreviousGroundStateRho</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aea2892e87aee873c511a8b20e573644a">radValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a8596fcae2fb3a3d83e78fdc308f2e204">readkPointData</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6c33260b6f302f475d5c6db342434ca3">readPSI</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4acf0e880792b3652ce955762ad9d733">readPSIRadialValues</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa44c7e39b2f8892809421fec346eb1ef">recomputeKPointCoordinates</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aba391a33f542093d6c8f41ff3f212dd5">reInitializeKohnShamDFTOperator</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac26846b6572f55561d77c40012d1c190">resetRhoNodalIn</a>(distributedCPUVec&lt; double &gt; &amp;OutDensity)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a53e2f7fa31f3e73abb7363f956940630">resetRhoNodalSplitIn</a>(distributedCPUVec&lt; double &gt; &amp;OutDensity)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a018c5f6c8e157fb0514bc4fe164fd718">rhofieldInnerProduct</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataObject, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField1, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField2, const unsigned int dofHandlerId, const unsigned int quadratureId)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a5fea4f6d292db28e63027eae61039503">rhofieldl2Norm</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataObject, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField, const unsigned int dofHandlerId, const unsigned int quadratureId)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4e674d1a1b488744ce10ba62e34d3dde">run</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a1c12b12cc1ed6b7b3ff78cdadef22130">saveTriaInfoAndRhoNodalData</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ac440fcec5889fbe97a2b7e9e4a823986">scfConverged</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4cfdaee6d74f12a7c401efdd99e46680">selectedDofsHanging</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#af80af253ca8d462a2cb4ebbf8ebb9f67">set</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a44c4ac530ac581a68d4aebba4dfefc4b">solve</a>(const bool computeForces=true, const bool computestress=true, const bool restartGroundStateCalcFromChk=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6bdb1e539086424659b69727b89d1a19">solveNoSCF</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ab86ed7b4ddca96789d09f5a3d7e82bd8">symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">friend</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a39be18d50506c560491d09d8be7ce7fc">symmetryPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae96dd08c6eb726f53ed6a7d58e9125be">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa6cd3e25aadba469e06f1c48f436d33a">totalCharge</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerOfField, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4898cf7ada220657c49787b354195d1b">totalCharge</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerOfField, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; *rhoQuadValues)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a216a212b614055c667e1abab31655bc1">totalCharge</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerOfField, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoQuadValues)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a6359281a53ca834231d91c5a64666e4f">totalCharge</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataObject, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#aa09751f6845b52d425bdbe757f1087f8">totalMagnetization</a>(const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;magQuadValues)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a44940d629d757b238a3aaf2e90cb4f5f">trivialSolveForStress</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3d22fd6c8d30e469545ed8ad23b96554">updateAtomPositionsAndMoveMesh</a>(const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;globalAtomsDisplacements, const double maxJacobianRatioFactor=1.25, const bool useSingleAtomSolutionsOverride=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a61c479407cab991f2a711b5c0347e868">updatePRefinedConstraints</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a62829693307a8f5f028a3f70fc52d6ba">waveFunctionsVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#adadb52f82725a15c06a575cf7630c9e9">writeBands</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a3918d3472b084f92f7dd8735461a0daa">writeDomainAndAtomCoordinates</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a21182a87d79cef7d6100bde2bf9c436e">writeDomainAndAtomCoordinates</a>(const std::string Path) const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#ae05e3d3e395a0c7195a408905abd5b30">writeGSElectronDensity</a>(const std::string Path) const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a12b4792692756f063516c270ff340192">writeMesh</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a535298615877f8f3adcae606b7f2b602">writeMesh</a>(std::string meshFileName)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a2963e94fb9ac07e2dc10782c0a2223b3">writeStructureEnergyForcesDataPostProcess</a>(const std::string Path) const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html#a4dafda7f84155a31232f9f486c007988">~dftBase</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html#a4b4f091db0ae2c72fcdf4a4b205372cf">~dftClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
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+<title>DFT-FE: dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; Class Template Reference</title>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dft_class.html">dftClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pub-attribs">Public Attributes</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="#friends">Friends</a> &#124;
+<a href="classdftfe_1_1dft_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This class is the primary interface location of all other parts of the DFT-FE code for all steps involved in obtaining the Kohn-Sham DFT ground-state solution.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="dft_8h_source.html">dft.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1dft_class.png" usemap="#dftfe::dftClass_3C_20FEOrder_2C_20FEOrderElectro_2C_20memorySpace_20_3E_map" alt=""/>
+  <map id="dftfe::dftClass_3C_20FEOrder_2C_20FEOrderElectro_2C_20memorySpace_20_3E_map" name="dftfe::dftClass_3C_20FEOrder_2C_20FEOrderElectro_2C_20memorySpace_20_3E_map">
+<area href="classdftfe_1_1dft_base.html" title="abstract base class for dft" alt="dftfe::dftBase" shape="rect" coords="0,0,350,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a7ec2a2356b29e896301a343d0606bdc9" id="r_a7ec2a2356b29e896301a343d0606bdc9"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7ec2a2356b29e896301a343d0606bdc9">dftClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="#a63fdb43bc8fe5eaf8dccbf8cf753e0aa">interpoolcomm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="#a2d5b00efea0c1b9c8d46f5e8e242ab33">interBandGroupComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scratchFolderName</a>, <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a7ec2a2356b29e896301a343d0606bdc9"><td class="mdescLeft">&#160;</td><td class="mdescRight">dftClass constructor  <br /></td></tr>
+<tr class="separator:a7ec2a2356b29e896301a343d0606bdc9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4b4f091db0ae2c72fcdf4a4b205372cf" id="r_a4b4f091db0ae2c72fcdf4a4b205372cf"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4b4f091db0ae2c72fcdf4a4b205372cf">~dftClass</a> ()</td></tr>
+<tr class="memdesc:a4b4f091db0ae2c72fcdf4a4b205372cf"><td class="mdescLeft">&#160;</td><td class="mdescRight">dftClass destructor  <br /></td></tr>
+<tr class="separator:a4b4f091db0ae2c72fcdf4a4b205372cf"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af80af253ca8d462a2cb4ebbf8ebb9f67" id="r_af80af253ca8d462a2cb4ebbf8ebb9f67"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af80af253ca8d462a2cb4ebbf8ebb9f67">set</a> ()</td></tr>
+<tr class="memdesc:af80af253ca8d462a2cb4ebbf8ebb9f67"><td class="mdescLeft">&#160;</td><td class="mdescRight">atomic system pre-processing steps.  <br /></td></tr>
+<tr class="separator:af80af253ca8d462a2cb4ebbf8ebb9f67"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad4499dece23f162aac7473a285733b9c" id="r_ad4499dece23f162aac7473a285733b9c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad4499dece23f162aac7473a285733b9c">init</a> ()</td></tr>
+<tr class="memdesc:ad4499dece23f162aac7473a285733b9c"><td class="mdescLeft">&#160;</td><td class="mdescRight">Does KSDFT problem pre-processing steps including mesh generation calls.  <br /></td></tr>
+<tr class="separator:ad4499dece23f162aac7473a285733b9c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa72c6260d7536b50f1923ca41da326eb" id="r_aa72c6260d7536b50f1923ca41da326eb"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa72c6260d7536b50f1923ca41da326eb">initNoRemesh</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">updateImagesAndKPointsAndVselfBins</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">checkSmearedChargeWidthsForOverlap</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionOverride</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isMeshDeformed</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:aa72c6260d7536b50f1923ca41da326eb"><td class="mdescLeft">&#160;</td><td class="mdescRight">Does KSDFT problem pre-processing steps but without remeshing.  <br /></td></tr>
+<tr class="separator:aa72c6260d7536b50f1923ca41da326eb"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4e674d1a1b488744ce10ba62e34d3dde" id="r_a4e674d1a1b488744ce10ba62e34d3dde"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4e674d1a1b488744ce10ba62e34d3dde">run</a> ()</td></tr>
+<tr class="memdesc:a4e674d1a1b488744ce10ba62e34d3dde"><td class="mdescLeft">&#160;</td><td class="mdescRight">FIXME: legacy call, move to main.cc.  <br /></td></tr>
+<tr class="separator:a4e674d1a1b488744ce10ba62e34d3dde"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a12b4792692756f063516c270ff340192" id="r_a12b4792692756f063516c270ff340192"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a12b4792692756f063516c270ff340192">writeMesh</a> ()</td></tr>
+<tr class="memdesc:a12b4792692756f063516c270ff340192"><td class="mdescLeft">&#160;</td><td class="mdescRight">Writes inital density and mesh to file.  <br /></td></tr>
+<tr class="separator:a12b4792692756f063516c270ff340192"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6bdb1e539086424659b69727b89d1a19" id="r_a6bdb1e539086424659b69727b89d1a19"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6bdb1e539086424659b69727b89d1a19">solveNoSCF</a> ()</td></tr>
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+<tr class="separator:ab1c71723b87ddd2d6f5e791b9e79a0ea"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a9570883ffa4d543cd4867ba40ded0e83"><td class="mdescLeft">&#160;</td><td class="mdescRight">interpolate rho nodal data to quadrature data using FEEvaluation  <br /></td></tr>
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+<tr class="memdesc:aed1fbb745aa0bf8b74bafe367794931a"><td class="mdescLeft">&#160;</td><td class="mdescRight">interpolate nodal data to quadrature data using FEEvaluation  <br /></td></tr>
+<tr class="separator:aed1fbb745aa0bf8b74bafe367794931a"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:aa96455392f0961f9812944bbab9133a1"><td class="mdescLeft">&#160;</td><td class="mdescRight">interpolate rho nodal data to quadrature data using FEEvaluation  <br /></td></tr>
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+<dl class="section author"><dt>Author</dt><dd>Shiva Rudraraju, Phani Motamarri, Sambit Das </dd></dl>
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+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interpoolcomm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>scratchFolderName</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>dftClass constructor </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpi_comm_parent</td><td>parent communicator </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpi_comm_domain</td><td>mpi_communicator for domain decomposition parallelization </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">interpoolcomm</td><td>mpi_communicator for parallelization over k points </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">interBandGroupComm</td><td>mpi_communicator for parallelization over bands </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">scratchFolderName</td><td>scratch folder name </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dftParams</td><td>dftParameters object containg parameter values parsed from an input parameter file in dftfeWrapper class </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a4b4f091db0ae2c72fcdf4a4b205372cf" name="a4b4f091db0ae2c72fcdf4a4b205372cf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4b4f091db0ae2c72fcdf4a4b205372cf">&#9670;&#160;</a></span>~dftClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::~<a class="el" href="classdftfe_1_1dft_class.html">dftClass</a> </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>dftClass destructor </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a63cc1d4f225905e62d69f4615eb0442e" name="a63cc1d4f225905e62d69f4615eb0442e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a63cc1d4f225905e62d69f4615eb0442e">&#9670;&#160;</a></span>addAtomicRhoQuadValuesGradients()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::addAtomicRhoQuadValuesGradients </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureGradValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isConsiderGradData</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>add atomic densities at quadrature points </p>
+
+</div>
+</div>
+<a id="aa2db3a35f38977768e09cc214d7bcc91" name="aa2db3a35f38977768e09cc214d7bcc91"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa2db3a35f38977768e09cc214d7bcc91">&#9670;&#160;</a></span>aposterioriMeshGenerate()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::aposterioriMeshGenerate </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1e31a4e4affb182a1043e7ebc0ecb89b" name="a1e31a4e4affb182a1043e7ebc0ecb89b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1e31a4e4affb182a1043e7ebc0ecb89b">&#9670;&#160;</a></span>applyHomogeneousDirichletBC()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyHomogeneousDirichletBC </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>_dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>onlyHangingNodeConstraints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Sets homegeneous dirichlet boundary conditions for total potential constraints on non-periodic boundary (boundary id==0). </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dofHandler</td><td></td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">constraintMatrix</td><td>dealii::AffineConstraints&lt;double&gt; object with homogeneous Dirichlet boundary condition entries added </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a6c48849dbb4d9b15c9f742587c90fcb8" name="a6c48849dbb4d9b15c9f742587c90fcb8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6c48849dbb4d9b15c9f742587c90fcb8">&#9670;&#160;</a></span>applyKerkerPreconditionerToTotalDensityResidual()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyKerkerPreconditionerToTotalDensityResidual </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">kerkerSolverProblem</a>&lt; <a class="el" href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">C_rhoNodalPolyOrder</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;()&gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kerkerPreconditionedResidualSolverProblem</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dealiiLinearSolver</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>CGSolver</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residualRho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>preCondTotalDensityResidualVector</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Mixing schemes for mixing electron-density. </p>
+
+</div>
+</div>
+<a id="ab1c71723b87ddd2d6f5e791b9e79a0ea" name="ab1c71723b87ddd2d6f5e791b9e79a0ea"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab1c71723b87ddd2d6f5e791b9e79a0ea">&#9670;&#160;</a></span>applyMultipoleDirichletBC()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyMultipoleDirichletBC </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>_dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>onlyHangingNodeConstraints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Sets inhomegeneous dirichlet boundary conditions upto quadrupole for total potential constraints on non-periodic boundary (boundary id==0). </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dofHandler</td><td></td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">constraintMatrix</td><td>dealii::AffineConstraints&lt;double&gt; object with inhomogeneous Dirichlet boundary condition entries added </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a2e1ed95d5c8e435864c3fd1ba4ee0be7" name="a2e1ed95d5c8e435864c3fd1ba4ee0be7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2e1ed95d5c8e435864c3fd1ba4ee0be7">&#9670;&#160;</a></span>applyPeriodicBCHigherOrderNodes()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::applyPeriodicBCHigherOrderNodes </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes inner Product and Y = alpha*X + Y for complex vectors used during periodic boundary conditions. </p>
+<p>Sets dirichlet boundary conditions for total potential constraints on non-periodic boundary (boundary id==0). Currently setting homogeneous bc </p>
+
+</div>
+</div>
+<a id="a8c401f173a72b692faa749ec49727939" name="a8c401f173a72b692faa749ec49727939"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8c401f173a72b692faa749ec49727939">&#9670;&#160;</a></span>calculateNearestAtomDistances()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::calculateNearestAtomDistances </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>a </p>
+
+</div>
+</div>
+<a id="a9fcbac29b3b715625df69b0283532427" name="a9fcbac29b3b715625df69b0283532427"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9fcbac29b3b715625df69b0283532427">&#9670;&#160;</a></span>calculateSmearedChargeWidths()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::calculateSmearedChargeWidths </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>a </p>
+
+</div>
+</div>
+<a id="aef8ce36a5ec9aa30f121f6bbea3fc519" name="aef8ce36a5ec9aa30f121f6bbea3fc519"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef8ce36a5ec9aa30f121f6bbea3fc519">&#9670;&#160;</a></span>clearRhoData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::clearRhoData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab1ea643191363b0c341204e8eac60076" name="ab1ea643191363b0c341204e8eac60076"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab1ea643191363b0c341204e8eac60076">&#9670;&#160;</a></span>compute_fermienergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::compute_fermienergy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValuesInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>numElectronsInput</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes Fermi-energy obtained by imposing constraint on the number of electrons. </p>
+
+</div>
+</div>
+<a id="ad25b1640ed3e3e232caeccb6dbaab11f" name="ad25b1640ed3e3e232caeccb6dbaab11f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad25b1640ed3e3e232caeccb6dbaab11f">&#9670;&#160;</a></span>compute_fermienergy_constraintMagnetization()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::compute_fermienergy_constraintMagnetization </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValuesInput</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes Fermi-energy obtained by imposing separate constraints on the number of spin-up and spin-down electrons. </p>
+
+</div>
+</div>
+<a id="ad6253bc9fcf9dc36d0efbdae2e1f0dcb" name="ad6253bc9fcf9dc36d0efbdae2e1f0dcb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad6253bc9fcf9dc36d0efbdae2e1f0dcb">&#9670;&#160;</a></span>compute_ldos()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::compute_ldos </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValuesInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6f0f7e67103124bc348ffce471640b60" name="a6f0f7e67103124bc348ffce471640b60"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6f0f7e67103124bc348ffce471640b60">&#9670;&#160;</a></span>compute_localizationLength()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::compute_localizationLength </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>locLengthFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>compute localization length </p>
+
+</div>
+</div>
+<a id="a95a8ba5326648defc9ae4c04cd3ca3e6" name="a95a8ba5326648defc9ae4c04cd3ca3e6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a95a8ba5326648defc9ae4c04cd3ca3e6">&#9670;&#160;</a></span>compute_pdos()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::compute_pdos </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValuesInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa00581f29262e212b41b91488fee4222" name="aa00581f29262e212b41b91488fee4222"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa00581f29262e212b41b91488fee4222">&#9670;&#160;</a></span>compute_rhoOut()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::compute_rhoOut </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isConsiderSpectrumSplitting</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isGroundState</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes output electron-density from wavefunctions. </p>
+
+</div>
+</div>
+<a id="a668a1681a61baa1a91e134bc68fbc633" name="a668a1681a61baa1a91e134bc68fbc633"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a668a1681a61baa1a91e134bc68fbc633">&#9670;&#160;</a></span>compute_tdos()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::compute_tdos </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValuesInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>highestStateOfInterest</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>compute density of states and local density of states </p>
+
+</div>
+</div>
+<a id="ae640a2abd1c3f9a6df5e9af53b82ec78" name="ae640a2abd1c3f9a6df5e9af53b82ec78"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae640a2abd1c3f9a6df5e9af53b82ec78">&#9670;&#160;</a></span>computeMaximumHighestOccupiedStateResidualNorm() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeMaximumHighestOccupiedStateResidualNorm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residualNormWaveFunctionsAllkPoints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValuesAllkPoints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>_fermiEnergy</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>compute the maximum of the residual norm of the highest occupied state among all k points </p>
+
+</div>
+</div>
+<a id="a0761e0cda6b9f9a37b52245bbf1ebb17" name="a0761e0cda6b9f9a37b52245bbf1ebb17"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0761e0cda6b9f9a37b52245bbf1ebb17">&#9670;&#160;</a></span>computeMaximumHighestOccupiedStateResidualNorm() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeMaximumHighestOccupiedStateResidualNorm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residualNormWaveFunctionsAllkPoints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValuesAllkPoints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>highestState</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>compute the maximum of the residual norm of the highest state of interest among all k points </p>
+
+</div>
+</div>
+<a id="a3714ddc8856200c7787bbd5466e902d2" name="a3714ddc8856200c7787bbd5466e902d2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3714ddc8856200c7787bbd5466e902d2">&#9670;&#160;</a></span>computeMultipoleMoments()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeMultipoleMoments </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>densityQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoQuadValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; *</td>          <td class="paramname"><span class="paramname"><em>bQuadValues</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acdefebabc3b1ec12db8c077c1e92b79a" name="acdefebabc3b1ec12db8c077c1e92b79a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acdefebabc3b1ec12db8c077c1e92b79a">&#9670;&#160;</a></span>computeOutputDensityDirectionalDerivative()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeOutputDensityDirectionalDerivative </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>v</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vSpin1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fvSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fvSpin1</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1e8592a69e1d772c5089f5a8bc8f99ca" name="a1e8592a69e1d772c5089f5a8bc8f99ca"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1e8592a69e1d772c5089f5a8bc8f99ca">&#9670;&#160;</a></span>computeResidualNodalData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeResidualNodalData </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>inValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residualValues</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac8dbae492f3f47c14cde2e57048e6a2f" name="ac8dbae492f3f47c14cde2e57048e6a2f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac8dbae492f3f47c14cde2e57048e6a2f">&#9670;&#160;</a></span>computeResidualQuadData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeResidualQuadData </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>inValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residualValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>JxW</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeNorm</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies the residual residualValues=outValues-inValues. </p>
+
+</div>
+</div>
+<a id="a547e20a49731c01009d4ed937c5bb18e" name="a547e20a49731c01009d4ed937c5bb18e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a547e20a49731c01009d4ed937c5bb18e">&#9670;&#160;</a></span>computeRhoInitialGuessFromPSI()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeRhoInitialGuessFromPSI </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>eigenVectors</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac919adb07b374148118eff897e7b48fc" name="ac919adb07b374148118eff897e7b48fc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac919adb07b374148118eff897e7b48fc">&#9670;&#160;</a></span>computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fvSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fvSpin1</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a988133cac136e9cacf691b259e96127a" name="a988133cac136e9cacf691b259e96127a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a988133cac136e9cacf691b259e96127a">&#9670;&#160;</a></span>computeRhoNodalFromPSI()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeRhoNodalFromPSI </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isConsiderSpectrumSplitting</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>computes density nodal data from wavefunctions </p>
+
+</div>
+</div>
+<a id="ac94d727b8ebe8274dd9e697e2d88abc0" name="ac94d727b8ebe8274dd9e697e2d88abc0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac94d727b8ebe8274dd9e697e2d88abc0">&#9670;&#160;</a></span>computeRhoNodalMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeRhoNodalMassVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>massVec</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes the diagonal mass matrix for rho nodal grid, used for nodal mixing. </p>
+
+</div>
+</div>
+<a id="ad4a66cc1d352fca53cfbf42dd4276972" name="ad4a66cc1d352fca53cfbf42dd4276972"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad4a66cc1d352fca53cfbf42dd4276972">&#9670;&#160;</a></span>computeStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a6b9faf3b6e83f93f4871b6cd2ed5fac6">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="ab8a2284b0304e6e20d85b7ef98e379c1" name="ab8a2284b0304e6e20d85b7ef98e379c1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab8a2284b0304e6e20d85b7ef98e379c1">&#9670;&#160;</a></span>computeTraceXtHX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeTraceXtHX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberWaveFunctionsEstimate</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaccec3a8909f5d2bbb9263abf5631988" name="aaccec3a8909f5d2bbb9263abf5631988"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaccec3a8909f5d2bbb9263abf5631988">&#9670;&#160;</a></span>computeTraceXtKX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeTraceXtKX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberWaveFunctionsEstimate</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4094d121bc42b6237cbdffeb4e289e32" name="a4094d121bc42b6237cbdffeb4e289e32"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4094d121bc42b6237cbdffeb4e289e32">&#9670;&#160;</a></span>computeVolume()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeVolume </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>_dofHandler</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes the volume of the domain. </p>
+
+</div>
+</div>
+<a id="a6484a9f68e5aa6f4ce73843ab5dcb842" name="a6484a9f68e5aa6f4ce73843ab5dcb842"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6484a9f68e5aa6f4ce73843ab5dcb842">&#9670;&#160;</a></span>computeVselfFieldGateauxDerFD()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeVselfFieldGateauxDerFD </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Compute Gateaux derivative of vself field in bins with respect to affine strain tensor components </p>
+
+</div>
+</div>
+<a id="a3585251402041d382edbe690e9ba17cb" name="a3585251402041d382edbe690e9ba17cb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3585251402041d382edbe690e9ba17cb">&#9670;&#160;</a></span>createMasterChargeIdToImageIdMaps()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::createMasterChargeIdToImageIdMaps </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>pspCutOff</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imagePositions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>globalChargeIdToImageIdMap</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6b537567bdf342769b03303a4788e62d" name="a6b537567bdf342769b03303a4788e62d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b537567bdf342769b03303a4788e62d">&#9670;&#160;</a></span>createpRefinedDofHandler()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::createpRefinedDofHandler </td>
+          <td>(</td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>triangulation</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>create a dofHandler containing finite-element interpolating polynomial twice of the original polynomial required for Kerker mixing and initialize various objects related to this refined dofHandler </p>
+
+</div>
+</div>
+<a id="a3092cea7c73c7b83cad342cb7f791ab7" name="a3092cea7c73c7b83cad342cb7f791ab7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3092cea7c73c7b83cad342cb7f791ab7">&#9670;&#160;</a></span>deformDomain()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::deformDomain </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>deformationGradient</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>vselfPerturbationUpdateForStress</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSingleAtomSolutionsOverride</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>print</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Deforms the domain by the given deformation gradient and reinitializes the dftClass datastructures. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a4d292401c658852ccec9289136cd4a61">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="ad420bf2a3e2c1ca648820f698f6ffef9" name="ad420bf2a3e2c1ca648820f698f6ffef9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad420bf2a3e2c1ca648820f698f6ffef9">&#9670;&#160;</a></span>determineAtomsOfInterstPseudopotential()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::determineAtomsOfInterstPseudopotential </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomCoordinates</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acb2b928891df533b6eec8405dcebc2a9" name="acb2b928891df533b6eec8405dcebc2a9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acb2b928891df533b6eec8405dcebc2a9">&#9670;&#160;</a></span>determineOrbitalFilling()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::determineOrbitalFilling </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a81387e05d7fe52554c2aba25dbfba0d1" name="a81387e05d7fe52554c2aba25dbfba0d1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a81387e05d7fe52554c2aba25dbfba0d1">&#9670;&#160;</a></span>fieldGradl2Norm()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::fieldGradl2Norm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataObject</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>field</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5557fffd3f96fa47f91dfad2bd3acf95" name="a5557fffd3f96fa47f91dfad2bd3acf95"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5557fffd3f96fa47f91dfad2bd3acf95">&#9670;&#160;</a></span>finalizeKohnShamDFTOperator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::finalizeKohnShamDFTOperator </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a31f6cd17e2dd532fe945e502a25f936d" name="a31f6cd17e2dd532fe945e502a25f936d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a31f6cd17e2dd532fe945e502a25f936d">&#9670;&#160;</a></span>generateImageCharges()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::generateImageCharges </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>pspCutOff</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageCharges</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imagePositions</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>creates datastructures related to periodic image charges </p>
+
+</div>
+</div>
+<a id="a19961529f3d534fa18298f7f76e99531" name="a19961529f3d534fa18298f7f76e99531"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a19961529f3d534fa18298f7f76e99531">&#9670;&#160;</a></span>generateMPGrid()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::generateMPGrid </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aef0c823cff5dab701dea490607d51364" name="aef0c823cff5dab701dea490607d51364"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef0c823cff5dab701dea490607d51364">&#9670;&#160;</a></span>getAtomLocationsCart()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomLocationsCart </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current atom Locations in cartesian form (origin at center of domain) from dftClass. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a7d88b379db559eaeb4bf4a91e66567c5">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="aec3dcbf0cf1a7c84a51e18452aaa02f0" name="aec3dcbf0cf1a7c84a51e18452aaa02f0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aec3dcbf0cf1a7c84a51e18452aaa02f0">&#9670;&#160;</a></span>getAtomLocationsFrac()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomLocationsFrac </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current atom Locations in fractional form from dftClass (only applicable for periodic and semi-periodic BCs) </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a4263546ddfcd61bbd9a0b02d2e731c57">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a1455926c513cbce6275d70b52740245a" name="a1455926c513cbce6275d70b52740245a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1455926c513cbce6275d70b52740245a">&#9670;&#160;</a></span>getAtomTypes()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::set&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomTypes </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current atom types from dftClass. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a901acff26b3f2059540ae6a9a50331f7">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a67cd18b3b95bbc7b7403c7a7a127fe98" name="a67cd18b3b95bbc7b7403c7a7a127fe98"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a67cd18b3b95bbc7b7403c7a7a127fe98">&#9670;&#160;</a></span>getCell()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getCell </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current cell lattice vectors. </p>
+<dl class="section return"><dt>Returns</dt><dd>std::vector&lt;std::vector&lt;double&gt;&gt; 3 \times 3 matrix,lattice[i][j] corresponds to jth component of ith lattice vector </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#ae8894911ab9825182f4c062b5ad619e0">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="aba05e61c6786a517ce5dc07ceaa93acf" name="aba05e61c6786a517ce5dc07ceaa93acf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba05e61c6786a517ce5dc07ceaa93acf">&#9670;&#160;</a></span>getCellStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getCellStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current cell stress from dftClass. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#af42b1f2a799a1c16d2a71770b9b656bb">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="add2ffcb7c3b99a19904aee11f557b902" name="add2ffcb7c3b99a19904aee11f557b902"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#add2ffcb7c3b99a19904aee11f557b902">&#9670;&#160;</a></span>getCellVolume()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getCellVolume </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current cell volume. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a9be899150f9aef815cc7870d21d7dd0d">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a98f8c1f5830f7e1cfffb80b097e53cd4" name="a98f8c1f5830f7e1cfffb80b097e53cd4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a98f8c1f5830f7e1cfffb80b097e53cd4">&#9670;&#160;</a></span>getEntropicEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getEntropicEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a9ac9d5a46e02de6f0ad10b2e430d563a">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a438c8de7ce0dc4413d8e9708c7af6fe3" name="a438c8de7ce0dc4413d8e9708c7af6fe3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a438c8de7ce0dc4413d8e9708c7af6fe3">&#9670;&#160;</a></span>getForceonAtoms()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getForceonAtoms </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gets the current atomic forces from dftClass. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#ab4c604becc53153486be44ef1eb17c24">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a1b7ad06e558e64f1c1fd344614bb607c" name="a1b7ad06e558e64f1c1fd344614bb607c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1b7ad06e558e64f1c1fd344614bb607c">&#9670;&#160;</a></span>getFreeEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getFreeEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#ac80b75566ece1b6ef1f1b3dc05407d4f">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="ab36b6254b95baa538706158037607f8e" name="ab36b6254b95baa538706158037607f8e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab36b6254b95baa538706158037607f8e">&#9670;&#160;</a></span>getInternalEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getInternalEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a01e8b55e51c7a8990185951e6341fa9d">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="ad18bad34001ab8d6b15ffaaa0d0e0a13" name="ad18bad34001ab8d6b15ffaaa0d0e0a13"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad18bad34001ab8d6b15ffaaa0d0e0a13">&#9670;&#160;</a></span>getLocalDofIndicesImag()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::types::global_dof_index &gt; &amp; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getLocalDofIndicesImag </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get local dofs global indices imag. </p>
+
+</div>
+</div>
+<a id="a6b79aeb0e60d013af40a9541f3702812" name="a6b79aeb0e60d013af40a9541f3702812"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b79aeb0e60d013af40a9541f3702812">&#9670;&#160;</a></span>getLocalDofIndicesReal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::types::global_dof_index &gt; &amp; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getLocalDofIndicesReal </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get local dofs global indices real. </p>
+
+</div>
+</div>
+<a id="ae38cfe44dca47e54a58bbf28dfb40f91" name="ae38cfe44dca47e54a58bbf28dfb40f91"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae38cfe44dca47e54a58bbf28dfb40f91">&#9670;&#160;</a></span>getLocalProcDofIndicesImag()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::types::global_dof_index &gt; &amp; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getLocalProcDofIndicesImag </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get local dofs local proc indices imag. </p>
+
+</div>
+</div>
+<a id="a3f6df1ec1b63b5c2ed40f79c816d65bf" name="a3f6df1ec1b63b5c2ed40f79c816d65bf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3f6df1ec1b63b5c2ed40f79c816d65bf">&#9670;&#160;</a></span>getLocalProcDofIndicesReal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::types::global_dof_index &gt; &amp; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getLocalProcDofIndicesReal </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get local dofs local proc indices real. </p>
+
+</div>
+</div>
+<a id="ad1793ad9ed5222692eebb6f1ed69c361" name="ad1793ad9ed5222692eebb6f1ed69c361"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad1793ad9ed5222692eebb6f1ed69c361">&#9670;&#160;</a></span>getMatrixFreeData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getMatrixFreeData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get matrix free data object. </p>
+
+</div>
+</div>
+<a id="aab44255fa568411595ffc8ddf2c278e4" name="aab44255fa568411595ffc8ddf2c278e4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aab44255fa568411595ffc8ddf2c278e4">&#9670;&#160;</a></span>getParametersObject()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getParametersObject </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Get reference to dftParameters object. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a0c4905daf2f1014991196d1711a3c3d2">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="ab20867aefbbce9ac36b7d4d8d4f06ce1" name="ab20867aefbbce9ac36b7d4d8d4f06ce1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab20867aefbbce9ac36b7d4d8d4f06ce1">&#9670;&#160;</a></span>getRhoNodalOut()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRhoNodalOut </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a4b49c03e2c305ce7319a1f2dda1483df">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="ab14771c1444085d2bbb89c7c5e062daa" name="ab14771c1444085d2bbb89c7c5e062daa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab14771c1444085d2bbb89c7c5e062daa">&#9670;&#160;</a></span>getRhoNodalSplitOut()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRhoNodalSplitOut </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a28c0349208b040d8e5401e9e70f4e653">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="aeca29d52a809fbaa8ebebfdf89778796" name="aeca29d52a809fbaa8ebebfdf89778796"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeca29d52a809fbaa8ebebfdf89778796">&#9670;&#160;</a></span>getTotalChargeforRhoSplit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getTotalChargeforRhoSplit </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#ac755de640ef6723cdeb031e038b580b9">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="ad4499dece23f162aac7473a285733b9c" name="ad4499dece23f162aac7473a285733b9c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad4499dece23f162aac7473a285733b9c">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::init </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Does KSDFT problem pre-processing steps including mesh generation calls. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a958ca745a65c58b46a4adc933494d354">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a104763dfc2f40f21092300649eee7e6e" name="a104763dfc2f40f21092300649eee7e6e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a104763dfc2f40f21092300649eee7e6e">&#9670;&#160;</a></span>initAtomicRho()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initAtomicRho </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0de1d9dd1b030bbc307a4d1a498c7926" name="a0de1d9dd1b030bbc307a4d1a498c7926"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0de1d9dd1b030bbc307a4d1a498c7926">&#9670;&#160;</a></span>initBoundaryConditions()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initBoundaryConditions </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>recomputeBasisData</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>meshOnlyDeformed</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>vselfPerturbationUpdateForStress</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a21130962085838fdf9c6fda4f9b77e3a" name="a21130962085838fdf9c6fda4f9b77e3a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a21130962085838fdf9c6fda4f9b77e3a">&#9670;&#160;</a></span>initCoreRho()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initCoreRho </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab99264a6ced16003de321e730f385e4e" name="ab99264a6ced16003de321e730f385e4e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab99264a6ced16003de321e730f385e4e">&#9670;&#160;</a></span>initElectronicFields()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initElectronicFields </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaef9ab3d3aeeb2138dc2026fdbb1807f" name="aaef9ab3d3aeeb2138dc2026fdbb1807f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaef9ab3d3aeeb2138dc2026fdbb1807f">&#9670;&#160;</a></span>initializeKohnShamDFTOperator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initializeKohnShamDFTOperator </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>initializeCublas</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a803d068a0fdc0c21ef9ac3442c67d51d" name="a803d068a0fdc0c21ef9ac3442c67d51d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a803d068a0fdc0c21ef9ac3442c67d51d">&#9670;&#160;</a></span>initImageChargesUpdateKPoints()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initImageChargesUpdateKPoints </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>flag</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>generate image charges and update k point cartesian coordinates based on current lattice vectors </p>
+
+</div>
+</div>
+<a id="a3f6bc7dcae0520b81a2b6487cc6f9671" name="a3f6bc7dcae0520b81a2b6487cc6f9671"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3f6bc7dcae0520b81a2b6487cc6f9671">&#9670;&#160;</a></span>initLocalPseudoPotential()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initLocalPseudoPotential </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>_dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lpspQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>_matrix_free_data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>_phiExtDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiExtConstraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::types::global_dof_index, dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>supportPoints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinManager</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiExt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>_pseudoValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>_pseudoValuesAtoms</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa72c6260d7536b50f1923ca41da326eb" name="aa72c6260d7536b50f1923ca41da326eb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa72c6260d7536b50f1923ca41da326eb">&#9670;&#160;</a></span>initNoRemesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initNoRemesh </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>updateImagesAndKPointsAndVselfBins</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>checkSmearedChargeWidthsForOverlap</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSingleAtomSolutionOverride</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isMeshDeformed</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Does KSDFT problem pre-processing steps but without remeshing. </p>
+
+</div>
+</div>
+<a id="a369876f5f352e0c43f1bbd0eece4c9c5" name="a369876f5f352e0c43f1bbd0eece4c9c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a369876f5f352e0c43f1bbd0eece4c9c5">&#9670;&#160;</a></span>initnscf()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initnscf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kohnShamDFTEigenOperator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotalSolverProblem</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dealiiLinearSolver</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>CGSolver</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a676d1e02218d26db361ce7fca06c3d72" name="a676d1e02218d26db361ce7fca06c3d72"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a676d1e02218d26db361ce7fca06c3d72">&#9670;&#160;</a></span>initpRefinedObjects()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initpRefinedObjects </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>recomputeBasisData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>meshOnlyDeformed</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>vselfPerturbationUpdateForStress</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae7b278acb1eb7b10283318cc2c4e6a5c" name="ae7b278acb1eb7b10283318cc2c4e6a5c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae7b278acb1eb7b10283318cc2c4e6a5c">&#9670;&#160;</a></span>initPseudoPotentialAll()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initPseudoPotentialAll </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>updateNonlocalSparsity</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8aef7a8490035bef07a7bf1ea43a1414" name="a8aef7a8490035bef07a7bf1ea43a1414"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8aef7a8490035bef07a7bf1ea43a1414">&#9670;&#160;</a></span>initRho()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initRho </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8c9b3f798b88659f406f873cc8f54f3d" name="a8c9b3f798b88659f406f873cc8f54f3d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8c9b3f798b88659f406f873cc8f54f3d">&#9670;&#160;</a></span>initUnmovedTriangulation()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initUnmovedTriangulation </td>
+          <td>(</td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>triangulation</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Initializes the guess of electron-density and single-atom wavefunctions on the mesh, maps finite-element nodes to given atomic positions, initializes pseudopotential files and exchange-correlation functionals to be used based on user-choice. In periodic problems, periodic faces are mapped here. Further finite-element nodes to be pinned for solving the Poisson problem electro-static potential is set here </p>
+
+</div>
+</div>
+<a id="a9570883ffa4d543cd4867ba40ded0e83" name="a9570883ffa4d543cd4867ba40ded0e83"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9570883ffa4d543cd4867ba40ded0e83">&#9670;&#160;</a></span>interpolateDensityNodalDataToQuadratureDataGeneral()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::interpolateDensityNodalDataToQuadratureDataGeneral </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dofHandlerId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalField</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureGradValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureHessianValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isEvaluateGradData</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isEvaluateHessianData</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>interpolate rho nodal data to quadrature data using FEEvaluation </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">basisOperationsPtr</td><td>basisoperationsPtr object </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">nodalField</td><td>nodal data to be interpolated </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureValueData</td><td>to be computed at quadrature points </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureGradValueData</td><td>to be computed at quadrature points </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">isEvaluateGradData</td><td>denotes a flag to evaluate gradients or not </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aa96455392f0961f9812944bbab9133a1" name="aa96455392f0961f9812944bbab9133a1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa96455392f0961f9812944bbab9133a1">&#9670;&#160;</a></span>interpolateDensityNodalDataToQuadratureDataLpsp()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::interpolateDensityNodalDataToQuadratureDataLpsp </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dofHandlerId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalField</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureGradValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isEvaluateGradData</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>interpolate rho nodal data to quadrature data using FEEvaluation </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">basisOperationsPtr</td><td>basisoperationsPtr object </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">nodalField</td><td>nodal data to be interpolated </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureValueData</td><td>to be computed at quadrature points </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureGradValueData</td><td>to be computed at quadrature points </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">isEvaluateGradData</td><td>denotes a flag to evaluate gradients or not </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aed1fbb745aa0bf8b74bafe367794931a" name="aed1fbb745aa0bf8b74bafe367794931a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aed1fbb745aa0bf8b74bafe367794931a">&#9670;&#160;</a></span>interpolateElectroNodalDataToQuadratureDataGeneral()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::interpolateElectroNodalDataToQuadratureDataGeneral </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dofHandlerId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalField</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureGradValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isEvaluateGradData</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>interpolate nodal data to quadrature data using FEEvaluation </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">matrixFreeData</td><td>matrix free data object </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">nodalField</td><td>nodal data to be interpolated </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureValueData</td><td>to be computed at quadrature points </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">quadratureGradValueData</td><td>to be computed at quadrature points </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">isEvaluateGradData</td><td>denotes a flag to evaluate gradients or not </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a10771c7d818e35f064d578e57d9754ec" name="a10771c7d818e35f064d578e57d9754ec"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a10771c7d818e35f064d578e57d9754ec">&#9670;&#160;</a></span>kohnShamEigenSpaceCompute()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::kohnShamEigenSpaceCompute </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>s</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>kPointIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">KohnShamHamiltonianOperator</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kohnShamDFTEigenOperator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaScala</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>subspaceIterationSolver</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residualNormWaveFunctions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeResidual</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpectrumSplit</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useMixedPrec</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isFirstScf</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aed13f777722756e2c6c8ec50345098a8" name="aed13f777722756e2c6c8ec50345098a8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aed13f777722756e2c6c8ec50345098a8">&#9670;&#160;</a></span>kohnShamEigenSpaceComputeNSCF()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::kohnShamEigenSpaceComputeNSCF </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>spinType</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>kPointIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">KohnShamHamiltonianOperator</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kohnShamDFTEigenOperator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>subspaceIterationSolver</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residualNormWaveFunctions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ipass</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a36fda91987804120234a19934f14a74c" name="a36fda91987804120234a19934f14a74c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a36fda91987804120234a19934f14a74c">&#9670;&#160;</a></span>kohnShamEigenSpaceFirstOrderDensityMatResponse()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::kohnShamEigenSpaceFirstOrderDensityMatResponse </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>s</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>kPointIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">KohnShamHamiltonianOperator</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kohnShamDFTEigenOperator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaScala</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a273909c752d6f0fc80e794b5ccf0075b" name="a273909c752d6f0fc80e794b5ccf0075b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a273909c752d6f0fc80e794b5ccf0075b">&#9670;&#160;</a></span>l2ProjectionQuadDensityMinusAtomicDensity()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::l2ProjectionQuadDensityMinusAtomicDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dofHandlerId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalField</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>l2 projection </p>
+
+</div>
+</div>
+<a id="ac898e6ba67d97e38b9be439ecabae409" name="ac898e6ba67d97e38b9be439ecabae409"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac898e6ba67d97e38b9be439ecabae409">&#9670;&#160;</a></span>l2ProjectionQuadToNodal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::l2ProjectionQuadToNodal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dofHandlerId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadratureValueData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodalField</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>l2 projection </p>
+
+</div>
+</div>
+<a id="a31da94dd22dfbbc3136588d8977d4260" name="a31da94dd22dfbbc3136588d8977d4260"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a31da94dd22dfbbc3136588d8977d4260">&#9670;&#160;</a></span>loadPSIFiles()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::loadPSIFiles </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>l</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>flag</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="add854078fa83e7a8462373923c4d4ea0" name="add854078fa83e7a8462373923c4d4ea0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#add854078fa83e7a8462373923c4d4ea0">&#9670;&#160;</a></span>loadTriaInfoAndRhoNodalData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::loadTriaInfoAndRhoNodalData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>load triangulation information rho quadrature data from checkpoint file for restarted run </p>
+
+</div>
+</div>
+<a id="a111f62935e76686ae3ed8a73cacefb90" name="a111f62935e76686ae3ed8a73cacefb90"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a111f62935e76686ae3ed8a73cacefb90">&#9670;&#160;</a></span>locateAtomCoreNodes()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::locateAtomCoreNodes </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>_dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomNodeIdToChargeValueMap</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Finds the global dof ids of the nodes containing atoms. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dofHandler</td><td></td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">atomNodeIdToChargeValueMap</td><td>local map of global dof id to atom charge id </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a20047365b4686ee2e01651418ce6176b" name="a20047365b4686ee2e01651418ce6176b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a20047365b4686ee2e01651418ce6176b">&#9670;&#160;</a></span>locatePeriodicPinnedNodes()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::locatePeriodicPinnedNodes </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>_dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrixBase</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Sets homogeneous dirichlet boundary conditions on a node farthest from all atoms (pinned node). This is only done in case of periodic boundary conditions to get an unique solution to the total electrostatic potential problem. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dofHandler</td><td></td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">constraintMatrixBase</td><td>base dealii::AffineConstraints&lt;double&gt; object </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">constraintMatrix</td><td>dealii::AffineConstraints&lt;double&gt; object with homogeneous Dirichlet boundary condition entries added </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a6380af9e40e56f2d4365e8aa208b0719" name="a6380af9e40e56f2d4365e8aa208b0719"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6380af9e40e56f2d4365e8aa208b0719">&#9670;&#160;</a></span>lowrankApproxScfDielectricMatrixInv()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::lowrankApproxScfDielectricMatrixInv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>scfIter</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a34f2ada95a1c1a7a20b3a9d911366804" name="a34f2ada95a1c1a7a20b3a9d911366804"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a34f2ada95a1c1a7a20b3a9d911366804">&#9670;&#160;</a></span>lowrankApproxScfDielectricMatrixInvSpinPolarized()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::lowrankApproxScfDielectricMatrixInvSpinPolarized </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>scfIter</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="adc7fd80efeaa869d464a2c5d2705b130" name="adc7fd80efeaa869d464a2c5d2705b130"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adc7fd80efeaa869d464a2c5d2705b130">&#9670;&#160;</a></span>moveMeshToAtoms()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::moveMeshToAtoms </td>
+          <td>(</td>
+          <td class="paramtype">dealii::Triangulation&lt; 3, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>triangulationMove</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::Triangulation&lt; 3, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>triangulationSerial</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>reuseFlag</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>moveSubdivided</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>moves the triangulation vertices using Gaussians such that the all atoms are on triangulation vertices </p>
+
+</div>
+</div>
+<a id="a8700a1fe1f162afd6f700665e2e6db01" name="a8700a1fe1f162afd6f700665e2e6db01"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8700a1fe1f162afd6f700665e2e6db01">&#9670;&#160;</a></span>noRemeshRhoDataInit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::noRemeshRhoDataInit </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7c4b33d6f4abd6d43d60d64e0f58970d" name="a7c4b33d6f4abd6d43d60d64e0f58970d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c4b33d6f4abd6d43d60d64e0f58970d">&#9670;&#160;</a></span>normalizeAtomicRhoQuadValues()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::normalizeAtomicRhoQuadValues </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>normalize the electron density </p>
+
+</div>
+</div>
+<a id="a780c37bcf31872e66eaed0c483cbc7b4" name="a780c37bcf31872e66eaed0c483cbc7b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a780c37bcf31872e66eaed0c483cbc7b4">&#9670;&#160;</a></span>normalizeRhoInQuadValues()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::normalizeRhoInQuadValues </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>normalize the input electron density </p>
+
+</div>
+</div>
+<a id="adc0168fbf67ed4d6548d763260237372" name="adc0168fbf67ed4d6548d763260237372"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adc0168fbf67ed4d6548d763260237372">&#9670;&#160;</a></span>normalizeRhoOutQuadValues()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::normalizeRhoOutQuadValues </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>normalize the output electron density in each scf </p>
+
+</div>
+</div>
+<a id="a6154e277f8cd6b1fb06f0c7efde6a9cf" name="a6154e277f8cd6b1fb06f0c7efde6a9cf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6154e277f8cd6b1fb06f0c7efde6a9cf">&#9670;&#160;</a></span>nscf()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::nscf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">KohnShamHamiltonianOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kohnShamDFTEigenOperator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>subspaceIterationSolver</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a322b869a95fb23bac01545b9674e6231" name="a322b869a95fb23bac01545b9674e6231"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a322b869a95fb23bac01545b9674e6231">&#9670;&#160;</a></span>outputDensity()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::outputDensity </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>write electron density solution fields </p>
+
+</div>
+</div>
+<a id="aa98dec6aabc64f3712e1b95efe685928" name="aa98dec6aabc64f3712e1b95efe685928"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa98dec6aabc64f3712e1b95efe685928">&#9670;&#160;</a></span>outputWfc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::outputWfc </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>write wavefunction solution fields </p>
+
+</div>
+</div>
+<a id="aa1d8f721637c84e6676435baedf97b51" name="aa1d8f721637c84e6676435baedf97b51"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa1d8f721637c84e6676435baedf97b51">&#9670;&#160;</a></span>projectPreviousGroundStateRho()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::projectPreviousGroundStateRho </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>project ground state electron density from previous mesh into the new mesh to be used as initial guess for the new ground state solve </p>
+
+</div>
+</div>
+<a id="a8596fcae2fb3a3d83e78fdc308f2e204" name="a8596fcae2fb3a3d83e78fdc308f2e204"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8596fcae2fb3a3d83e78fdc308f2e204">&#9670;&#160;</a></span>readkPointData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::readkPointData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6c33260b6f302f475d5c6db342434ca3" name="a6c33260b6f302f475d5c6db342434ca3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6c33260b6f302f475d5c6db342434ca3">&#9670;&#160;</a></span>readPSI()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::readPSI </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4acf0e880792b3652ce955762ad9d733" name="a4acf0e880792b3652ce955762ad9d733"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4acf0e880792b3652ce955762ad9d733">&#9670;&#160;</a></span>readPSIRadialValues()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::readPSIRadialValues </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa44c7e39b2f8892809421fec346eb1ef" name="aa44c7e39b2f8892809421fec346eb1ef"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa44c7e39b2f8892809421fec346eb1ef">&#9670;&#160;</a></span>recomputeKPointCoordinates()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::recomputeKPointCoordinates </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Recomputes the k point cartesian coordinates from the crystal k point coordinates and the current lattice vectors, which can change in each ground state solve dutring cell optimization. </p>
+
+</div>
+</div>
+<a id="aba391a33f542093d6c8f41ff3f212dd5" name="aba391a33f542093d6c8f41ff3f212dd5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba391a33f542093d6c8f41ff3f212dd5">&#9670;&#160;</a></span>reInitializeKohnShamDFTOperator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reInitializeKohnShamDFTOperator </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac26846b6572f55561d77c40012d1c190" name="ac26846b6572f55561d77c40012d1c190"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac26846b6572f55561d77c40012d1c190">&#9670;&#160;</a></span>resetRhoNodalIn()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::resetRhoNodalIn </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>OutDensity</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#afb55667a7521ffe8a6b6aebce139ebc3">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a53e2f7fa31f3e73abb7363f956940630" name="a53e2f7fa31f3e73abb7363f956940630"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a53e2f7fa31f3e73abb7363f956940630">&#9670;&#160;</a></span>resetRhoNodalSplitIn()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::resetRhoNodalSplitIn </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>OutDensity</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a62350a0841630fdbebac2931d15439da">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a018c5f6c8e157fb0514bc4fe164fd718" name="a018c5f6c8e157fb0514bc4fe164fd718"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a018c5f6c8e157fb0514bc4fe164fd718">&#9670;&#160;</a></span>rhofieldInnerProduct()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::rhofieldInnerProduct </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataObject</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoNodalField1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoNodalField2</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dofHandlerId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureId</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5fea4f6d292db28e63027eae61039503" name="a5fea4f6d292db28e63027eae61039503"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5fea4f6d292db28e63027eae61039503">&#9670;&#160;</a></span>rhofieldl2Norm()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::rhofieldl2Norm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataObject</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoNodalField</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dofHandlerId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureId</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4e674d1a1b488744ce10ba62e34d3dde" name="a4e674d1a1b488744ce10ba62e34d3dde"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4e674d1a1b488744ce10ba62e34d3dde">&#9670;&#160;</a></span>run()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::run </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>FIXME: legacy call, move to main.cc. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a6a270166bb2f8dabcefa1cb7fabe58f9">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a1c12b12cc1ed6b7b3ff78cdadef22130" name="a1c12b12cc1ed6b7b3ff78cdadef22130"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1c12b12cc1ed6b7b3ff78cdadef22130">&#9670;&#160;</a></span>saveTriaInfoAndRhoNodalData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::saveTriaInfoAndRhoNodalData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>save triangulation information and rho quadrature data to checkpoint file for restarts </p>
+
+</div>
+</div>
+<a id="af80af253ca8d462a2cb4ebbf8ebb9f67" name="af80af253ca8d462a2cb4ebbf8ebb9f67"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af80af253ca8d462a2cb4ebbf8ebb9f67">&#9670;&#160;</a></span>set()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::set </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>atomic system pre-processing steps. </p>
+<p>Reads the coordinates of the atoms. If periodic calculation, reads fractional coordinates of atoms in the unit-cell, lattice vectors, kPoint quadrature rules to be used and also generates image atoms. Also determines orbital-ordering </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#abc1f4594ddf0955da8e160b054e44a38">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a44c4ac530ac581a68d4aebba4dfefc4b" name="a44c4ac530ac581a68d4aebba4dfefc4b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a44c4ac530ac581a68d4aebba4dfefc4b">&#9670;&#160;</a></span>solve()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::tuple&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeForces</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computestress</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>restartGroundStateCalcFromChk</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Kohn-Sham ground-state solve using SCF iteration. </p>
+<dl class="section return"><dt>Returns</dt><dd>tuple of boolean flag on whether scf converged, and L2 norm of residual electron-density of the last SCF iteration step </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#abd320fa08778b4b1bc46e837b5f1ccbb">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a6bdb1e539086424659b69727b89d1a19" name="a6bdb1e539086424659b69727b89d1a19"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6bdb1e539086424659b69727b89d1a19">&#9670;&#160;</a></span>solveNoSCF()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::solveNoSCF </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>compute approximation to ground-state without solving the SCF iteration </p>
+
+</div>
+</div>
+<a id="a216a212b614055c667e1abab31655bc1" name="a216a212b614055c667e1abab31655bc1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a216a212b614055c667e1abab31655bc1">&#9670;&#160;</a></span>totalCharge() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::totalCharge </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerOfField</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoQuadValues</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa6cd3e25aadba469e06f1c48f436d33a" name="aa6cd3e25aadba469e06f1c48f436d33a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa6cd3e25aadba469e06f1c48f436d33a">&#9670;&#160;</a></span>totalCharge() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::totalCharge </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerOfField</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoNodalField</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes total charge by integrating the electron-density. </p>
+
+</div>
+</div>
+<a id="a4898cf7ada220657c49787b354195d1b" name="a4898cf7ada220657c49787b354195d1b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4898cf7ada220657c49787b354195d1b">&#9670;&#160;</a></span>totalCharge() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::totalCharge </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerOfField</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; *</td>          <td class="paramname"><span class="paramname"><em>rhoQuadValues</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6359281a53ca834231d91c5a64666e4f" name="a6359281a53ca834231d91c5a64666e4f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6359281a53ca834231d91c5a64666e4f">&#9670;&#160;</a></span>totalCharge() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::totalCharge </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataObject</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoNodalField</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa09751f6845b52d425bdbe757f1087f8" name="aa09751f6845b52d425bdbe757f1087f8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa09751f6845b52d425bdbe757f1087f8">&#9670;&#160;</a></span>totalMagnetization()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::totalMagnetization </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>magQuadValues</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Computes net magnetization from the difference of local spin densities. </p>
+
+</div>
+</div>
+<a id="a44940d629d757b238a3aaf2e90cb4f5f" name="a44940d629d757b238a3aaf2e90cb4f5f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a44940d629d757b238a3aaf2e90cb4f5f">&#9670;&#160;</a></span>trivialSolveForStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::trivialSolveForStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#ab876a152d60a2dcd491f5f308226d947">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a3d22fd6c8d30e469545ed8ad23b96554" name="a3d22fd6c8d30e469545ed8ad23b96554"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3d22fd6c8d30e469545ed8ad23b96554">&#9670;&#160;</a></span>updateAtomPositionsAndMoveMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::updateAtomPositionsAndMoveMesh </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>globalAtomsDisplacements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>maxJacobianRatioFactor</em><span class="paramdefsep"> = </span><span class="paramdefval">1.25</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSingleAtomSolutionsOverride</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Updates atom positions, remeshes/moves mesh and calls appropriate reinits. </p>
+<p>Function to update the atom positions and mesh based on the provided displacement input. Depending on the maximum displacement magnitude this function decides wether to do auto remeshing or move mesh using Gaussian functions. Additionaly this function also wraps the atom position across the periodic boundary if the atom moves across it beyond a certain magnitude. In case of floating atoms, only the atomic positions are updated keeping the mesh fixed. This function also calls initNoRemesh to reinitialize all the required FEM and KSDFT objects.</p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">globalAtomsDisplacements</td><td>vector containing the displacements (from current position) of all atoms (global). </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a141f823163a2e85369902c4b9dd67b1a">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a61c479407cab991f2a711b5c0347e868" name="a61c479407cab991f2a711b5c0347e868"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a61c479407cab991f2a711b5c0347e868">&#9670;&#160;</a></span>updatePRefinedConstraints()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::updatePRefinedConstraints </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="adadb52f82725a15c06a575cf7630c9e9" name="adadb52f82725a15c06a575cf7630c9e9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adadb52f82725a15c06a575cf7630c9e9">&#9670;&#160;</a></span>writeBands()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::writeBands </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>write the KS eigen values for given BZ sampling/path </p>
+
+</div>
+</div>
+<a id="a3918d3472b084f92f7dd8735461a0daa" name="a3918d3472b084f92f7dd8735461a0daa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3918d3472b084f92f7dd8735461a0daa">&#9670;&#160;</a></span>writeDomainAndAtomCoordinates() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::writeDomainAndAtomCoordinates </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writes the current domain bounding vectors and atom coordinates to files, which are required for geometry relaxation restart </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a73d4175a99cc0ab5375bc71e46aea450">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a21182a87d79cef7d6100bde2bf9c436e" name="a21182a87d79cef7d6100bde2bf9c436e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a21182a87d79cef7d6100bde2bf9c436e">&#9670;&#160;</a></span>writeDomainAndAtomCoordinates() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::writeDomainAndAtomCoordinates </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>Path</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writes the current domain bounding vectors and atom coordinates to files for structural optimization and dynamics restarts. The coordinates are stored as: 1. fractional for semi-periodic/periodic 2. Cartesian for non-periodic. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">Path</td><td>The folder path to store the atom coordinates required during restart. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#ac7b6118827a36904146178af3426c3ef">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="ae05e3d3e395a0c7195a408905abd5b30" name="ae05e3d3e395a0c7195a408905abd5b30"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae05e3d3e395a0c7195a408905abd5b30">&#9670;&#160;</a></span>writeGSElectronDensity()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::writeGSElectronDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>Path</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writes quadrature grid information and associated spin-up and spin-down electron-density for post-processing </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">Path</td><td>The folder path to store the atomistics data. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#a81e929d95a1e7eef56246ccb57fe7ceb">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a12b4792692756f063516c270ff340192" name="a12b4792692756f063516c270ff340192"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a12b4792692756f063516c270ff340192">&#9670;&#160;</a></span>writeMesh() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::writeMesh </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Writes inital density and mesh to file. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#addd8918b0a2b31a20979686ab946375e">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<a id="a535298615877f8f3adcae606b7f2b602" name="a535298615877f8f3adcae606b7f2b602"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a535298615877f8f3adcae606b7f2b602">&#9670;&#160;</a></span>writeMesh() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::writeMesh </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>meshFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2963e94fb9ac07e2dc10782c0a2223b3" name="a2963e94fb9ac07e2dc10782c0a2223b3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2963e94fb9ac07e2dc10782c0a2223b3">&#9670;&#160;</a></span>writeStructureEnergyForcesDataPostProcess()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::writeStructureEnergyForcesDataPostProcess </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>Path</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writes atomistics data for subsequent post-processing. Related to WRITE STRUCTURE ENERGY FORCES DATA POST PROCESS input parameter. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">Path</td><td>The folder path to store the atomistics data. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dft_base.html#aba7ac87ecba1851b2f38bd313c14b8dc">dftfe::dftBase</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Friends And Related Symbol Documentation</h2>
+<a id="ab89cd27acacc873f839fdb1bef63a322" name="ab89cd27acacc873f839fdb1bef63a322"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab89cd27acacc873f839fdb1bef63a322">&#9670;&#160;</a></span>forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">friend</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">class</a> <a class="el" href="classdftfe_1_1force_class.html">forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">friend</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab86ed7b4ddca96789d09f5a3d7e82bd8" name="ab86ed7b4ddca96789d09f5a3d7e82bd8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab86ed7b4ddca96789d09f5a3d7e82bd8">&#9670;&#160;</a></span>symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">friend</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">class</a> <a class="el" href="classdftfe_1_1symmetry_class.html">symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">friend</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a86543e9d7b4d803fad619e36c0d51206" name="a86543e9d7b4d803fad619e36c0d51206"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a86543e9d7b4d803fad619e36c0d51206">&#9670;&#160;</a></span>a0</h2>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::a0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2da1ee7221aa1ae95ded1dd5f784dd71" name="a2da1ee7221aa1ae95ded1dd5f784dd71"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2da1ee7221aa1ae95ded1dd5f784dd71">&#9670;&#160;</a></span>atomLocations</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::atomLocations</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>FIXME: remove atom type atributes from atomLocations. </p>
+
+</div>
+</div>
+<a id="a0b14012b6867570cfd7c303fd0a24efc" name="a0b14012b6867570cfd7c303fd0a24efc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0b14012b6867570cfd7c303fd0a24efc">&#9670;&#160;</a></span>atomLocationsFractional</h2>
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+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::atomLocationsFractional</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aeaf41a588180be4774af860c798160c3" name="aeaf41a588180be4774af860c798160c3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeaf41a588180be4774af860c798160c3">&#9670;&#160;</a></span>atomTypes</h2>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::set&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::atomTypes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a38f5c1429bb399a79cf2b6f80ef9b00e" name="a38f5c1429bb399a79cf2b6f80ef9b00e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a38f5c1429bb399a79cf2b6f80ef9b00e">&#9670;&#160;</a></span>bLow</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::bLow</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a650143a551a02c0c53ba4662a70de4c7" name="a650143a551a02c0c53ba4662a70de4c7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a650143a551a02c0c53ba4662a70de4c7">&#9670;&#160;</a></span>computing_timer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::TimerOutput <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computing_timer</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>compute-time logger </p>
+
+</div>
+</div>
+<a id="aba9bbb803e8872ea2620d7e7f0a4ef47" name="aba9bbb803e8872ea2620d7e7f0a4ef47"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba9bbb803e8872ea2620d7e7f0a4ef47">&#9670;&#160;</a></span>computingTimerStandard</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::TimerOutput <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computingTimerStandard</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1d4ec246a66791e27ec3bab4a12d9da9" name="a1d4ec246a66791e27ec3bab4a12d9da9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1d4ec246a66791e27ec3bab4a12d9da9">&#9670;&#160;</a></span>constraintsNone</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::constraintsNone</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4a213ffbb8e0501e4a9f01bdaaefa53a" name="a4a213ffbb8e0501e4a9f01bdaaefa53a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4a213ffbb8e0501e4a9f01bdaaefa53a">&#9670;&#160;</a></span>constraintsNoneDataInfo</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::constraintsNoneDataInfo</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>object which is used to store dealii constraint matrix information using STL vectors. The relevant dealii constraint matrix has hanging node constraints used in Poisson problem solution </p>
+
+</div>
+</div>
+<a id="acedd131117e8c7213468b9bed2b5fd78" name="acedd131117e8c7213468b9bed2b5fd78"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acedd131117e8c7213468b9bed2b5fd78">&#9670;&#160;</a></span>constraintsNoneEigen</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::constraintsNoneEigen</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a94ce80933fe52a291dbef96e3389c5d7" name="a94ce80933fe52a291dbef96e3389c5d7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a94ce80933fe52a291dbef96e3389c5d7">&#9670;&#160;</a></span>constraintsNoneEigenDataInfo</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::constraintsNoneEigenDataInfo</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>constraint Matrices object which is used to store dealii constraint matrix information using STL vectors. The relevant dealii constraint matrix has hanging node constraints and periodic constraints(for periodic
+problems) used in eigen solve </p>
+
+</div>
+</div>
+<a id="abb3f57468b2002ab62deb0fcc7914f01" name="abb3f57468b2002ab62deb0fcc7914f01"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abb3f57468b2002ab62deb0fcc7914f01">&#9670;&#160;</a></span>d_affineTransformMesh</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">meshMovementAffineTransform</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_affineTransformMesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>affine transformation object </p>
+
+</div>
+</div>
+<a id="a007c060c61de790b7fd9948b7dc2b516" name="a007c060c61de790b7fd9948b7dc2b516"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a007c060c61de790b7fd9948b7dc2b516">&#9670;&#160;</a></span>d_atomicRhoScalingFac</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomicRhoScalingFac</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4c2db42cc615210b16cb1d15f0b78d10" name="a4c2db42cc615210b16cb1d15f0b78d10"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4c2db42cc615210b16cb1d15f0b78d10">&#9670;&#160;</a></span>d_atomIdPseudopotentialInterestToGlobalId</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomIdPseudopotentialInterestToGlobalId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6e32eb42afb3e8e05bdd24150f40b246" name="a6e32eb42afb3e8e05bdd24150f40b246"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6e32eb42afb3e8e05bdd24150f40b246">&#9670;&#160;</a></span>d_atomLocationsAutoMesh</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomLocationsAutoMesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aba84ebabab6b8725306bd973d6606e7d" name="aba84ebabab6b8725306bd973d6606e7d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba84ebabab6b8725306bd973d6606e7d">&#9670;&#160;</a></span>d_atomLocationsInterestPseudopotential</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomLocationsInterestPseudopotential</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a89762fe9cb0be2d7822bcc5ff79de5b3" name="a89762fe9cb0be2d7822bcc5ff79de5b3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a89762fe9cb0be2d7822bcc5ff79de5b3">&#9670;&#160;</a></span>d_atomNodeIdToChargeMap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomNodeIdToChargeMap</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>map of atom node number and atomic weight </p>
+
+</div>
+</div>
+<a id="a8994e2a09678b7e04ef033daa1fc2483" name="a8994e2a09678b7e04ef033daa1fc2483"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8994e2a09678b7e04ef033daa1fc2483">&#9670;&#160;</a></span>d_atomsDisplacementsGaussianRead</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::Tensor&lt;1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomsDisplacementsGaussianRead</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Gaussian displacements of atoms read from file. </p>
+
+</div>
+</div>
+<a id="a4be4ea29bbc88c56272773a1620faa63" name="a4be4ea29bbc88c56272773a1620faa63"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4be4ea29bbc88c56272773a1620faa63">&#9670;&#160;</a></span>d_atomTypeAtributes</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomTypeAtributes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>FIXME: eventually it should be a map of atomic number to struct- {valence number, mesh input etc} </p>
+
+</div>
+</div>
+<a id="ae004efa3ef575a475cbe15f405039244" name="ae004efa3ef575a475cbe15f405039244"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae004efa3ef575a475cbe15f405039244">&#9670;&#160;</a></span>d_autoMesh</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_autoMesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6ee1f69b7f3e8aa41019ee1a384e4012" name="a6ee1f69b7f3e8aa41019ee1a384e4012"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6ee1f69b7f3e8aa41019ee1a384e4012">&#9670;&#160;</a></span>d_autoMeshMaxJacobianRatio</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_autoMeshMaxJacobianRatio</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a58d4674b2a65adeabaf9ddcb7686ec9e" name="a58d4674b2a65adeabaf9ddcb7686ec9e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a58d4674b2a65adeabaf9ddcb7686ec9e">&#9670;&#160;</a></span>d_baseDofHandlerIndexElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_baseDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a89749566d78c3fb046b4eb04be544fb8" name="a89749566d78c3fb046b4eb04be544fb8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a89749566d78c3fb046b4eb04be544fb8">&#9670;&#160;</a></span>d_basisOperationsPtrElectroHost</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt; dftfe::basis:: FEBasisOperations&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_basisOperationsPtrElectroHost</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afd04ff21f10629adaafeb29024498f73" name="afd04ff21f10629adaafeb29024498f73"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afd04ff21f10629adaafeb29024498f73">&#9670;&#160;</a></span>d_basisOperationsPtrHost</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_basisOperationsPtrHost</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a22d2fb1ea7e0e3bafc59bb56e61bcc6f" name="a22d2fb1ea7e0e3bafc59bb56e61bcc6f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a22d2fb1ea7e0e3bafc59bb56e61bcc6f">&#9670;&#160;</a></span>d_bCellNonTrivialAtomIds</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_bCellNonTrivialAtomIds</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>map of cell and non-trivial global atom ids (no images) for smeared charges for each bin </p>
+
+</div>
+</div>
+<a id="af69baadfb432ba5cece287bf80f80786" name="af69baadfb432ba5cece287bf80f80786"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af69baadfb432ba5cece287bf80f80786">&#9670;&#160;</a></span>d_bCellNonTrivialAtomIdsBins</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_bCellNonTrivialAtomIdsBins</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>map of cell and non-trivial global atom ids (no images) for smeared charge for each bin </p>
+
+</div>
+</div>
+<a id="a073e00e92d193c605d6a74c5babd53b5" name="a073e00e92d193c605d6a74c5babd53b5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a073e00e92d193c605d6a74c5babd53b5">&#9670;&#160;</a></span>d_bCellNonTrivialAtomImageIds</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_bCellNonTrivialAtomImageIds</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>map of cell and non-trivial global atom and image ids for smeared charges for each bin </p>
+
+</div>
+</div>
+<a id="a62dfb08531a645cbbd6a5c3e4c79731d" name="a62dfb08531a645cbbd6a5c3e4c79731d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a62dfb08531a645cbbd6a5c3e4c79731d">&#9670;&#160;</a></span>d_bCellNonTrivialAtomImageIdsBins</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_bCellNonTrivialAtomImageIdsBins</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>map of cell and non-trivial global atom and image ids for smeared charge for each bin </p>
+
+</div>
+</div>
+<a id="ae6c13f8b6820e72ffa664d1c9397791b" name="ae6c13f8b6820e72ffa664d1c9397791b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae6c13f8b6820e72ffa664d1c9397791b">&#9670;&#160;</a></span>d_binsStartDofHandlerIndexElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_binsStartDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a56c13e9b2b5e26114983ab88974bd7b9" name="a56c13e9b2b5e26114983ab88974bd7b9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a56c13e9b2b5e26114983ab88974bd7b9">&#9670;&#160;</a></span>d_BLASWrapperPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_BLASWrapperPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa3e7913988992c27bf416c374cc48741" name="aa3e7913988992c27bf416c374cc48741"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa3e7913988992c27bf416c374cc48741">&#9670;&#160;</a></span>d_BLASWrapperPtrHost</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_BLASWrapperPtrHost</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae9ca1006bcbd6e8000f25bc4c7cbc9e0" name="ae9ca1006bcbd6e8000f25bc4c7cbc9e0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae9ca1006bcbd6e8000f25bc4c7cbc9e0">&#9670;&#160;</a></span>d_bQuadAtomIdsAllAtoms</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_bQuadAtomIdsAllAtoms</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>non-intersecting smeared charges atom ids of all atoms at quad points </p>
+
+</div>
+</div>
+<a id="ae0a2c45d4c0ca616abdac0e61ad686fc" name="ae0a2c45d4c0ca616abdac0e61ad686fc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae0a2c45d4c0ca616abdac0e61ad686fc">&#9670;&#160;</a></span>d_bQuadAtomIdsAllAtomsImages</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_bQuadAtomIdsAllAtomsImages</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>non-intersecting smeared charges atom ids of all atoms (with image atom ids separately accounted) at quad points </p>
+
+</div>
+</div>
+<a id="a297a88111b37dc7f57f1133c1fd36484" name="a297a88111b37dc7f57f1133c1fd36484"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a297a88111b37dc7f57f1133c1fd36484">&#9670;&#160;</a></span>d_bQuadValuesAllAtoms</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_bQuadValuesAllAtoms</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>non-intersecting smeared charges of all atoms at quad points </p>
+
+</div>
+</div>
+<a id="a240d6717878c94bc2142ade0b780b275" name="a240d6717878c94bc2142ade0b780b275"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a240d6717878c94bc2142ade0b780b275">&#9670;&#160;</a></span>d_closestTriaVertexToAtomsLocation</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::Point&lt;3&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_closestTriaVertexToAtomsLocation</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>closest tria vertex </p>
+
+</div>
+</div>
+<a id="aad3b062bc631436b6f970b66fb0f0eaf" name="aad3b062bc631436b6f970b66fb0f0eaf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aad3b062bc631436b6f970b66fb0f0eaf">&#9670;&#160;</a></span>d_constraintsForHelmholtzRhoNodal</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsForHelmholtzRhoNodal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a77fc8729fd1812e5289464f2bda83230" name="a77fc8729fd1812e5289464f2bda83230"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a77fc8729fd1812e5289464f2bda83230">&#9670;&#160;</a></span>d_constraintsForPhiPrimeElectro</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsForPhiPrimeElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aba14985a955c13b4e037c6765680b439" name="aba14985a955c13b4e037c6765680b439"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba14985a955c13b4e037c6765680b439">&#9670;&#160;</a></span>d_constraintsForTotalPotentialElectro</h2>
+
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsForTotalPotentialElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7443ba6defd3eb6ff9a0b9897dfc1371" name="a7443ba6defd3eb6ff9a0b9897dfc1371"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7443ba6defd3eb6ff9a0b9897dfc1371">&#9670;&#160;</a></span>d_constraintsPRefined</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsPRefined</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9156607b55d1ed375f83458c3a08fbc5" name="a9156607b55d1ed375f83458c3a08fbc5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9156607b55d1ed375f83458c3a08fbc5">&#9670;&#160;</a></span>d_constraintsPRefinedOnlyHanging</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsPRefinedOnlyHanging</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a339bb1bd4fb4bf3a1cdb257705d0685a" name="a339bb1bd4fb4bf3a1cdb257705d0685a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a339bb1bd4fb4bf3a1cdb257705d0685a">&#9670;&#160;</a></span>d_constraintsRhoNodal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsRhoNodal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa3c54e2271212b2d788dc240f6dc4dab" name="aa3c54e2271212b2d788dc240f6dc4dab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa3c54e2271212b2d788dc240f6dc4dab">&#9670;&#160;</a></span>d_constraintsRhoNodalInfo</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsRhoNodalInfo</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9ba8f665db9cdde48f0d7768b5863583" name="a9ba8f665db9cdde48f0d7768b5863583"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9ba8f665db9cdde48f0d7768b5863583">&#9670;&#160;</a></span>d_constraintsRhoNodalOnlyHanging</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsRhoNodalOnlyHanging</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a49af6efaf0323a028fd871e36aafd06f" name="a49af6efaf0323a028fd871e36aafd06f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a49af6efaf0323a028fd871e36aafd06f">&#9670;&#160;</a></span>d_constraintsVector</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; *&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsVector</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4e9719a5f9e5e0d51969451bc34e5c09" name="a4e9719a5f9e5e0d51969451bc34e5c09"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4e9719a5f9e5e0d51969451bc34e5c09">&#9670;&#160;</a></span>d_constraintsVectorElectro</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; *&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsVectorElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
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+<a id="acc7f901acaf877a9c62ba9014def0dd4" name="acc7f901acaf877a9c62ba9014def0dd4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acc7f901acaf877a9c62ba9014def0dd4">&#9670;&#160;</a></span>d_controlPointLocationsCurrentMove</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::Point&lt;3&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_controlPointLocationsCurrentMove</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a09d1bcd50e2de914f0a5eb45f937f0a2" name="a09d1bcd50e2de914f0a5eb45f937f0a2"></a>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityDofHandlerIndex</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a323b1438955ebeadf981e793e638af94" name="a323b1438955ebeadf981e793e638af94"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a323b1438955ebeadf981e793e638af94">&#9670;&#160;</a></span>d_densityDofHandlerIndexElectro</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a471420e8e16557a788d0058e7b00d9f5" name="a471420e8e16557a788d0058e7b00d9f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a471420e8e16557a788d0058e7b00d9f5">&#9670;&#160;</a></span>d_densityInNodalValues</h2>
+
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityInNodalValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abdec5532c4f26792a06e1753b5787100" name="abdec5532c4f26792a06e1753b5787100"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abdec5532c4f26792a06e1753b5787100">&#9670;&#160;</a></span>d_densityInQuadValues</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityInQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a262693c667b29c4ff1a4ad86638726bf" name="a262693c667b29c4ff1a4ad86638726bf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a262693c667b29c4ff1a4ad86638726bf">&#9670;&#160;</a></span>d_densityMatDerFermiEnergy</h2>
+
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+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityMatDerFermiEnergy</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a534a26ad9aa68270c802b1e8bb433fc0" name="a534a26ad9aa68270c802b1e8bb433fc0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a534a26ad9aa68270c802b1e8bb433fc0">&#9670;&#160;</a></span>d_densityOutNodalValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityOutNodalValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8b42cd1e123e5743e525eedc04cd6bde" name="a8b42cd1e123e5743e525eedc04cd6bde"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8b42cd1e123e5743e525eedc04cd6bde">&#9670;&#160;</a></span>d_densityOutQuadValues</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityOutQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a9e28c13c4c9e471e75d1d3b63f11bd14" name="a9e28c13c4c9e471e75d1d3b63f11bd14"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9e28c13c4c9e471e75d1d3b63f11bd14">&#9670;&#160;</a></span>d_densityQuadratureId</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityQuadratureId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a29fc28f17f2827f1bed79c6e12240e40" name="a29fc28f17f2827f1bed79c6e12240e40"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a29fc28f17f2827f1bed79c6e12240e40">&#9670;&#160;</a></span>d_densityQuadratureIdElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityQuadratureIdElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9cbcac4f2a55da3cdb8f247e2418a52d" name="a9cbcac4f2a55da3cdb8f247e2418a52d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9cbcac4f2a55da3cdb8f247e2418a52d">&#9670;&#160;</a></span>d_densityResidualNodalValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityResidualNodalValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa7b3827e6f3fe0aed010a1674ea251b9" name="aa7b3827e6f3fe0aed010a1674ea251b9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa7b3827e6f3fe0aed010a1674ea251b9">&#9670;&#160;</a></span>d_densityResidualQuadValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityResidualQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aafeb484f2945e9a0ea6a998d8f58e17f" name="aafeb484f2945e9a0ea6a998d8f58e17f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aafeb484f2945e9a0ea6a998d8f58e17f">&#9670;&#160;</a></span>d_densityTotalInValuesLpspQuad</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityTotalInValuesLpspQuad</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aca759d0f3d3bd0002915a9a04fe8a568" name="aca759d0f3d3bd0002915a9a04fe8a568"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aca759d0f3d3bd0002915a9a04fe8a568">&#9670;&#160;</a></span>d_densityTotalOutValuesLpspQuad</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityTotalOutValuesLpspQuad</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a016462ce2e630846af5d59adeb237af9" name="a016462ce2e630846af5d59adeb237af9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a016462ce2e630846af5d59adeb237af9">&#9670;&#160;</a></span>d_dftfeScratchFolderName</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dftfeScratchFolderName</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aeb1755ca41f944220cb7eda37e71dfd7" name="aeb1755ca41f944220cb7eda37e71dfd7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeb1755ca41f944220cb7eda37e71dfd7">&#9670;&#160;</a></span>d_dftParamsPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a>* <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dftParamsPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>dftParameters object </p>
+
+</div>
+</div>
+<a id="a57b47faf64cd6b6ef147dbd3c8cbb5a8" name="a57b47faf64cd6b6ef147dbd3c8cbb5a8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a57b47faf64cd6b6ef147dbd3c8cbb5a8">&#9670;&#160;</a></span>d_dipole</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dipole</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af01a791c3ea81dbb4bac3494da1f4432" name="af01a791c3ea81dbb4bac3494da1f4432"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af01a791c3ea81dbb4bac3494da1f4432">&#9670;&#160;</a></span>d_dispClosestTriaVerticesToAtoms</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::Tensor&lt;1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dispClosestTriaVerticesToAtoms</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aba3562baa285a9e01c8eab511a20e79b" name="aba3562baa285a9e01c8eab511a20e79b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba3562baa285a9e01c8eab511a20e79b">&#9670;&#160;</a></span>d_dispersionCorr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dispersionCorr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1f4ae428cb463619caae47fd399ae08e" name="a1f4ae428cb463619caae47fd399ae08e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1f4ae428cb463619caae47fd399ae08e">&#9670;&#160;</a></span>d_dofHandlerPRefined</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::DoFHandler&lt;3&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dofHandlerPRefined</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a192ff7961c8d1fd7584e59fc6b42a15e" name="a192ff7961c8d1fd7584e59fc6b42a15e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a192ff7961c8d1fd7584e59fc6b42a15e">&#9670;&#160;</a></span>d_dofHandlerRhoNodal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::DoFHandler&lt;3&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dofHandlerRhoNodal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1c3b497537e81b17407ed9927e1d5c4c" name="a1c3b497537e81b17407ed9927e1d5c4c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1c3b497537e81b17407ed9927e1d5c4c">&#9670;&#160;</a></span>d_domainBoundingVectors</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_domainBoundingVectors</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8a6bd750b6fb1081ac21fd53dd85d2f6" name="a8a6bd750b6fb1081ac21fd53dd85d2f6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8a6bd750b6fb1081ac21fd53dd85d2f6">&#9670;&#160;</a></span>d_domainVolume</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_domainVolume</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>volume of the domain </p>
+
+</div>
+</div>
+<a id="a29723cf9a806a4862ecc56920903c398" name="a29723cf9a806a4862ecc56920903c398"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a29723cf9a806a4862ecc56920903c398">&#9670;&#160;</a></span>d_eigenDofHandlerIndex</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_eigenDofHandlerIndex</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa3a5be71d2cdfb701bbb78356468ddd4" name="aa3a5be71d2cdfb701bbb78356468ddd4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa3a5be71d2cdfb701bbb78356468ddd4">&#9670;&#160;</a></span>d_eigenVectorsDensityMatrixPrimeHost</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_eigenVectorsDensityMatrixPrimeHost</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab7cee2e03b589e6f2f68ad64aff19cd6" name="ab7cee2e03b589e6f2f68ad64aff19cd6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab7cee2e03b589e6f2f68ad64aff19cd6">&#9670;&#160;</a></span>d_eigenVectorsFlattenedHost</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_eigenVectorsFlattenedHost</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>The indexing of d_eigenVectorsFlattenedHost and d_eigenVectorsFlattenedDevice [kPoint * numSpinComponents * numLocallyOwnedNodes * numWaveFunctions + iSpin * numLocallyOwnedNodes * numWaveFunctions + iNode * numWaveFunctions + iWaveFunction] </p>
+
+</div>
+</div>
+<a id="a67722b7768258d9f3d6ec27e259fcd18" name="a67722b7768258d9f3d6ec27e259fcd18"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a67722b7768258d9f3d6ec27e259fcd18">&#9670;&#160;</a></span>d_eigenVectorsRotFracDensityFlattenedHost</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_eigenVectorsRotFracDensityFlattenedHost</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abdb9e503d2e158fc88ec518110bd0647" name="abdb9e503d2e158fc88ec518110bd0647"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abdb9e503d2e158fc88ec518110bd0647">&#9670;&#160;</a></span>d_elpaScala</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a>* <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_elpaScala</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0cd0886f759e54f07d7e6e3219233251" name="a0cd0886f759e54f07d7e6e3219233251"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0cd0886f759e54f07d7e6e3219233251">&#9670;&#160;</a></span>d_entropicEnergy</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_entropicEnergy</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>entropic energy </p>
+
+</div>
+</div>
+<a id="a482c90e76115238fffb99932d7f39298" name="a482c90e76115238fffb99932d7f39298"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a482c90e76115238fffb99932d7f39298">&#9670;&#160;</a></span>d_excManagerPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt;<a class="el" href="classdftfe_1_1exc_manager.html">excManager</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_excManagerPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_feOrderPlusOneQuadratureId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a883df10abd5f57e5b6cf9c5235157bb1" name="a883df10abd5f57e5b6cf9c5235157bb1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a883df10abd5f57e5b6cf9c5235157bb1">&#9670;&#160;</a></span>d_flatTopWidthsAutoMeshMove</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_flatTopWidthsAutoMeshMove</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
+<p>flat top widths for all domain atoms in case of automesh mesh movement composite gaussian </p>
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+</div>
+</div>
+<a id="a671c2ba43181ee6d84be5befe38d5fac" name="a671c2ba43181ee6d84be5befe38d5fac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a671c2ba43181ee6d84be5befe38d5fac">&#9670;&#160;</a></span>d_forceDofHandlerIndex</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_forceDofHandlerIndex</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#ac0453761dd1b5b2d060f3dee33612659">&#9670;&#160;</a></span>d_forceDofHandlerIndexElectro</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_forceDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a02c7c252ab62832173e398b486969b8d">&#9670;&#160;</a></span>d_freeEnergy</h2>
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_freeEnergy</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#a75d60db7637b22b58e725139233981f2">&#9670;&#160;</a></span>d_freeEnergyInitial</h2>
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+<table class="mlabels">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_freeEnergyInitial</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a24b78b9b0d6814ba2a05e143e34e703b" name="a24b78b9b0d6814ba2a05e143e34e703b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a24b78b9b0d6814ba2a05e143e34e703b">&#9670;&#160;</a></span>d_fvcontainerVals</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::deque&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_fvcontainerVals</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ade7a232c78ea7c5bd06380e4e780d6a8" name="ade7a232c78ea7c5bd06380e4e780d6a8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ade7a232c78ea7c5bd06380e4e780d6a8">&#9670;&#160;</a></span>d_fvSpin0containerVals</h2>
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+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::deque&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_fvSpin0containerVals</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa9a022aeca3e855b9da2806bac854115" name="aa9a022aeca3e855b9da2806bac854115"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa9a022aeca3e855b9da2806bac854115">&#9670;&#160;</a></span>d_fvSpin1containerVals</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::deque&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_fvSpin1containerVals</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0d50c2fae94b598ff411042fe5eb47ab" name="a0d50c2fae94b598ff411042fe5eb47ab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0d50c2fae94b598ff411042fe5eb47ab">&#9670;&#160;</a></span>d_gaussianConstantsAutoMesh</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gaussianConstantsAutoMesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Gaussian constants for automesh mesh movement stored for all domain atoms </p>
+
+</div>
+</div>
+<a id="a594a254262432e134dc160aad61cb30e" name="a594a254262432e134dc160aad61cb30e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a594a254262432e134dc160aad61cb30e">&#9670;&#160;</a></span>d_gaussianConstantsForce</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gaussianConstantsForce</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Gaussian generator parameter for force computation and Gaussian deformation of atoms and FEM mesh Gaussian generator: Gamma(r)= exp(-(r/d_gaussianConstant)^2) Stored for all domain atoms </p>
+
+</div>
+</div>
+<a id="ad2a9784d708c2272e76216545465bb47" name="ad2a9784d708c2272e76216545465bb47"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad2a9784d708c2272e76216545465bb47">&#9670;&#160;</a></span>d_gaussianMovementAtomsNetDisplacements</h2>
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+<div class="memproto">
+<div class="memtemplate">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::Tensor&lt;1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gaussianMovementAtomsNetDisplacements</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab6a9731bb5024d791410a53a9fa0c8a1" name="ab6a9731bb5024d791410a53a9fa0c8a1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab6a9731bb5024d791410a53a9fa0c8a1">&#9670;&#160;</a></span>d_gaussianMovePar</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">meshMovementGaussianClass</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gaussianMovePar</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>meshMovementGaussianClass object </p>
+
+</div>
+</div>
+<a id="ad1565e5aa7de006a87353291527c3481" name="ad1565e5aa7de006a87353291527c3481"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad1565e5aa7de006a87353291527c3481">&#9670;&#160;</a></span>d_generatorFlatTopWidths</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_generatorFlatTopWidths</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>composite generator flat top widths for all domain atoms </p>
+
+</div>
+</div>
+<a id="af6e9eb7392e7f564fa7fcfadf8a7460d" name="af6e9eb7392e7f564fa7fcfadf8a7460d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af6e9eb7392e7f564fa7fcfadf8a7460d">&#9670;&#160;</a></span>d_gllQuadratureId</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gllQuadratureId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad76ed8f8a99211075579a5afbf0da7a8" name="ad76ed8f8a99211075579a5afbf0da7a8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad76ed8f8a99211075579a5afbf0da7a8">&#9670;&#160;</a></span>d_globalChargeIdToImageIdMap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_globalChargeIdToImageIdMap</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>globalChargeId to ImageChargeId Map </p>
+
+</div>
+</div>
+<a id="a219a5febbb5adb6ad6cbe874e2b55a6a" name="a219a5febbb5adb6ad6cbe874e2b55a6a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a219a5febbb5adb6ad6cbe874e2b55a6a">&#9670;&#160;</a></span>d_globalChargeIdToImageIdMapTrunc</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_globalChargeIdToImageIdMapTrunc</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>globalChargeId to ImageChargeId Map generated with a truncated pspCutOff </p>
+
+</div>
+</div>
+<a id="a8659226718bed0ecfe02036d403b2df1" name="a8659226718bed0ecfe02036d403b2df1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8659226718bed0ecfe02036d403b2df1">&#9670;&#160;</a></span>d_globalTimer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Timer <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_globalTimer</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>A plain global timer to track only the total elapsed time after every ground-state solve </p>
+
+</div>
+</div>
+<a id="aef610773dc9874b384d1f83a04cb33b0" name="aef610773dc9874b384d1f83a04cb33b0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef610773dc9874b384d1f83a04cb33b0">&#9670;&#160;</a></span>d_gradbQuadValuesAllAtoms</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradbQuadValuesAllAtoms</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>non-intersecting smeared charge gradients of all atoms at quad points </p>
+
+</div>
+</div>
+<a id="abcb758848bc5ed1b4cac153e9893ed0d" name="abcb758848bc5ed1b4cac153e9893ed0d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abcb758848bc5ed1b4cac153e9893ed0d">&#9670;&#160;</a></span>d_gradDensityInQuadValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradDensityInQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8ec82b2b3b0ffcddcd5d1ad0a77f946e" name="a8ec82b2b3b0ffcddcd5d1ad0a77f946e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8ec82b2b3b0ffcddcd5d1ad0a77f946e">&#9670;&#160;</a></span>d_gradDensityOutQuadValues</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradDensityOutQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2a6b61d57bd3350fb64b188cbb30b74f" name="a2a6b61d57bd3350fb64b188cbb30b74f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2a6b61d57bd3350fb64b188cbb30b74f">&#9670;&#160;</a></span>d_gradDensityResidualQuadValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradDensityResidualQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a550d0ce90e9bdb77aaae710d0ba4afcb" name="a550d0ce90e9bdb77aaae710d0ba4afcb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a550d0ce90e9bdb77aaae710d0ba4afcb">&#9670;&#160;</a></span>d_gradDensityTotalInValuesLpspQuad</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradDensityTotalInValuesLpspQuad</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+</div>
+</div>
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+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradDensityTotalOutValuesLpspQuad</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa71b55ec13de53830302b76f043a5fbe" name="aa71b55ec13de53830302b76f043a5fbe"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa71b55ec13de53830302b76f043a5fbe">&#9670;&#160;</a></span>d_gradRhoAtomsValues</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradRhoAtomsValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a218bb3d2d5c42a7f53e1ca282f417de0" name="a218bb3d2d5c42a7f53e1ca282f417de0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a218bb3d2d5c42a7f53e1ca282f417de0">&#9670;&#160;</a></span>d_gradRhoAtomsValuesSeparate</h2>
+
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradRhoAtomsValuesSeparate</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+<a id="a8f42b97e9101af78bf62cecc05dbb79f" name="a8f42b97e9101af78bf62cecc05dbb79f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8f42b97e9101af78bf62cecc05dbb79f">&#9670;&#160;</a></span>d_gradRhoCore</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradRhoCore</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a28090da5dc0bd826f4c649d22716cbc2" name="a28090da5dc0bd826f4c649d22716cbc2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a28090da5dc0bd826f4c649d22716cbc2">&#9670;&#160;</a></span>d_gradRhoCoreAtoms</h2>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gradRhoCoreAtoms</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a636cbd24eacb02bf20f451171629eedf" name="a636cbd24eacb02bf20f451171629eedf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a636cbd24eacb02bf20f451171629eedf">&#9670;&#160;</a></span>d_groundStateDensityHistory</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::deque&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_groundStateDensityHistory</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3b97815dc0b13e8a04e821e682b8a2ad" name="a3b97815dc0b13e8a04e821e682b8a2ad"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3b97815dc0b13e8a04e821e682b8a2ad">&#9670;&#160;</a></span>d_groundStateEnergy</h2>
+
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_groundStateEnergy</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae6772f3b8e1aab08b3ee0aaac1b5b0d8" name="ae6772f3b8e1aab08b3ee0aaac1b5b0d8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae6772f3b8e1aab08b3ee0aaac1b5b0d8">&#9670;&#160;</a></span>d_helmholtzDofHandlerIndexElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_helmholtzDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a442460b9d3ff02798df282ae90c616a8" name="a442460b9d3ff02798df282ae90c616a8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a442460b9d3ff02798df282ae90c616a8">&#9670;&#160;</a></span>d_hessianRhoAtomsValues</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_hessianRhoAtomsValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab610bb08ff662fffab80d0962a92de35" name="ab610bb08ff662fffab80d0962a92de35"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab610bb08ff662fffab80d0962a92de35">&#9670;&#160;</a></span>d_hessianRhoAtomsValuesSeparate</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_hessianRhoAtomsValuesSeparate</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a10812785d680913b518880afb32956dd" name="a10812785d680913b518880afb32956dd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a10812785d680913b518880afb32956dd">&#9670;&#160;</a></span>d_hessianRhoCore</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_hessianRhoCore</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5df068f5db4c2574467f7957f1a894fe" name="a5df068f5db4c2574467f7957f1a894fe"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5df068f5db4c2574467f7957f1a894fe">&#9670;&#160;</a></span>d_hessianRhoCoreAtoms</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_hessianRhoCoreAtoms</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6027f7e869d90695a5c2c11f960118a6" name="a6027f7e869d90695a5c2c11f960118a6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6027f7e869d90695a5c2c11f960118a6">&#9670;&#160;</a></span>d_imageCharges</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_imageCharges</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>vector of length number of periodic image charges with corresponding charge values </p>
+
+</div>
+</div>
+<a id="a65f3070df26e891972a591ade4fc12c2" name="a65f3070df26e891972a591ade4fc12c2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a65f3070df26e891972a591ade4fc12c2">&#9670;&#160;</a></span>d_imageChargesTrunc</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_imageChargesTrunc</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>vector of length number of periodic image charges with corresponding charge values , generated with a truncated pspCutoff </p>
+
+</div>
+</div>
+<a id="aaaef770c3b16536363a0504050eb2f36" name="aaaef770c3b16536363a0504050eb2f36"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaaef770c3b16536363a0504050eb2f36">&#9670;&#160;</a></span>d_imageIds</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_imageIds</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>vector of lendth number of periodic image charges with corresponding master chargeIds </p>
+
+</div>
+</div>
+<a id="a9638ae4f5312995755f856135456bb3b" name="a9638ae4f5312995755f856135456bb3b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9638ae4f5312995755f856135456bb3b">&#9670;&#160;</a></span>d_imageIdsTrunc</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_imageIdsTrunc</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>vector of lendth number of periodic image charges with corresponding master chargeIds , generated with a truncated pspCutoff </p>
+
+</div>
+</div>
+<a id="a7155834f651c4ee462ad31d9fbec308d" name="a7155834f651c4ee462ad31d9fbec308d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7155834f651c4ee462ad31d9fbec308d">&#9670;&#160;</a></span>d_imagePositions</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_imagePositions</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>vector of length number of periodic image charges with corresponding positions in cartesian coordinates </p>
+
+</div>
+</div>
+<a id="aba949adc18df7b2bc1963b17a0834040" name="aba949adc18df7b2bc1963b17a0834040"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba949adc18df7b2bc1963b17a0834040">&#9670;&#160;</a></span>d_imagePositionsAutoMesh</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_imagePositionsAutoMesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a39f276a9f3ea627bf032e08648dccc9e" name="a39f276a9f3ea627bf032e08648dccc9e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a39f276a9f3ea627bf032e08648dccc9e">&#9670;&#160;</a></span>d_imagePositionsTrunc</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_imagePositionsTrunc</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>vector of length number of periodic image charges with corresponding positions in cartesian coordinates, generated with a truncated pspCutOff </p>
+
+</div>
+</div>
+<a id="a569901ed4c38e980d12d0d6a3e9ffc6f" name="a569901ed4c38e980d12d0d6a3e9ffc6f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a569901ed4c38e980d12d0d6a3e9ffc6f">&#9670;&#160;</a></span>d_isAtomsGaussianDisplacementsReadFromFile</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_isAtomsGaussianDisplacementsReadFromFile = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4c756cef31551c3b06cdd9e9a57e094a" name="a4c756cef31551c3b06cdd9e9a57e094a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4c756cef31551c3b06cdd9e9a57e094a">&#9670;&#160;</a></span>d_isFirstFilteringCall</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_isFirstFilteringCall</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>stores flag for first ever call to chebyshev filtering for a given FEM mesh vector for each k point and spin </p>
+
+</div>
+</div>
+<a id="a8aeedc5b34df146be5feeeae8362e386" name="a8aeedc5b34df146be5feeeae8362e386"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8aeedc5b34df146be5feeeae8362e386">&#9670;&#160;</a></span>d_isRestartGroundStateCalcFromChk</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_isRestartGroundStateCalcFromChk</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9d98e71aed72faef7a00b3104d8f4efe" name="a9d98e71aed72faef7a00b3104d8f4efe"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9d98e71aed72faef7a00b3104d8f4efe">&#9670;&#160;</a></span>d_kohnShamDFTOperatorPtr</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">KohnShamHamiltonianOperator</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;* <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_kohnShamDFTOperatorPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa0f56e5a21608c436818c0a180af4e51" name="aa0f56e5a21608c436818c0a180af4e51"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa0f56e5a21608c436818c0a180af4e51">&#9670;&#160;</a></span>d_kohnShamDFTOperatorsInitialized</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_kohnShamDFTOperatorsInitialized</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2e262405171475be8b65d72541d24681" name="a2e262405171475be8b65d72541d24681"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2e262405171475be8b65d72541d24681">&#9670;&#160;</a></span>d_kPointCoordinates</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_kPointCoordinates</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>kPoint cartesian coordinates </p>
+
+</div>
+</div>
+<a id="a7e60c141495589213db9b7c01f2d4c50" name="a7e60c141495589213db9b7c01f2d4c50"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7e60c141495589213db9b7c01f2d4c50">&#9670;&#160;</a></span>d_kPointWeights</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_kPointWeights</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>k point weights </p>
+
+</div>
+</div>
+<a id="a97bd50af5677776dbba2b3f8bd098bd0" name="a97bd50af5677776dbba2b3f8bd098bd0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a97bd50af5677776dbba2b3f8bd098bd0">&#9670;&#160;</a></span>d_locallyRelevantDofsPRefined</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_locallyRelevantDofsPRefined</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a8b70a2acac6e535661ee2e9e47e7430b" name="a8b70a2acac6e535661ee2e9e47e7430b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8b70a2acac6e535661ee2e9e47e7430b">&#9670;&#160;</a></span>d_locallyRelevantDofsRhoNodal</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_locallyRelevantDofsRhoNodal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a9aaeb24b1fc261f4dc3ff01b0613d4cf" name="a9aaeb24b1fc261f4dc3ff01b0613d4cf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9aaeb24b1fc261f4dc3ff01b0613d4cf">&#9670;&#160;</a></span>d_localVselfs</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_localVselfs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab24ca6c5c00e03dfbf48ffdcdfe82180" name="ab24ca6c5c00e03dfbf48ffdcdfe82180"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab24ca6c5c00e03dfbf48ffdcdfe82180">&#9670;&#160;</a></span>d_lpspQuadratureId</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_lpspQuadratureId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="accb4a3bca89d442e1b58230e87b075ad" name="accb4a3bca89d442e1b58230e87b075ad"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#accb4a3bca89d442e1b58230e87b075ad">&#9670;&#160;</a></span>d_lpspQuadratureIdElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_lpspQuadratureIdElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a83bb13789dd8e52d36670892005e5b4f" name="a83bb13789dd8e52d36670892005e5b4f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a83bb13789dd8e52d36670892005e5b4f">&#9670;&#160;</a></span>d_magInNodalValuesRead</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_magInNodalValuesRead</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a60d5498d60241935f07a89b124713d4c" name="a60d5498d60241935f07a89b124713d4c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a60d5498d60241935f07a89b124713d4c">&#9670;&#160;</a></span>d_matrixFreeDataPRefined</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::MatrixFree&lt;3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_matrixFreeDataPRefined</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a73b1c25a6e797dc0fc735c2fa91c7780" name="a73b1c25a6e797dc0fc735c2fa91c7780"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a73b1c25a6e797dc0fc735c2fa91c7780">&#9670;&#160;</a></span>d_mesh</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1triangulation_manager.html">triangulationManager</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_mesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>meshGenerator based object </p>
+
+</div>
+</div>
+<a id="ad6b5c78f8e310ae895646006ef06ea64" name="ad6b5c78f8e310ae895646006ef06ea64"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad6b5c78f8e310ae895646006ef06ea64">&#9670;&#160;</a></span>d_minDist</h2>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_minDist</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aed9a70dfc8304ae446ba8e33e85b1b0d" name="aed9a70dfc8304ae446ba8e33e85b1b0d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aed9a70dfc8304ae446ba8e33e85b1b0d">&#9670;&#160;</a></span>d_mixingScheme</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1_mixing_scheme.html">MixingScheme</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_mixingScheme</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a16dd5d49d9dcffe45810247233f583ae" name="a16dd5d49d9dcffe45810247233f583ae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a16dd5d49d9dcffe45810247233f583ae">&#9670;&#160;</a></span>d_monopole</h2>
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+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_monopole</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a09b07547e0eaee1c1342f02842bc3ca7" name="a09b07547e0eaee1c1342f02842bc3ca7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a09b07547e0eaee1c1342f02842bc3ca7">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9a64e0f5df3846c5c98741c04e7b4066" name="a9a64e0f5df3846c5c98741c04e7b4066"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9a64e0f5df3846c5c98741c04e7b4066">&#9670;&#160;</a></span>d_nearestAtomDistances</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nearestAtomDistances</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>nearest atom distances for all domain atoms </p>
+
+</div>
+</div>
+<a id="a05f683a62b13fee2eb08d85f6d478992" name="a05f683a62b13fee2eb08d85f6d478992"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a05f683a62b13fee2eb08d85f6d478992">&#9670;&#160;</a></span>d_nearestAtomIds</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nearestAtomIds</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>nearest atom ids for all domain atoms </p>
+
+</div>
+</div>
+<a id="aad0be10acbd2fc3e81e8ba912893b4b4" name="aad0be10acbd2fc3e81e8ba912893b4b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aad0be10acbd2fc3e81e8ba912893b4b4">&#9670;&#160;</a></span>d_netFloatingDispSinceLastBinsUpdate</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_netFloatingDispSinceLastBinsUpdate</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aac08ce58c970bc8ce9500600dd1f977e" name="aac08ce58c970bc8ce9500600dd1f977e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac08ce58c970bc8ce9500600dd1f977e">&#9670;&#160;</a></span>d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5166bbbc0a34ff21dd812f5011570c6a" name="a5166bbbc0a34ff21dd812f5011570c6a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5166bbbc0a34ff21dd812f5011570c6a">&#9670;&#160;</a></span>d_nlPSPCutOff</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nlPSPCutOff = 8.0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>cut-off distance from atom till which non-local projectors are non-trivial </p>
+
+</div>
+</div>
+<a id="ab729b8950cb8b0bd2f6483fe4ccfa7a9" name="ab729b8950cb8b0bd2f6483fe4ccfa7a9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab729b8950cb8b0bd2f6483fe4ccfa7a9">&#9670;&#160;</a></span>d_nlpspQuadratureId</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nlpspQuadratureId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab680212c1d8ada40434d71592215ba11" name="ab680212c1d8ada40434d71592215ba11"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab680212c1d8ada40434d71592215ba11">&#9670;&#160;</a></span>d_noConstraints</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_noConstraints</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4c5cd9560f1b4c6df0acfa99f69be7ed" name="a4c5cd9560f1b4c6df0acfa99f69be7ed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4c5cd9560f1b4c6df0acfa99f69be7ed">&#9670;&#160;</a></span>d_nOMPThreads</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nOMPThreads</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8ef1408341304ab0789c79b180e3cda4" name="a8ef1408341304ab0789c79b180e3cda4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8ef1408341304ab0789c79b180e3cda4">&#9670;&#160;</a></span>d_nonAtomicWaveFunctions</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nonAtomicWaveFunctions</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Number of random wavefunctions. </p>
+
+</div>
+</div>
+<a id="a89d149242d903880a0cb8e85df0137be" name="a89d149242d903880a0cb8e85df0137be"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a89d149242d903880a0cb8e85df0137be">&#9670;&#160;</a></span>d_nonPeriodicDensityDofHandlerIndexElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nonPeriodicDensityDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abe0de5558bf26ad09ee487d4c87e5068" name="abe0de5558bf26ad09ee487d4c87e5068"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe0de5558bf26ad09ee487d4c87e5068">&#9670;&#160;</a></span>d_numEigenValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numEigenValues</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Number of Kohn-Sham eigen values to be computed. </p>
+
+</div>
+</div>
+<a id="a33de6e068f610eeebd4f2098cfaae27c" name="a33de6e068f610eeebd4f2098cfaae27c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a33de6e068f610eeebd4f2098cfaae27c">&#9670;&#160;</a></span>d_numEigenValuesRR</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numEigenValuesRR</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Number of Kohn-Sham eigen values to be computed in the Rayleigh-Ritz step after spectrum splitting. </p>
+
+</div>
+</div>
+<a id="a6fb0a53f5e3a611766046f411ed0cd2a" name="a6fb0a53f5e3a611766046f411ed0cd2a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6fb0a53f5e3a611766046f411ed0cd2a">&#9670;&#160;</a></span>d_oncvClassPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt;<a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt;<a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_oncvClassPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8f867325a36a9a3d434f59fbcea9eede" name="a8f867325a36a9a3d434f59fbcea9eede"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8f867325a36a9a3d434f59fbcea9eede">&#9670;&#160;</a></span>d_phiExt</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiExt</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a031a845678da650a5f0ce2b9afabe7e4" name="a031a845678da650a5f0ce2b9afabe7e4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a031a845678da650a5f0ce2b9afabe7e4">&#9670;&#160;</a></span>d_phiExtDofHandlerIndexElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiExtDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aafaa3608dae2d7d496d34618ea94aa14" name="aafaa3608dae2d7d496d34618ea94aa14"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aafaa3608dae2d7d496d34618ea94aa14">&#9670;&#160;</a></span>d_phiInQuadValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiInQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4610779d5c116b91355ef726c8a507bb" name="a4610779d5c116b91355ef726c8a507bb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4610779d5c116b91355ef726c8a507bb">&#9670;&#160;</a></span>d_phiOutQuadValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiOutQuadValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#ac043deff965a3543c591aebb476b94cb">&#9670;&#160;</a></span>d_phiPrime</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiPrime</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1cfc05a8e84d96f4536f346b875afc24" name="a1cfc05a8e84d96f4536f346b875afc24"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1cfc05a8e84d96f4536f346b875afc24">&#9670;&#160;</a></span>d_phiPrimeDofHandlerIndexElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiPrimeDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9eed5666c24babd2ddbbc22f2d0ddf91" name="a9eed5666c24babd2ddbbc22f2d0ddf91"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9eed5666c24babd2ddbbc22f2d0ddf91">&#9670;&#160;</a></span>d_phiPrimeSolverProblem</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">poissonSolverProblem</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiPrimeSolverProblem</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+<a id="a28053790675dbee2b5d38f952303c733" name="a28053790675dbee2b5d38f952303c733"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a28053790675dbee2b5d38f952303c733">&#9670;&#160;</a></span>d_phiTotalSolverProblem</h2>
+
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+<div class="memproto">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">poissonSolverProblem</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiTotalSolverProblem</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0918c9f98173741b9fa8d774ca7ff0e9" name="a0918c9f98173741b9fa8d774ca7ff0e9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0918c9f98173741b9fa8d774ca7ff0e9">&#9670;&#160;</a></span>d_phiTotAXQuadratureIdElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiTotAXQuadratureIdElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a961dbed4f99c690dbb39351e57aacd8c" name="a961dbed4f99c690dbb39351e57aacd8c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a961dbed4f99c690dbb39351e57aacd8c">&#9670;&#160;</a></span>d_phiTotDofHandlerIndexElectro</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiTotDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acb869e3a39d249b3c8a4312410d6e002" name="acb869e3a39d249b3c8a4312410d6e002"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acb869e3a39d249b3c8a4312410d6e002">&#9670;&#160;</a></span>d_phiTotRhoIn</h2>
+
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiTotRhoIn</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a09e442d4dfdfd8095f44e0c349428b3c" name="a09e442d4dfdfd8095f44e0c349428b3c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a09e442d4dfdfd8095f44e0c349428b3c">&#9670;&#160;</a></span>d_phiTotRhoOut</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_phiTotRhoOut</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8312ef49cdf4f06ef73ece9c6b42ce5e" name="a8312ef49cdf4f06ef73ece9c6b42ce5e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8312ef49cdf4f06ef73ece9c6b42ce5e">&#9670;&#160;</a></span>d_preCondTotalDensityResidualVector</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_preCondTotalDensityResidualVector</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab76fc04f101391c9ec1e698a163c0a22" name="ab76fc04f101391c9ec1e698a163c0a22"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab76fc04f101391c9ec1e698a163c0a22">&#9670;&#160;</a></span>d_pseudoVLoc</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_pseudoVLoc</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abc506b04163e4673a4cd9da9a7416c7c" name="abc506b04163e4673a4cd9da9a7416c7c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abc506b04163e4673a4cd9da9a7416c7c">&#9670;&#160;</a></span>d_pseudoVLocAtoms</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_pseudoVLocAtoms</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data:: map for cell id to Vpseudo local of individual atoms. Only for atoms whose psp tail intersects the local domain. </p>
+
+</div>
+</div>
+<a id="adcb8429c36c6b93accfa018a473a4761" name="adcb8429c36c6b93accfa018a473a4761"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adcb8429c36c6b93accfa018a473a4761">&#9670;&#160;</a></span>d_pspCutOff</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_pspCutOff = 15.0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>distance from the domain till which periodic images will be considered </p>
+
+</div>
+</div>
+<a id="ab2ca14b336c9c6a112e372277779e26e" name="ab2ca14b336c9c6a112e372277779e26e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab2ca14b336c9c6a112e372277779e26e">&#9670;&#160;</a></span>d_pspCutOffTrunc</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_pspCutOffTrunc = 15.0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>distance from the domain till which periodic images will be considered </p>
+
+</div>
+</div>
+<a id="aff851f165c260fe9e3df0f69d73f3427" name="aff851f165c260fe9e3df0f69d73f3427"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aff851f165c260fe9e3df0f69d73f3427">&#9670;&#160;</a></span>d_quadrupole</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_quadrupole</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7c66612f606ea28c83b6ff8d75bf3339" name="a7c66612f606ea28c83b6ff8d75bf3339"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c66612f606ea28c83b6ff8d75bf3339">&#9670;&#160;</a></span>d_rankCurrentLRD</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_rankCurrentLRD</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad6015c848a8996fb5e284fb25d675ef2" name="ad6015c848a8996fb5e284fb25d675ef2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad6015c848a8996fb5e284fb25d675ef2">&#9670;&#160;</a></span>d_reciprocalLatticeVectors</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_reciprocalLatticeVectors</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a56f4185e8413e1c2726fab5763ef8757" name="a56f4185e8413e1c2726fab5763ef8757"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a56f4185e8413e1c2726fab5763ef8757">&#9670;&#160;</a></span>d_relativeErrorJacInvApproxPrevScfLRD</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_relativeErrorJacInvApproxPrevScfLRD</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a34732b7ecb9dbab907f57583f310ec2e" name="a34732b7ecb9dbab907f57583f310ec2e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a34732b7ecb9dbab907f57583f310ec2e">&#9670;&#160;</a></span>d_residualNormPredicted</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_residualNormPredicted</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a86501ba5295a6b1be83a99eccd548193" name="a86501ba5295a6b1be83a99eccd548193"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a86501ba5295a6b1be83a99eccd548193">&#9670;&#160;</a></span>d_residualPredicted</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_residualPredicted</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5c53e5fec248a696bb1a5ccc90c10cae" name="a5c53e5fec248a696bb1a5ccc90c10cae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5c53e5fec248a696bb1a5ccc90c10cae">&#9670;&#160;</a></span>d_rhoAtomsValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_rhoAtomsValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>for xl-bomd </p>
+
+</div>
+</div>
+<a id="a2fa4d6cc069da6acfd0a696496a53918" name="a2fa4d6cc069da6acfd0a696496a53918"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2fa4d6cc069da6acfd0a696496a53918">&#9670;&#160;</a></span>d_rhoAtomsValuesSeparate</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_rhoAtomsValuesSeparate</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abf9fec77894364989c19acc2cd14bc21" name="abf9fec77894364989c19acc2cd14bc21"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abf9fec77894364989c19acc2cd14bc21">&#9670;&#160;</a></span>d_rhoCore</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_rhoCore</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a64eeb123019a15c8d10e39760d762dcf" name="a64eeb123019a15c8d10e39760d762dcf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a64eeb123019a15c8d10e39760d762dcf">&#9670;&#160;</a></span>d_rhoInNodalValuesRead</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_rhoInNodalValuesRead</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4b9516cd029580c6f503d7249d089ce8" name="a4b9516cd029580c6f503d7249d089ce8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4b9516cd029580c6f503d7249d089ce8">&#9670;&#160;</a></span>d_rhoNodalFieldRefined</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_rhoNodalFieldRefined</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac5a8e1ac17cfd38e8daf2e2ab380caea" name="ac5a8e1ac17cfd38e8daf2e2ab380caea"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac5a8e1ac17cfd38e8daf2e2ab380caea">&#9670;&#160;</a></span>d_rhoOutNodalValuesDistributed</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_rhoOutNodalValuesDistributed</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3f01f3de4f55b62d7440bdde6aeb3778" name="a3f01f3de4f55b62d7440bdde6aeb3778"></a>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_rhoOutNodalValuesSplit</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5ab9a8cada40663f988e242eb630f261" name="a5ab9a8cada40663f988e242eb630f261"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5ab9a8cada40663f988e242eb630f261">&#9670;&#160;</a></span>d_smearedChargeMoments</h2>
+
+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_smearedChargeMoments</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5f0a54d0fa4400d6cca1f884c732f809" name="a5f0a54d0fa4400d6cca1f884c732f809"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5f0a54d0fa4400d6cca1f884c732f809">&#9670;&#160;</a></span>d_smearedChargeMomentsComputed</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_smearedChargeMomentsComputed</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a427a6f75c8d02a93e2b3e75ede67f534" name="a427a6f75c8d02a93e2b3e75ede67f534"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a427a6f75c8d02a93e2b3e75ede67f534">&#9670;&#160;</a></span>d_smearedChargeQuadratureIdElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_smearedChargeQuadratureIdElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af39f672c0162e54c077e279ccb2e7c31" name="af39f672c0162e54c077e279ccb2e7c31"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af39f672c0162e54c077e279ccb2e7c31">&#9670;&#160;</a></span>d_smearedChargeScaling</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_smearedChargeScaling</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>smeared charge normalization scaling for all domain atoms </p>
+
+</div>
+</div>
+<a id="a98eaf644db48bb34b7897affbcd7e51f" name="a98eaf644db48bb34b7897affbcd7e51f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a98eaf644db48bb34b7897affbcd7e51f">&#9670;&#160;</a></span>d_smearedChargeWidthMin</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_smearedChargeWidthMin = 0.4</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>minimum smeared charge width </p>
+
+</div>
+</div>
+<a id="a3b257da36fae465dee7ef7cfeea08834" name="a3b257da36fae465dee7ef7cfeea08834"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3b257da36fae465dee7ef7cfeea08834">&#9670;&#160;</a></span>d_smearedChargeWidths</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_smearedChargeWidths</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>smeared charge widths for all domain atoms </p>
+
+</div>
+</div>
+<a id="aff6000c0ae43ca8326bc61e71262ad82" name="aff6000c0ae43ca8326bc61e71262ad82"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aff6000c0ae43ca8326bc61e71262ad82">&#9670;&#160;</a></span>d_sparsityPatternQuadratureId</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_sparsityPatternQuadratureId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7e2a952bd59645e0c75c99d31e388a3e" name="a7e2a952bd59645e0c75c99d31e388a3e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7e2a952bd59645e0c75c99d31e388a3e">&#9670;&#160;</a></span>d_subspaceIterationSolver</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_subspaceIterationSolver</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>chebyshev subspace iteration solver objects </p>
+
+</div>
+</div>
+<a id="a8067d6ad6d2361a917c0cb84dd713d66" name="a8067d6ad6d2361a917c0cb84dd713d66"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8067d6ad6d2361a917c0cb84dd713d66">&#9670;&#160;</a></span>d_supportPoints</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::types::global_dof_index, dealii::Point&lt;3&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_supportPoints</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a740408eef9713e864efff14d604b3128" name="a740408eef9713e864efff14d604b3128"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a740408eef9713e864efff14d604b3128">&#9670;&#160;</a></span>d_supportPointsEigen</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::types::global_dof_index, dealii::Point&lt;3&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_supportPointsEigen</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5267dfc9b5ad12c014273ebf42e5c340" name="a5267dfc9b5ad12c014273ebf42e5c340"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5267dfc9b5ad12c014273ebf42e5c340">&#9670;&#160;</a></span>d_supportPointsPRefined</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::types::global_dof_index, dealii::Point&lt;3&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_supportPointsPRefined</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad8f2cb515d949051884ff0079a5802f0" name="ad8f2cb515d949051884ff0079a5802f0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad8f2cb515d949051884ff0079a5802f0">&#9670;&#160;</a></span>d_tempEigenVec</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_tempEigenVec</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="adb2d91b0d8e528fc126f2d6f2c6a12bd" name="adb2d91b0d8e528fc126f2d6f2c6a12bd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adb2d91b0d8e528fc126f2d6f2c6a12bd">&#9670;&#160;</a></span>d_tolReached</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_tolReached</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0921a2c3d3ce677b733997410a08d972" name="a0921a2c3d3ce677b733997410a08d972"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0921a2c3d3ce677b733997410a08d972">&#9670;&#160;</a></span>d_upperBoundUnwantedSpectrumValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_upperBoundUnwantedSpectrumValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8504723c176650b7be8930a2373c8a80" name="a8504723c176650b7be8930a2373c8a80"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8504723c176650b7be8930a2373c8a80">&#9670;&#160;</a></span>d_vcontainerVals</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::deque&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_vcontainerVals</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>for low rank jacobian inverse approximation </p>
+
+</div>
+</div>
+<a id="a54206e45b7117b4046043ff9b78abc79" name="a54206e45b7117b4046043ff9b78abc79"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a54206e45b7117b4046043ff9b78abc79">&#9670;&#160;</a></span>d_vselfBinsManager</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_vselfBinsManager</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>vselfBinsManager object </p>
+
+</div>
+</div>
+<a id="add96c634324105cb6147b9bd83d37b82" name="add96c634324105cb6147b9bd83d37b82"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#add96c634324105cb6147b9bd83d37b82">&#9670;&#160;</a></span>d_vselfFieldGateauxDerStrainFDBins</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_vselfFieldGateauxDerStrainFDBins</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Gateaux derivative of vself field with respect to affine strain tensor components using central finite difference. This is used for cell stress computation </p>
+
+</div>
+</div>
+<a id="a000b2f07684508d7d31542780beca10f" name="a000b2f07684508d7d31542780beca10f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a000b2f07684508d7d31542780beca10f">&#9670;&#160;</a></span>d_vSpin0containerVals</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::deque&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_vSpin0containerVals</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aec55133801f74f3e5ea54bc7df5d8b92" name="aec55133801f74f3e5ea54bc7df5d8b92"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aec55133801f74f3e5ea54bc7df5d8b92">&#9670;&#160;</a></span>d_vSpin1containerVals</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::deque&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_vSpin1containerVals</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3a3c6423dbb6a95d239efe7067badf3a" name="a3a3c6423dbb6a95d239efe7067badf3a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3a3c6423dbb6a95d239efe7067badf3a">&#9670;&#160;</a></span>d_wfcInitTruncation</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_wfcInitTruncation = 5.0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>init wfc trunctation radius </p>
+
+</div>
+</div>
+<a id="a53d8f166d0fe89d975a2282c40cab43f" name="a53d8f166d0fe89d975a2282c40cab43f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a53d8f166d0fe89d975a2282c40cab43f">&#9670;&#160;</a></span>dofHandler</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::DoFHandler&lt;3&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::dofHandler</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aff4daedf36758aef9b149c0a6c66c311" name="aff4daedf36758aef9b149c0a6c66c311"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aff4daedf36758aef9b149c0a6c66c311">&#9670;&#160;</a></span>dofHandlerEigen</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::DoFHandler&lt;3&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::dofHandlerEigen</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad190d0def7c316dda3afea1ade0c8440" name="ad190d0def7c316dda3afea1ade0c8440"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad190d0def7c316dda3afea1ade0c8440">&#9670;&#160;</a></span>eigenValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::eigenValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>data storage for Kohn-Sham wavefunctions </p>
+
+</div>
+</div>
+<a id="a2da58a9055e355443671463aa891f564" name="a2da58a9055e355443671463aa891f564"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2da58a9055e355443671463aa891f564">&#9670;&#160;</a></span>eigenValuesRRSplit</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::eigenValuesRRSplit</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Spectrum split higher eigenvalues computed in Rayleigh-Ritz step. </p>
+
+</div>
+</div>
+<a id="af1612ad0f3be5f09edd19c311d77617e" name="af1612ad0f3be5f09edd19c311d77617e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af1612ad0f3be5f09edd19c311d77617e">&#9670;&#160;</a></span>FE</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::FESystem&lt;3&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FE</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>dealii based FE data structres </p>
+
+</div>
+</div>
+<a id="a3e52c6ffc2d315bb8fcad461582f55f4" name="a3e52c6ffc2d315bb8fcad461582f55f4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3e52c6ffc2d315bb8fcad461582f55f4">&#9670;&#160;</a></span>FEEigen</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::FESystem&lt;3&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FEEigen</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aab20dd4296fc3debaaec6d0f088ba797" name="aab20dd4296fc3debaaec6d0f088ba797"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aab20dd4296fc3debaaec6d0f088ba797">&#9670;&#160;</a></span>fermiEnergy</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::fermiEnergy</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>fermi energy </p>
+
+</div>
+</div>
+<a id="a2fd5c513233dad1680783771b979867f" name="a2fd5c513233dad1680783771b979867f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2fd5c513233dad1680783771b979867f">&#9670;&#160;</a></span>fermiEnergyDown</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::fermiEnergyDown</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a25e19340bca90437ab47951337dba59f" name="a25e19340bca90437ab47951337dba59f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a25e19340bca90437ab47951337dba59f">&#9670;&#160;</a></span>fermiEnergyUp</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::fermiEnergyUp</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad91780dc421439e559d181043163c3dc" name="ad91780dc421439e559d181043163c3dc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad91780dc421439e559d181043163c3dc">&#9670;&#160;</a></span>forcePtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1force_class.html">forceClass</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;* <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::forcePtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2d5b00efea0c1b9c8d46f5e8e242ab33" name="a2d5b00efea0c1b9c8d46f5e8e242ab33"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2d5b00efea0c1b9c8d46f5e8e242ab33">&#9670;&#160;</a></span>interBandGroupComm</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::interBandGroupComm</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a63fdb43bc8fe5eaf8dccbf8cf753e0aa" name="a63fdb43bc8fe5eaf8dccbf8cf753e0aa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a63fdb43bc8fe5eaf8dccbf8cf753e0aa">&#9670;&#160;</a></span>interpoolcomm</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::interpoolcomm</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a704fb8d5bc4900a8832a22a097d6d1f7" name="a704fb8d5bc4900a8832a22a097d6d1f7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a704fb8d5bc4900a8832a22a097d6d1f7">&#9670;&#160;</a></span>kPointReducedCoordinates</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::kPointReducedCoordinates</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>k point crystal coordinates </p>
+
+</div>
+</div>
+<a id="a152778073e37c6ded6948149a2dd56c3" name="a152778073e37c6ded6948149a2dd56c3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a152778073e37c6ded6948149a2dd56c3">&#9670;&#160;</a></span>local_dof_indicesImag</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::local_dof_indicesImag</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2d5ef77490be916085f36fc10c1f36ab" name="a2d5ef77490be916085f36fc10c1f36ab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2d5ef77490be916085f36fc10c1f36ab">&#9670;&#160;</a></span>local_dof_indicesReal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::local_dof_indicesReal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a183cb2f48d86dacf52f0ed138d9adf33" name="a183cb2f48d86dacf52f0ed138d9adf33"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a183cb2f48d86dacf52f0ed138d9adf33">&#9670;&#160;</a></span>locally_owned_dofs</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::locally_owned_dofs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a21703693bb727fb5cc30d936686c286b" name="a21703693bb727fb5cc30d936686c286b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a21703693bb727fb5cc30d936686c286b">&#9670;&#160;</a></span>locally_owned_dofsEigen</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::locally_owned_dofsEigen</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae43a01811776419d36056b4532045342" name="ae43a01811776419d36056b4532045342"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae43a01811776419d36056b4532045342">&#9670;&#160;</a></span>locally_relevant_dofs</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::locally_relevant_dofs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae43955efb442c0e0402047876577cad7" name="ae43955efb442c0e0402047876577cad7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae43955efb442c0e0402047876577cad7">&#9670;&#160;</a></span>locally_relevant_dofsEigen</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::locally_relevant_dofsEigen</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6d32d56a35a26d23b1c7af04f76cc174" name="a6d32d56a35a26d23b1c7af04f76cc174"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6d32d56a35a26d23b1c7af04f76cc174">&#9670;&#160;</a></span>localProc_dof_indicesImag</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::localProc_dof_indicesImag</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad81ed2be9a6d53368eba41c3ca4767d9" name="ad81ed2be9a6d53368eba41c3ca4767d9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad81ed2be9a6d53368eba41c3ca4767d9">&#9670;&#160;</a></span>localProc_dof_indicesReal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::localProc_dof_indicesReal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3b57f2cf872b0939f2614b830be83b6e" name="a3b57f2cf872b0939f2614b830be83b6e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3b57f2cf872b0939f2614b830be83b6e">&#9670;&#160;</a></span>lowerBoundKindex</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::lowerBoundKindex = 0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>global k index of lower bound of the local k point set </p>
+
+</div>
+</div>
+<a id="ab1493ef3ad972c851654a8ef640c73f8" name="ab1493ef3ad972c851654a8ef640c73f8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab1493ef3ad972c851654a8ef640c73f8">&#9670;&#160;</a></span>matrix_free_data</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::MatrixFree&lt;3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::matrix_free_data</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a166aa5ba1e66fa8980c615bd4574c459" name="a166aa5ba1e66fa8980c615bd4574c459"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a166aa5ba1e66fa8980c615bd4574c459">&#9670;&#160;</a></span>mpi_communicator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>parallel objects </p>
+
+</div>
+</div>
+<a id="a5d9ce6c007ae91bb3b4426e8afba0b13" name="a5d9ce6c007ae91bb3b4426e8afba0b13"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5d9ce6c007ae91bb3b4426e8afba0b13">&#9670;&#160;</a></span>n_mpi_processes</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::n_mpi_processes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af71ecf376d25fdb65bfa47b974b70426" name="af71ecf376d25fdb65bfa47b974b70426"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af71ecf376d25fdb65bfa47b974b70426">&#9670;&#160;</a></span>numElectrons</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::numElectrons</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>stores required data for Kohn-Sham problem </p>
+
+</div>
+</div>
+<a id="ad647b65f778c1ae924ba84eba0aa512b" name="ad647b65f778c1ae924ba84eba0aa512b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad647b65f778c1ae924ba84eba0aa512b">&#9670;&#160;</a></span>numElectronsDown</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::numElectronsDown</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac46a30a04f7a7056b3b7227367d9d0fb" name="ac46a30a04f7a7056b3b7227367d9d0fb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac46a30a04f7a7056b3b7227367d9d0fb">&#9670;&#160;</a></span>numElectronsUp</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::numElectronsUp</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aae70859e90cbbab668fdba9207ced669" name="aae70859e90cbbab668fdba9207ced669"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aae70859e90cbbab668fdba9207ced669">&#9670;&#160;</a></span>numLevels</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::numLevels</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac735e02b3795d32f1eace4ed332dff19" name="ac735e02b3795d32f1eace4ed332dff19"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac735e02b3795d32f1eace4ed332dff19">&#9670;&#160;</a></span>outerValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::outerValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8c2ca368f54fbdbcfe16fcf2ab02d0c5" name="a8c2ca368f54fbdbcfe16fcf2ab02d0c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8c2ca368f54fbdbcfe16fcf2ab02d0c5">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>device eigenvectors </p>
+<p>parallel message stream </p>
+
+</div>
+</div>
+<a id="aea2892e87aee873c511a8b20e573644a" name="aea2892e87aee873c511a8b20e573644a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aea2892e87aee873c511a8b20e573644a">&#9670;&#160;</a></span>radValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
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+<table class="mlabels">
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+  <td class="mlabels-left">
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+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, alglib::spline1dinterpolant&gt; &gt; &gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::radValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac440fcec5889fbe97a2b7e9e4a823986" name="ac440fcec5889fbe97a2b7e9e4a823986"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac440fcec5889fbe97a2b7e9e4a823986">&#9670;&#160;</a></span>scfConverged</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::scfConverged</td>
+        </tr>
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+<p>@ nscf variables </p>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&gt; <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::selectedDofsHanging</td>
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1symmetry_class.html">symmetryClass</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;* <a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::symmetryPtr</td>
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+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+  <td class="mlabels-left">
+      <table class="memname">
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+<hr/>The documentation for this class was generated from the following file:<ul>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a6cc82f371365551da05d3cfea5687716">atomicMassesFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a56b4fc41868709c7f427299e6d3df482">autoAdaptBaseMeshSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ae5c023b60b3fe965e0ce886091973a31">autoDeviceBlockSizes</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aa4fe36d23263644ac872258927d03e92">bandParalOpt</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ac6e1f8444a5ea78a20a6c517263c502e">betaTol</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a2ba952eaa8a068c93a44e6e525f3cc11">bfgsStepMethod</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a0e385f4f7a1aaf0047d2d0395a52dbd6">cellConstraintType</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a205d2f2fe0f21a6f555c986160888f92">cellOptSolver</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a43f51b3966bed047170a2943183d74da">chebyshevFilterPolyDegreeFirstScfScalingFactor</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#af4bc86c7dd5fd54bcd8d713f0251b52d">chebyshevOrder</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#acb6168d145afa1ba83fe63881eefabf0">chebyshevTolerance</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a267accfb7898b561519dee248a98e9c8">chebyWfcBlockSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a166f01e993b958c7eec268548241d415">check_parameters</a>(const MPI_Comm &amp;mpi_comm_parent) const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a802cf41fa22e01e0ff4f4eec1bb47ea0">computeEnergyEverySCF</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a9262ed79b6bc10ba8c2ab5eaa50f0a71">constraintMagnetization</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a4fde431f4729c4272886c298b22316fc">constraintsParallelCheck</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a1262ce6a105979cc0cb8d8fcf1cdf99b">coordinatesFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#af5dd7944084dcb7ef2b61f22ca6e2fb4">coordinatesGaussianDispFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a24feae6c0b4d8ed6233d67a2b54c72ed">createConstraintsFromSerialDofhandler</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ac1eda09954750e2a6e4b60f203ab4039">dc_d3ATM</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a1a3c70a292cf7da3952a5618ad9b9301">dc_d3cutoff2</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a697d5794a313cab20190eaa57c469a97">dc_d3cutoff3</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ac8a378332dc47af5c0f052d40e8b0093">dc_d3cutoffCN</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#af27e7bb0146d8defa59a8f15bd6d8458">dc_d3dampingtype</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a35ef6998bf791b9627d413e04ce90792">dc_d4MBD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a899485928aa6aa92b1b06ac6165e8477">dc_dampingParameterFilename</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aa2ef4a8a131534f030f9f682c1bb6dd2">dc_dispersioncorrectiontype</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ad494b26cce36ae31ed9880be1e7b39f7">deviceFineGrainedTimings</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a649ae12e0807df03af06561d13e9a27a">dftParameters</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a0e3ed166bc1a90db714915f34a575d75">diracDeltaKernelScalingConstant</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a9947ddb5e69ad0c7d2cafdc81a3c22cd">domainBoundingVectorsFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#af258937427b4d8fca5cd838cef583796">estimateJacCondNoFinalSCFIter</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a9d859d8c839358fb6c5f22d0efc76a48">extrapolateDensity</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a898b8a65b5805df9cb48f8e5e7be551b">finiteElementPolynomialOrder</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a05d9c7e145ab7ff223b48e0d70ef7f37">finiteElementPolynomialOrderElectrostatics</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a07731afe186b8b443cb8d0da82405fca">floatingNuclearCharges</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a1ada5303b4fd3c21f697826062e9050e">forceRelaxTol</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a1960b6a1e3c485d25abe340c31989553">gaussianConstantForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a6c5b28f50bf563cd4ef5197bda503d12">gaussianOrderForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ac9302095e3a347e3e62550f7a63b02df">gaussianOrderMoveMeshToAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a8edabe09740d03d7368e5a7731bc2539">highestStateOfInterestForChebFiltering</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a14122952a8edbc41b5adaa1830a5b45f">innerAtomBallRadius</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a71824922b64eb0c464ef2080c8b1781f">ionOptSolver</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ab3ad2a383b92fc7d4c89556e7bdbcbac">ionRelaxFlagsFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a47001959cd3860328119ab9ec2966e2d">isBOMD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ab1e0f6fd150f730c6306c0ef684676a0">isCellStress</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a8658bb75527cb70972751020e2d12184">isIonForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aa2d71539a32d57c06c169ad1c342da25">isPseudopotential</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a8dc7728b4ef32505043df4630b6e54e3">keepScratchFolder</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a400f51776bf99376ff4b38f1c5d526f9">kerkerParameter</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#abd346febbdb6ff2aff7235feaaf261b3">kPointDataFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ab1cf39e9ce04478d5b637b5010ed4944">lbfgsNumPastSteps</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a8acf68f17d1766b507161475cc672fd8">loadRhoData</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a6448c676ac51d1a8525f216d9ff9e76a">maxCellUpdateStep</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a645816312e33f264f3871741995ee87f">maxIonUpdateStep</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a90c1b53f11be5b2e7382778a030d271b">maxJacobianRatioFactorForMD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ada27a2576c3d82e1b00538821ef74203">maxLinearSolverIterations</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#af51b1073e94542b1c85231f384be6142">maxLinearSolverIterationsHelmholtz</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a731348021334d1c0b21f27343d3e0acd">maxLineSearchIterCGPRP</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a0f3f1ee3a008530b268de7b0ac8d99c7">maxOptIter</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aa94cca27de7a4ccfbc9630ecd5093b48">maxStaggeredCycles</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a754eabf05f3b6b41ee234081e53e3f1c">MaxWallTime</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ac47f9ddfcb70b3a3ab7938d176473bb9">MDTrack</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ad272e2d7f0df3103096ef39612ad8c6e">memOptMode</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a6b8cc0d451f3844f704e008f74ed93fb">meshAdaption</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a597581e8dac9ea69f7a5ddbc9deaf476">meshSizeInnerBall</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#af85678dbe1ce046b64a1a1e6a396d680">meshSizeOuterDomain</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a0ce81552be8483b510660ee587031991">numCoreWfcRR</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a3819cddd01c3064106f811c13cecd2c6">offsetFlagX</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a84bc480b8838d8570cc6d96cba28c3e2">outerAtomBallRadius</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a63b367f44db2c5ea013f5305b399528a">overlapComputeCommunCheby</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ad2c123d6b835c6f891773455f2e58890">parse_parameters</a>(const std::string &amp;parameter_file, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const std::string mode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool _useDevice=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a2c140828677fda45b0b7f5d5fc084279">periodicY</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aac98da4a3110ae8cb5d1d1db258f0764">periodicZ</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a9423331ee0aebf60200c0c4225075535">pinnedNodeForPBC</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a881c0723e5092869f59c9c2285a3e799">poissonGPU</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a1f64a5581f6d416bfeb10c0c21b8cb44">pseudoPotentialFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a0ca8da48b8bdd3ae7658d405acc14f49">pseudoTestsFlag</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a592ceb4c131074c5c053e96b5c942f97">pspCutoffImageCharges</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a61aeeaf83366820db300f6ba0e6b4a1b">radiusAtomBall</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a4b82897e3c35617887a47d22becd7f98">readWfcForPdosPspFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a513bf52c61ae46bd22ae9b4472dc09f4">reproducible_output</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aaac8ec0693f2589d2ac09c5833f1545f">restaFermiWavevector</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a718dcc9b1c7852e42a4208720b7882a7">restartFolder</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a332d14ebec3bf0c268cad02086407627">restartSpinFromNoSpin</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aa3be2853a108846598e897e7a07dbe42">restaScreeningLength</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ad5c5310cc43c2b02b00875f54bc95a46">restrictToOnePass</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a49a2478c31af6ed725e925ef5f83037b">reuseDensityGeoOpt</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a3d580e11010c8b30bf2a97b9b237af63">reuseLanczosUpperBoundFromFirstCall</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a9419961b863a64dcfdc2ca48791a8499">reuseWfcGeoOpt</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a23a0e981382ae02fbc3d9290fe5bde9f">saveRhoData</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a1d568905b0fb58c9d29b92a2ebb0d8e9">scalapackBlockSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a69e15d4de72201067bd32709068c1aba">scalapackParalProcs</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a8d70f5af96eea70b8559b10833efeac0">selfConsistentSolverTolerance</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a4eb986c625ed4f9d706634d028ae4812">setAutoParameters</a>(const MPI_Comm &amp;mpi_comm_parent)</td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a3bbb1aa3d2d952a4ef0b04dcd010fbfd">singlePrecLRD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a24a908b53cd2c5c793bafeafad111060">smearedNuclearCharges</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a91f881759a11ff4b08d2c9bc4ef41102">solverMode</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aa590e5f13af6576a1dd8324bf12233f5">spectrumSplitStartingScfIter</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a60ed5604832e2f14e17b65b9c26e501d">spinMixingEnhancementFactor</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a6cb31b5acd2a52f5445850d0bfb4fa7f">spinPolarized</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a50bdd409e495e8e88d03eea25a24f1ca">start_magnetization</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#afa14d903aa8597cc3c37682db1d2703b">startingNormLRDLargeDamping</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a0efb0fc7288c93d2ec21257eedaebe09">startingTempBOMD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a7f3eb4176f12016b5b03f9e10da961ac">startingWFCType</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a21f6d95865a474ee1877d0ffe6bb5607">stressRelaxTol</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a5e290b67a03d5243ba31d215be254e4c">subspaceRotDofsBlockSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ae22f7484bbfe9eff7d43ffe7958606cb">tempControllerTypeBOMD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a5a023d54f4b97002a7c777509cc460c1">thermostatTimeConstantBOMD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ad892483cedcc119fae135e785869beb0">timeReversal</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a606916170785aa3470a84322100be401">timeStepBOMD</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ad848edfd3de5ed1e1890565fd2d79663">toleranceKinetic</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a6bf721c3fe4e6bcfad460e6eabd99cfe">topfrac</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#af0da06ffc63762055c41b44342424622">TotalImages</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a7cc2b83e99ac1faecfa02ce8bea846ff">TVal</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a341353c0f29e842541c36d37736bfbcb">useDCCL</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#abafa118ebce2caee310f26902b548a83">useDensityMatrixPerturbationRankUpdates</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#abedadd43c574cee4d2a731659ecd1b8d">useDevice</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a0a584f99f20df9cd76aeb2b718652bcd">useDeviceDirectAllReduce</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a7f58747474f485c64f6793550b0ddcb3">useELPA</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ad91b4178dfc161875564aff8d47a2b9b">useELPADeviceKernel</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#adb98f25931bbaf8de75083dc2e6f7b33">useFlatTopGenerator</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aa36dcdd671fb3cf8b09c088cc74fa65c">useMeshSizesFromAtomsFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aaf58230e59c5d155c0a4d841e768f44c">useMixedPrecCGS_O</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#aea8caf1c9c7ede3402edd1ee12ad1436">useMixedPrecCGS_SR</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a4709454ee314715801c9abe2def8a908">useMixedPrecCheby</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ac12986180a7830b5cc1d21644c0cd571">useMixedPrecCommunOnlyXTHXCGSO</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#adaa5ba04d6ae96ab175927b1eb46c60f">useMixedPrecSubspaceRotRR</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a87b8f0d35e69e5bb6d332015b2b2957f">useMixedPrecXTHXSpectrumSplit</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a16e64002ad1c6a69535013f37d5a0a15">usePreconditioner</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a48ba12508568fe9092b7f7d00951e909">useSubspaceProjectedSHEPGPU</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a87d3c90c6a7deaec4e6a21e2bcfb2d03">useSymm</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a4d830662ad7a66be172a0a7ea1aaf87e">useTF32Device</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ac51c7e1ce7b785fcf261f89928c03162">verbosity</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a28b2f9d1a812653fb910c48541270902">vselfGPU</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a5a10ed5eb0e0459582765f71b60a8754">wfcBlockSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a8152a9ea257c85fcfc108cd05403eb54">writeBandsFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#afb5c7bf291da1511e7c78a877a14bf4c">writeDensityQuadData</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a9dd1b3d5cdf5735f88d0f197e952af6d">writeDensitySolutionFields</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a1cf5c739efa2668b8d1a2805b028e01b">writeDosFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ab9aa148f1f1052e7bc7583363296d8ce">writeLdosFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a53245e5390e98162efec089c9e1f2ea5">writeLocalizationLengths</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a19ce296acdd83e90d39fad7b1d652416">writePdosFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a9ede5a4bc015130016910db984c04776">writeStructreEnergyForcesFileForPostProcess</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#afcb13680c1238192eeb7684321b44770">writeWfcSolutionFields</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#ae31688817ffb5b5dfb9ff5baa6587af7">xc_id</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a7ffcfa3038392ef5168156e6dfa6fdde">xlbomdKernelRankUpdateFDParameter</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html#a30514c087d6cdbaf769caeb4021d5e58">xlbomdRestartChebyTol</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
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+<a href="classdftfe_1_1dft_parameters-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::dftParameters Class Reference</div></div>
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+<p>Namespace which declares the input parameters and the functions to parse them from the input parameter file.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a649ae12e0807df03af06561d13e9a27a" id="r_a649ae12e0807df03af06561d13e9a27a"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a649ae12e0807df03af06561d13e9a27a">dftParameters</a> ()</td></tr>
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+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Namespace which declares the input parameters and the functions to parse them from the input parameter file. </p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri, Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#a649ae12e0807df03af06561d13e9a27a">&#9670;&#160;</a></span>dftParameters()</h2>
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+          <td>(</td>
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+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a166f01e993b958c7eec268548241d415">&#9670;&#160;</a></span>check_parameters()</h2>
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+          <td>(</td>
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+          <td> const</td>
+        </tr>
+      </table>
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+</div>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftParameters::parse_parameters </td>
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+        </tr>
+        <tr>
+          <td class="paramkey"></td>
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+        </tr>
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+<p>Parse parameters. </p>
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+<p>Set automated choices for parameters </p>
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+
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftParameters::xlbomdKernelRankUpdateFDParameter</td>
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+</div><div class="memdoc">
+
+</div>
+</div>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftParameters::xlbomdRestartChebyTol</td>
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+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a></li>
+</ul>
+</div><!-- contents -->
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::CompositeData::getCharArray </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>data</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a1e2a2262c38e84d7315a8029e0d30bd8">dftfe::dftUtils::QuadDataCompositeWrite</a>.</p>
+
+</div>
+</div>
+<a id="ab637524ec4fa72ee7fd108069ac48f71" name="ab637524ec4fa72ee7fd108069ac48f71"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab637524ec4fa72ee7fd108069ac48f71">&#9670;&#160;</a></span>getMPIDataType()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::CompositeData::getMPIDataType </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a> *</td>          <td class="paramname"><span class="paramname"><em>mpi_datatype</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a3b4dfe355e570925189815808c225a16">dftfe::dftUtils::QuadDataCompositeWrite</a>.</p>
+
+</div>
+</div>
+<a id="a9a498eb8ee84ea740302d8953d1103b0" name="a9a498eb8ee84ea740302d8953d1103b0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9a498eb8ee84ea740302d8953d1103b0">&#9670;&#160;</a></span>getNumberCharsPerCompositeData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::dftUtils::CompositeData::getNumberCharsPerCompositeData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#aedc374ba0b3d26525dd56aa28a99cacc">dftfe::dftUtils::QuadDataCompositeWrite</a>.</p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_composite_data_8h_source.html">CompositeData.h</a></li>
+</ul>
+</div><!-- contents -->
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+  <div class="headertitle"><div class="title">dftfe::dftUtils::MPIWriteOnFile Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
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+<p><code>#include &lt;<a class="el" href="_m_p_i_write_on_file_8h_source.html">MPIWriteOnFile.h</a>&gt;</code></p>
+<table class="memberdecls">
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+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em>, </span></td>
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+<p><code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code></p>
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+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>A class to split the given communicator into a number of pools </p>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#a3c9a67abe1e1a8310cad03f46b4af4bd">&#9670;&#160;</a></span>get_interpool_comm()</h2>
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+<p>get the communicator across the processor groups </p>
+
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+<h2 class="memtitle"><span class="permalink"><a href="#a16e43d70ad01abc5d84180e2d404da38">&#9670;&#160;</a></span>get_intrapool_comm()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; dftfe::dftUtils::Pool::get_intrapool_comm </td>
+          <td>(</td>
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+<p>get the communicator associated with processor group </p>
+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a76a35fe0aab1b1f3f12ad90ffb399495">&#9670;&#160;</a></span>interpoolcomm</h2>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1dft_utils.html">dftUtils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html">QuadDataCompositeWrite</a></li>  </ul>
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+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::dftUtils::QuadDataCompositeWrite Member List</div></div>
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+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html">dftfe::dftUtils::QuadDataCompositeWrite</a>, including all inherited members.</p>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a2f53e0f552908bb27ece4b68d9a765e1" id="r_a2f53e0f552908bb27ece4b68d9a765e1"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2f53e0f552908bb27ece4b68d9a765e1">d_charspernum</a></td></tr>
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+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#a706fe0ad27eec6e077ce483cf8b9f40b">&#9670;&#160;</a></span>QuadDataCompositeWrite()</h2>
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+<div class="memitem">
+<div class="memproto">
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+          <td class="memname">dftfe::dftUtils::QuadDataCompositeWrite::QuadDataCompositeWrite </td>
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+</div><div class="memdoc">
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+</div>
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+<h2 class="groupheader">Member Function Documentation</h2>
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+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
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+      <table class="memname">
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+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
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+<p>Implements <a class="el" href="classdftfe_1_1dft_utils_1_1_composite_data.html#a1702165bc6bd0098bab2034e88cba916">dftfe::dftUtils::CompositeData</a>.</p>
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+<h2 class="memtitle"><span class="permalink"><a href="#a3b4dfe355e570925189815808c225a16">&#9670;&#160;</a></span>getMPIDataType()</h2>
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+<div class="memitem">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::QuadDataCompositeWrite::getMPIDataType </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a> *</td>          <td class="paramname"><span class="paramname"><em>mpi_datatype</em></span></td><td>)</td>
+          <td></td>
+        </tr>
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+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
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+<p>Implements <a class="el" href="classdftfe_1_1dft_utils_1_1_composite_data.html#ab637524ec4fa72ee7fd108069ac48f71">dftfe::dftUtils::CompositeData</a>.</p>
+
+</div>
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+<a id="aedc374ba0b3d26525dd56aa28a99cacc" name="aedc374ba0b3d26525dd56aa28a99cacc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aedc374ba0b3d26525dd56aa28a99cacc">&#9670;&#160;</a></span>getNumberCharsPerCompositeData()</h2>
+
+<div class="memitem">
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+      <table class="memname">
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+          <td>(</td>
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+  <td class="mlabels-right">
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+<p>Implements <a class="el" href="classdftfe_1_1dft_utils_1_1_composite_data.html#a9a498eb8ee84ea740302d8953d1103b0">dftfe::dftUtils::CompositeData</a>.</p>
+
+</div>
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+<h2 class="groupheader">Member Data Documentation</h2>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<div id="nav-path" class="navpath">
+  <ul>
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+</div>
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+  <div class="headertitle"><div class="title">dftfe::dftUtils::constraintMatrixInfo Member List</div></div>
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+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a>, including all inherited members.</p>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ab0064a774fc33fea62956386123f8579">constraintMatrixInfo</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></td><td class="entry"></td></tr>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a162db453c7274789b45dfb768f8f69c5">d_columnIdsLocal</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ad8b867d66792fb8983d22c48833e7f9e">d_columnValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#af84f162f7e533fa1220d17882fd983f0">distribute</a>(distributedCPUMultiVec&lt; T &gt; &amp;fieldVector) const</td><td class="entry"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></td><td class="entry"></td></tr>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1dft_utils.html">dftUtils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">constraintMatrixInfo</a></li>  </ul>
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+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::dftUtils::constraintMatrixInfo Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Overloads dealii's distribute and distribute_local_to_global functions associated with constraints class. Stores the dealii's constraint matrix data into STL vectors for faster memory access costs.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="constraint_matrix_info_8h_source.html">constraintMatrixInfo.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ab0064a774fc33fea62956386123f8579" id="r_ab0064a774fc33fea62956386123f8579"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab0064a774fc33fea62956386123f8579">constraintMatrixInfo</a> ()</td></tr>
+<tr class="separator:ab0064a774fc33fea62956386123f8579"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afd96470c437cb192b72b41ffe423835d" id="r_afd96470c437cb192b72b41ffe423835d"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#afd96470c437cb192b72b41ffe423835d">~constraintMatrixInfo</a> ()</td></tr>
+<tr class="separator:afd96470c437cb192b72b41ffe423835d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9db89413f0cdaa5d656a498f001f2dff" id="r_a9db89413f0cdaa5d656a498f001f2dff"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9db89413f0cdaa5d656a498f001f2dff">initialize</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Utilities::MPI::Partitioner &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrixData</a>)</td></tr>
+<tr class="memdesc:a9db89413f0cdaa5d656a498f001f2dff"><td class="mdescLeft">&#160;</td><td class="mdescRight">convert a given constraintMatrix to simple arrays (STL) for fast access  <br /></td></tr>
+<tr class="separator:a9db89413f0cdaa5d656a498f001f2dff"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aae5b940241c022ac24e9c546a91f8cec" id="r_aae5b940241c022ac24e9c546a91f8cec"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aae5b940241c022ac24e9c546a91f8cec">distribute</a> (<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:aae5b940241c022ac24e9c546a91f8cec"><td class="mdescLeft">&#160;</td><td class="mdescRight">overloaded dealii internal function "distribute" which sets the slave node field values from master nodes  <br /></td></tr>
+<tr class="separator:aae5b940241c022ac24e9c546a91f8cec"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa8163dcab4764a016cc44fc2cecab0f5" id="r_aa8163dcab4764a016cc44fc2cecab0f5"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </td></tr>
+<tr class="memitem:aa8163dcab4764a016cc44fc2cecab0f5"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#aa8163dcab4764a016cc44fc2cecab0f5">distribute</a> (<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:aa8163dcab4764a016cc44fc2cecab0f5"><td class="mdescLeft">&#160;</td><td class="mdescRight">overloaded dealii internal function distribute for flattened dealii array which sets the slave node field values from master nodes  <br /></td></tr>
+<tr class="separator:aa8163dcab4764a016cc44fc2cecab0f5"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:af84f162f7e533fa1220d17882fd983f0"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#af84f162f7e533fa1220d17882fd983f0">distribute</a> (<a class="el" href="namespacedftfe.html#abf19fe9839b2896078b0f9991efa69a4">distributedCPUMultiVec</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:af84f162f7e533fa1220d17882fd983f0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a95f1b2fadecdf98b4e283e0c770ab083" id="r_a95f1b2fadecdf98b4e283e0c770ab083"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </td></tr>
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+<tr class="memdesc:a95f1b2fadecdf98b4e283e0c770ab083"><td class="mdescLeft">&#160;</td><td class="mdescRight">transfers the contributions of slave nodes to master nodes using the constraint equation slave nodes are the nodes which are to the right of the constraint equation and master nodes are the nodes which are left of the constraint equation.  <br /></td></tr>
+<tr class="separator:a95f1b2fadecdf98b4e283e0c770ab083"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab3d5fb04ba78076f35d0df66a52ece46" id="r_ab3d5fb04ba78076f35d0df66a52ece46"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </td></tr>
+<tr class="memitem:ab3d5fb04ba78076f35d0df66a52ece46"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#ab3d5fb04ba78076f35d0df66a52ece46">distribute_slave_to_master</a> (<a class="el" href="namespacedftfe.html#abf19fe9839b2896078b0f9991efa69a4">distributedCPUMultiVec</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:ab3d5fb04ba78076f35d0df66a52ece46"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9579996fae6fb8e87005adb0435e5e3e" id="r_a9579996fae6fb8e87005adb0435e5e3e"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9579996fae6fb8e87005adb0435e5e3e">initializeScaledConstraints</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">invSqrtMassVec</a>)</td></tr>
+<tr class="memdesc:a9579996fae6fb8e87005adb0435e5e3e"><td class="mdescLeft">&#160;</td><td class="mdescRight">Scales the constraints with the inverse diagonal mass matrix so that the scaling of the vector can be done at the cell level.  <br /></td></tr>
+<tr class="separator:a9579996fae6fb8e87005adb0435e5e3e"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:ae99ae4a0f73af19662477b3d9fd42766"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a857dd4a4d359b78e4a9ad64443bfa024" id="r_a857dd4a4d359b78e4a9ad64443bfa024"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </td></tr>
+<tr class="memitem:a857dd4a4d359b78e4a9ad64443bfa024"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a857dd4a4d359b78e4a9ad64443bfa024">set_zero</a> (<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a857dd4a4d359b78e4a9ad64443bfa024"><td class="mdescLeft">&#160;</td><td class="mdescRight">sets field values at constrained nodes to be zero  <br /></td></tr>
+<tr class="separator:a857dd4a4d359b78e4a9ad64443bfa024"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:a618f6a084061f21f792c4dc764d73a2d"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a618f6a084061f21f792c4dc764d73a2d">set_zero</a> (<a class="el" href="namespacedftfe.html#abf19fe9839b2896078b0f9991efa69a4">distributedCPUMultiVec</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a618f6a084061f21f792c4dc764d73a2d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1abbc8b2e08f82ce118afce518629a62" id="r_a1abbc8b2e08f82ce118afce518629a62"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1abbc8b2e08f82ce118afce518629a62">clear</a> ()</td></tr>
+<tr class="separator:a1abbc8b2e08f82ce118afce518629a62"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a1b0ccb6b3e6398e82d13c39455318508" id="r_a1b0ccb6b3e6398e82d13c39455318508"><td class="memItemLeft" align="right" valign="top">std::vector&lt; dealii::types::global_dof_index &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1b0ccb6b3e6398e82d13c39455318508">d_rowIdsGlobal</a></td></tr>
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+<tr class="separator:ac3d1ba5f64e850c14c2727c1d99fe7e7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Overloads dealii's distribute and distribute_local_to_global functions associated with constraints class. Stores the dealii's constraint matrix data into STL vectors for faster memory access costs. </p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ab0064a774fc33fea62956386123f8579" name="ab0064a774fc33fea62956386123f8579"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab0064a774fc33fea62956386123f8579">&#9670;&#160;</a></span>constraintMatrixInfo()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dftUtils::constraintMatrixInfo::constraintMatrixInfo </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>class constructor </p>
+
+</div>
+</div>
+<a id="afd96470c437cb192b72b41ffe423835d" name="afd96470c437cb192b72b41ffe423835d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afd96470c437cb192b72b41ffe423835d">&#9670;&#160;</a></span>~constraintMatrixInfo()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dftUtils::constraintMatrixInfo::~constraintMatrixInfo </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>class destructor </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a1abbc8b2e08f82ce118afce518629a62" name="a1abbc8b2e08f82ce118afce518629a62"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1abbc8b2e08f82ce118afce518629a62">&#9670;&#160;</a></span>clear()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::clear </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>clear data members </p>
+
+</div>
+</div>
+<a id="af84f162f7e533fa1220d17882fd983f0" name="af84f162f7e533fa1220d17882fd983f0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af84f162f7e533fa1220d17882fd983f0">&#9670;&#160;</a></span>distribute() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::distribute </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#abf19fe9839b2896078b0f9991efa69a4">distributedCPUMultiVec</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fieldVector</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aae5b940241c022ac24e9c546a91f8cec" name="aae5b940241c022ac24e9c546a91f8cec"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aae5b940241c022ac24e9c546a91f8cec">&#9670;&#160;</a></span>distribute() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::distribute </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fieldVector</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>overloaded dealii internal function "distribute" which sets the slave node field values from master nodes </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">fieldVector</td><td>parallel dealii vector </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aa8163dcab4764a016cc44fc2cecab0f5" name="aa8163dcab4764a016cc44fc2cecab0f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa8163dcab4764a016cc44fc2cecab0f5">&#9670;&#160;</a></span>distribute() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::distribute </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fieldVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>overloaded dealii internal function distribute for flattened dealii array which sets the slave node field values from master nodes </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">blockSize</td><td>number of components for a given node </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ab3d5fb04ba78076f35d0df66a52ece46" name="ab3d5fb04ba78076f35d0df66a52ece46"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab3d5fb04ba78076f35d0df66a52ece46">&#9670;&#160;</a></span>distribute_slave_to_master() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::distribute_slave_to_master </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#abf19fe9839b2896078b0f9991efa69a4">distributedCPUMultiVec</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fieldVector</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a95f1b2fadecdf98b4e283e0c770ab083" name="a95f1b2fadecdf98b4e283e0c770ab083"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a95f1b2fadecdf98b4e283e0c770ab083">&#9670;&#160;</a></span>distribute_slave_to_master() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::distribute_slave_to_master </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fieldVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>transfers the contributions of slave nodes to master nodes using the constraint equation slave nodes are the nodes which are to the right of the constraint equation and master nodes are the nodes which are left of the constraint equation. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">fieldVector</td><td>parallel dealii vector which is the result of matrix-vector product(vmult) withot taking care of constraints </td></tr>
+    <tr><td class="paramname">blockSize</td><td>number of components for a given node </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a9db89413f0cdaa5d656a498f001f2dff" name="a9db89413f0cdaa5d656a498f001f2dff"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9db89413f0cdaa5d656a498f001f2dff">&#9670;&#160;</a></span>initialize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::initialize </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Utilities::MPI::Partitioner &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>partitioner</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrixData</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>convert a given constraintMatrix to simple arrays (STL) for fast access </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">partitioner</td><td>associated with the dealii vector </td></tr>
+    <tr><td class="paramname">constraintMatrixData</td><td>dealii constraint matrix from which the data is extracted </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ae99ae4a0f73af19662477b3d9fd42766" name="ae99ae4a0f73af19662477b3d9fd42766"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae99ae4a0f73af19662477b3d9fd42766">&#9670;&#160;</a></span>initializeScaledConstraints() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::initializeScaledConstraints </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>invSqrtMassVec</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9579996fae6fb8e87005adb0435e5e3e" name="a9579996fae6fb8e87005adb0435e5e3e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9579996fae6fb8e87005adb0435e5e3e">&#9670;&#160;</a></span>initializeScaledConstraints() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::initializeScaledConstraints </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>invSqrtMassVec</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Scales the constraints with the inverse diagonal mass matrix so that the scaling of the vector can be done at the cell level. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">invSqrtMassVec</td><td>the inverse diagonal mass matrix </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a618f6a084061f21f792c4dc764d73a2d" name="a618f6a084061f21f792c4dc764d73a2d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a618f6a084061f21f792c4dc764d73a2d">&#9670;&#160;</a></span>set_zero() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::set_zero </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#abf19fe9839b2896078b0f9991efa69a4">distributedCPUMultiVec</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fieldVector</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a857dd4a4d359b78e4a9ad64443bfa024" name="a857dd4a4d359b78e4a9ad64443bfa024"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a857dd4a4d359b78e4a9ad64443bfa024">&#9670;&#160;</a></span>set_zero() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::constraintMatrixInfo::set_zero </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>fieldVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>sets field values at constrained nodes to be zero </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">fieldVector</td><td>parallel dealii vector with fields stored in a flattened format </td></tr>
+    <tr><td class="paramname">blockSize</td><td>number of field components for a given node </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a5ac9a307f90e86c9bc4bcf1b5d8b8fbb" name="a5ac9a307f90e86c9bc4bcf1b5d8b8fbb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5ac9a307f90e86c9bc4bcf1b5d8b8fbb">&#9670;&#160;</a></span>d_columnIdsGlobal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; dftfe::dftUtils::constraintMatrixInfo::d_columnIdsGlobal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a162db453c7274789b45dfb768f8f69c5" name="a162db453c7274789b45dfb768f8f69c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a162db453c7274789b45dfb768f8f69c5">&#9670;&#160;</a></span>d_columnIdsLocal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; dftfe::dftUtils::constraintMatrixInfo::d_columnIdsLocal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad8b867d66792fb8983d22c48833e7f9e" name="ad8b867d66792fb8983d22c48833e7f9e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad8b867d66792fb8983d22c48833e7f9e">&#9670;&#160;</a></span>d_columnValues</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::dftUtils::constraintMatrixInfo::d_columnValues</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa6b6125cf2d8df946e76f9253d8b4b4e" name="aa6b6125cf2d8df946e76f9253d8b4b4e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa6b6125cf2d8df946e76f9253d8b4b4e">&#9670;&#160;</a></span>d_inhomogenities</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::dftUtils::constraintMatrixInfo::d_inhomogenities</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac3d1ba5f64e850c14c2727c1d99fe7e7" name="ac3d1ba5f64e850c14c2727c1d99fe7e7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac3d1ba5f64e850c14c2727c1d99fe7e7">&#9670;&#160;</a></span>d_localIndexMapUnflattenedToFlattened</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; dftfe::dftUtils::constraintMatrixInfo::d_localIndexMapUnflattenedToFlattened</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1b0ccb6b3e6398e82d13c39455318508" name="a1b0ccb6b3e6398e82d13c39455318508"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1b0ccb6b3e6398e82d13c39455318508">&#9670;&#160;</a></span>d_rowIdsGlobal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; dftfe::dftUtils::constraintMatrixInfo::d_rowIdsGlobal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a21c370cf151fda92c53ba6884a67248a" name="a21c370cf151fda92c53ba6884a67248a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a21c370cf151fda92c53ba6884a67248a">&#9670;&#160;</a></span>d_rowIdsLocal</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; dftfe::dftUtils::constraintMatrixInfo::d_rowIdsLocal</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8641c32deae9ff7bcf3231b5463366f5" name="a8641c32deae9ff7bcf3231b5463366f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8641c32deae9ff7bcf3231b5463366f5">&#9670;&#160;</a></span>d_rowSizes</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::types::global_dof_index&gt; dftfe::dftUtils::constraintMatrixInfo::d_rowSizes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="constraint_matrix_info_8h_source.html">constraintMatrixInfo.h</a></li>
+</ul>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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+</html>
diff --git a/classdftfe_1_1dftfe_wrapper-members.html b/classdftfe_1_1dftfe_wrapper-members.html
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfeWrapper</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::dftfeWrapper Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#af7953d12570966cd8c714ca100d6b220">clear</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#aeecf15844b4e6fc0005f8a5ba321a1da">computeDFTFreeEnergy</a>(const bool computeIonForces=true, const bool computeCellStress=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#ad188c1077830a41b10b6c94d5a43f8e1">computeStress</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a810e943c0e3d9766360ad06e9b1d2d3a">createScratchFolder</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#acfe9bd2d593a1dd8b0641a589a204eac">d_dftfeBasePtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#abe5abb0c86996fafaf648e44e0c6cb9d">d_dftfeParamsPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#af16d96e8b2ed6fef3a74c3ae8efe8fe5">d_isDeviceToMPITaskBindingSetInternally</a></td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#ae78abac49d454592d4c731a5089d523a">d_mpi_comm_parent</a></td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#aad256b7ea420fb1d1514ca407ea2650b">d_scratchFolderName</a></td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#ab0c58280c0480e66037638ffc2d51986">deformCell</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; deformationGradient)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a6f5e5a2f056a41b18ddffbd7de0a7483">dftfeWrapper</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a9d5fd78c228751bf5e1fc819fda4b5b5">dftfeWrapper</a>(const std::string parameter_file, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool useDevice=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a3af7188c8d2626b13e3692e47fb6032d">dftfeWrapper</a>(const std::string parameter_file, const std::string restartCoordsFile, const std::string restartDomainVectorsFile, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool useDevice=false, const bool isScfRestart=true)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#aa13ae8595df02e6cd38ea572ea7f6993">dftfeWrapper</a>(const MPI_Comm &amp;mpi_comm_parent, const bool useDevice, const std::vector&lt; std::vector&lt; double &gt; &gt; atomicPositionsCart, const std::vector&lt; unsigned int &gt; atomicNumbers, const std::vector&lt; std::vector&lt; double &gt; &gt; cell, const std::vector&lt; bool &gt; pbc, const std::vector&lt; unsigned int &gt; mpGrid=std::vector&lt; unsigned int &gt;{1, 1, 1}, const std::vector&lt; bool &gt; mpGridShift=std::vector&lt; bool &gt;{false, false, false}, const bool spinPolarizedDFT=false, const double startMagnetization=0.0, const double fermiDiracSmearingTemp=500.0, const unsigned int npkpt=0, const double meshSize=0.8, const double scfMixingParameter=0.2, const int verbosity=-1, const bool setDeviceToMPITaskBindingInternally=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a4bb128c03ef09e1b4bd1a3dca2e9b8b2">getAtomicNumbers</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#ad8882d3dc76b1b34893500c44a7d9a70">getAtomPositionsCart</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a043df110bc86ac36e0a6dd6e3eb65f83">getAtomPositionsFrac</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#ad3f6b5d56090f30005da6b13951f1fa1">getCell</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a405a6bc429fb96ab5c5f86b3ec70fb57">getCellStress</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a540e44c8269a2cd921817030c8e05c7f">getDftfeBasePtr</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#ab963656ed167b1b3f2b2cfe934108beb">getDFTFreeEnergy</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#ae7c9171fef582de5f07cb28fe58e5740">getElectronicEntropicEnergy</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#aba23244f85c7a6cd6371a473729e041b">getForcesAtoms</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a57374f5f734264a67d2f3c9241f715ec">getPBC</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a73025873e24f3c62dc566dee33556d31">getValenceElectronNumbers</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a6edc85d8ba059cb72698758d952444c9">globalHandlesFinalize</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a2eb91eab3aca3e592ce3fb8e53d01ac0">globalHandlesInitialize</a>(const MPI_Comm &amp;mpi_comm_world)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a286748c16a6b353aaf2cd30196a370c0">initialize</a>(const bool setDeviceToMPITaskBindingInternally, const bool useDevice)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a223674f555fdac2a0575a997bec81a62">reinit</a>(const std::string parameter_file, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool useDevice=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a80575d34c9b4c151630c6379973dee9a">reinit</a>(const std::string parameter_file, const std::string restartCoordsFile, const std::string restartDomainVectorsFile, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool useDevice=false, const bool isScfRestart=true)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a2553fb5e2318ca2ea3648d3b15e6f7c5">reinit</a>(const MPI_Comm &amp;mpi_comm_parent, const bool useDevice, const std::vector&lt; std::vector&lt; double &gt; &gt; atomicPositionsCart, const std::vector&lt; unsigned int &gt; atomicNumbers, const std::vector&lt; std::vector&lt; double &gt; &gt; cell, const std::vector&lt; bool &gt; pbc, const std::vector&lt; unsigned int &gt; mpGrid=std::vector&lt; unsigned int &gt;{1, 1, 1}, const std::vector&lt; bool &gt; mpGridShift=std::vector&lt; bool &gt;{false, false, false}, const bool spinPolarizedDFT=false, const double startMagnetization=0.0, const double fermiDiracSmearingTemp=500.0, const unsigned int npkpt=0, const double meshSize=0.8, const double scfMixingParameter=0.2, const int verbosity=-1, const bool setDeviceToMPITaskBindingInternally=false)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a2d719af7bc23d4e4f471f9844f65074b">run</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a26c0c96d12c27974a83df8ef07f79c57">updateAtomPositions</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; atomsDisplacements)</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#ace395ea4730e404be8549f8b47108692">writeDomainAndAtomCoordinates</a>(const std::string Path) const</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#a53ae029e8da83f2e19620ef26f94e58b">writeMesh</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html#acdb094872fec08447e6d508bea09549f">~dftfeWrapper</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfeWrapper</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pub-static-methods">Static Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1dftfe_wrapper-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::dftfeWrapper Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>wrapper class for dftfe  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="dftfe_wrapper_8h_source.html">dftfeWrapper.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a6f5e5a2f056a41b18ddffbd7de0a7483" id="r_a6f5e5a2f056a41b18ddffbd7de0a7483"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6f5e5a2f056a41b18ddffbd7de0a7483">dftfeWrapper</a> ()</td></tr>
+<tr class="memdesc:a6f5e5a2f056a41b18ddffbd7de0a7483"><td class="mdescLeft">&#160;</td><td class="mdescRight">empty constructor  <br /></td></tr>
+<tr class="separator:a6f5e5a2f056a41b18ddffbd7de0a7483"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9d5fd78c228751bf5e1fc819fda4b5b5" id="r_a9d5fd78c228751bf5e1fc819fda4b5b5"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9d5fd78c228751bf5e1fc819fda4b5b5">dftfeWrapper</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">printParams</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">setDeviceToMPITaskBindingInternally</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string solverMode=&quot;GS&quot;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string restartFilesPath=&quot;.&quot;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">_verbosity</a>=1, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> useDevice=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:a9d5fd78c228751bf5e1fc819fda4b5b5"><td class="mdescLeft">&#160;</td><td class="mdescRight">constructor based on input parameter_file  <br /></td></tr>
+<tr class="separator:a9d5fd78c228751bf5e1fc819fda4b5b5"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a3af7188c8d2626b13e3692e47fb6032d"><td class="mdescLeft">&#160;</td><td class="mdescRight">constructor based on input parameter_file and restart coordinates and domain vectors file paths  <br /></td></tr>
+<tr class="separator:a3af7188c8d2626b13e3692e47fb6032d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa13ae8595df02e6cd38ea572ea7f6993" id="r_aa13ae8595df02e6cd38ea572ea7f6993"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa13ae8595df02e6cd38ea572ea7f6993">dftfeWrapper</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> useDevice, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomicPositionsCart</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomicNumbers</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pbc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpGrid</a>=std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;{1, 1, 1}, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpGridShift</a>=std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt;{<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>}, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">spinPolarizedDFT</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">startMagnetization</a>=0.0, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fermiDiracSmearingTemp</a>=500.0, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">npkpt</a>=0, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">meshSize</a>=0.8, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scfMixingParameter</a>=0.2, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> verbosity=-1, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">setDeviceToMPITaskBindingInternally</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:aa13ae8595df02e6cd38ea572ea7f6993"><td class="mdescLeft">&#160;</td><td class="mdescRight">constructor based on input list of atomic coordinates, list of atomic numbers,cell, boundary conditions, Monkhorst-Pack k-point grid, and other optional parameters. This constructor currently only sets up GGA PBE pseudopotential DFT calculations using ONCV pseudopotentials in .upf format (read from DFTFE_PSP_PATH folder provided as an environment variable). The pseudpotential directory must contain files in the format: AtomicSymbol.upf  <br /></td></tr>
+<tr class="separator:aa13ae8595df02e6cd38ea572ea7f6993"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:acdb094872fec08447e6d508bea09549f" id="r_acdb094872fec08447e6d508bea09549f"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#acdb094872fec08447e6d508bea09549f">~dftfeWrapper</a> ()</td></tr>
+<tr class="separator:acdb094872fec08447e6d508bea09549f"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:ace395ea4730e404be8549f8b47108692"><td class="mdescLeft">&#160;</td><td class="mdescRight">writes the current domain bounding vectors and atom coordinates to files for structural optimization and dynamics restarts. The coordinates are stored as: 1. fractional for semi-periodic/periodic 2. Cartesian for non-periodic.  <br /></td></tr>
+<tr class="separator:ace395ea4730e404be8549f8b47108692"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a540e44c8269a2cd921817030c8e05c7f" id="r_a540e44c8269a2cd921817030c8e05c7f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a540e44c8269a2cd921817030c8e05c7f">getDftfeBasePtr</a> ()</td></tr>
+<tr class="separator:a540e44c8269a2cd921817030c8e05c7f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-static-methods" name="pub-static-methods"></a>
+Static Public Member Functions</h2></td></tr>
+<tr class="memitem:a2eb91eab3aca3e592ce3fb8e53d01ac0" id="r_a2eb91eab3aca3e592ce3fb8e53d01ac0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2eb91eab3aca3e592ce3fb8e53d01ac0">globalHandlesInitialize</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_world</a>)</td></tr>
+<tr class="memdesc:a2eb91eab3aca3e592ce3fb8e53d01ac0"><td class="mdescLeft">&#160;</td><td class="mdescRight">must be called only once at start of program from all processors after calling MPI_Init  <br /></td></tr>
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+<tr class="memdesc:a6edc85d8ba059cb72698758d952444c9"><td class="mdescLeft">&#160;</td><td class="mdescRight">must be called only once at end of program from all processors but before calling MPI_Finalize  <br /></td></tr>
+<tr class="separator:a6edc85d8ba059cb72698758d952444c9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-methods" name="pri-methods"></a>
+Private Member Functions</h2></td></tr>
+<tr class="memitem:a810e943c0e3d9766360ad06e9b1d2d3a" id="r_a810e943c0e3d9766360ad06e9b1d2d3a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a810e943c0e3d9766360ad06e9b1d2d3a">createScratchFolder</a> ()</td></tr>
+<tr class="separator:a810e943c0e3d9766360ad06e9b1d2d3a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a286748c16a6b353aaf2cd30196a370c0" id="r_a286748c16a6b353aaf2cd30196a370c0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a286748c16a6b353aaf2cd30196a370c0">initialize</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">setDeviceToMPITaskBindingInternally</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> useDevice)</td></tr>
+<tr class="separator:a286748c16a6b353aaf2cd30196a370c0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:ae78abac49d454592d4c731a5089d523a" id="r_ae78abac49d454592d4c731a5089d523a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae78abac49d454592d4c731a5089d523a">d_mpi_comm_parent</a></td></tr>
+<tr class="separator:ae78abac49d454592d4c731a5089d523a"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:acfe9bd2d593a1dd8b0641a589a204eac"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:abe5abb0c86996fafaf648e44e0c6cb9d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aad256b7ea420fb1d1514ca407ea2650b" id="r_aad256b7ea420fb1d1514ca407ea2650b"><td class="memItemLeft" align="right" valign="top">std::string&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aad256b7ea420fb1d1514ca407ea2650b">d_scratchFolderName</a></td></tr>
+<tr class="separator:aad256b7ea420fb1d1514ca407ea2650b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af16d96e8b2ed6fef3a74c3ae8efe8fe5" id="r_af16d96e8b2ed6fef3a74c3ae8efe8fe5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af16d96e8b2ed6fef3a74c3ae8efe8fe5">d_isDeviceToMPITaskBindingSetInternally</a></td></tr>
+<tr class="separator:af16d96e8b2ed6fef3a74c3ae8efe8fe5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>wrapper class for dftfe </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a6f5e5a2f056a41b18ddffbd7de0a7483" name="a6f5e5a2f056a41b18ddffbd7de0a7483"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6f5e5a2f056a41b18ddffbd7de0a7483">&#9670;&#160;</a></span>dftfeWrapper() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dftfeWrapper::dftfeWrapper </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>empty constructor </p>
+
+</div>
+</div>
+<a id="a9d5fd78c228751bf5e1fc819fda4b5b5" name="a9d5fd78c228751bf5e1fc819fda4b5b5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9d5fd78c228751bf5e1fc819fda4b5b5">&#9670;&#160;</a></span>dftfeWrapper() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dftfeWrapper::dftfeWrapper </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>parameter_file</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>printParams</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>setDeviceToMPITaskBindingInternally</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>solverMode</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;GS&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartFilesPath</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;.&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>_verbosity</em><span class="paramdefsep"> = </span><span class="paramdefval">1</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>constructor based on input parameter_file </p>
+
+</div>
+</div>
+<a id="a3af7188c8d2626b13e3692e47fb6032d" name="a3af7188c8d2626b13e3692e47fb6032d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3af7188c8d2626b13e3692e47fb6032d">&#9670;&#160;</a></span>dftfeWrapper() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dftfeWrapper::dftfeWrapper </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>parameter_file</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartCoordsFile</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartDomainVectorsFile</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>printParams</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>setDeviceToMPITaskBindingInternally</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>solverMode</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;GS&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartFilesPath</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;.&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>_verbosity</em><span class="paramdefsep"> = </span><span class="paramdefval">1</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isScfRestart</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>constructor based on input parameter_file and restart coordinates and domain vectors file paths </p>
+
+</div>
+</div>
+<a id="aa13ae8595df02e6cd38ea572ea7f6993" name="aa13ae8595df02e6cd38ea572ea7f6993"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa13ae8595df02e6cd38ea572ea7f6993">&#9670;&#160;</a></span>dftfeWrapper() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dftfeWrapper::dftfeWrapper </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>atomicPositionsCart</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>atomicNumbers</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>pbc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>mpGrid</em><span class="paramdefsep"> = </span><span class="paramdefval">std::vector&lt;&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a>&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;&gt;{1,&#160;1,&#160;1}</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>mpGridShift</em><span class="paramdefsep"> = </span><span class="paramdefval">std::vector&lt;&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;&gt;{<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>}</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>spinPolarizedDFT</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>startMagnetization</em><span class="paramdefsep"> = </span><span class="paramdefval">0.0</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiDiracSmearingTemp</em><span class="paramdefsep"> = </span><span class="paramdefval">500.0</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>npkpt</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>meshSize</em><span class="paramdefsep"> = </span><span class="paramdefval">0.8</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scfMixingParameter</em><span class="paramdefsep"> = </span><span class="paramdefval">0.2</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>verbosity</em><span class="paramdefsep"> = </span><span class="paramdefval">-1</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>setDeviceToMPITaskBindingInternally</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>constructor based on input list of atomic coordinates, list of atomic numbers,cell, boundary conditions, Monkhorst-Pack k-point grid, and other optional parameters. This constructor currently only sets up GGA PBE pseudopotential DFT calculations using ONCV pseudopotentials in .upf format (read from DFTFE_PSP_PATH folder provided as an environment variable). The pseudpotential directory must contain files in the format: AtomicSymbol.upf </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpi_comm_parent</td><td>mpi communicator to be used by the dftfeWrapper. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">useDevice</td><td>toggle use of Device accelerated DFT-FE </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomicPositionsCart</td><td>vector of atomic positions for each atom (in Bohr units), Origin is at cell corner </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomicNumbers</td><td>vector of atomic numbers </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">cell</td><td>3 \times 3 matrix in Bohr units, cell[i] denotes the ith cell vector. DFT-FE requires the cell vectors to form a right-handed coordinate system i.e. dotProduct(crossProduct(cell[0],cell[1]),cell[2])&gt;0 </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">pbc</td><td>vector of bools denoting periodic boundary conditions along the three cell vectors, false denotes non-periodic and true is periodic </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpgrid</td><td>vector of Monkhorst-Pack grid points along the reciprocal lattice vector directions for sampling the Brillouin zone along periodic directions. Default value is a Gamma point. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpgridShift</td><td>vector of bools where false denotes no shift and true denotes shift by half the Monkhost-Pack grid spacing. Default value is no shift. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">spinPolarizedDFT</td><td>toggles spin-polarized DFT calculations. Default value is false </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">startMagnetization</td><td>Starting magnetization to be used for spin-polarized DFT calculations (must be between -0.5 and +0.5). Corresponding magnetization per simulation domain will be (2 x START MAGNETIZATION x Number of electrons) in Bohr magneton units. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">fermiDiracSmearingTemp</td><td>Fermi-Dirac smearing temperature in Kelvin. Default value is 500 K. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">npkpt</td><td>Number of groups of MPI tasks across which the work load of the irreducible k-points is parallelised. npkpt must be a divisor of total number of MPI tasks. Default value of 0 internally sets npkt to an heuristically determined value. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">meshSize</td><td>Finite-element mesh size around the atoms in Bohr units. The default value of 0.8 is sufficient to achieve chemical accuracy in energy (0.1 mHa/atom discretization error) and forces (0.1 mHa/Bohr discretization error) for the ONCV pseudo-dojo pseudopotentials. Note that this function assumes a sixth order finite-element interpolating polynomial </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">scfMixingParameter</td><td>mixing paramter for SCF fixed point iteration. Currently the Anderson mixing strategy is used. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">verbosity</td><td>printing verbosity. Default value is -1: no printing </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">setDeviceToMPITaskBindingInternally</td><td>This option is only valid for Device runs. If set to true Device to MPI task binding is set inside the DFT-FE code. Default behaviour is false which assumes the binding has been externally set. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="acdb094872fec08447e6d508bea09549f" name="acdb094872fec08447e6d508bea09549f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acdb094872fec08447e6d508bea09549f">&#9670;&#160;</a></span>~dftfeWrapper()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dftfeWrapper::~dftfeWrapper </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="af7953d12570966cd8c714ca100d6b220" name="af7953d12570966cd8c714ca100d6b220"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af7953d12570966cd8c714ca100d6b220">&#9670;&#160;</a></span>clear()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::clear </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aeecf15844b4e6fc0005f8a5ba321a1da" name="aeecf15844b4e6fc0005f8a5ba321a1da"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeecf15844b4e6fc0005f8a5ba321a1da">&#9670;&#160;</a></span>computeDFTFreeEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::tuple&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::dftfeWrapper::computeDFTFreeEnergy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeIonForces</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeCellStress</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>solve ground-state and return DFT free energy which is sum of internal energy and negative of electronic entropic energy (in Hartree units) </p>
+<dl class="section return"><dt>Returns</dt><dd>tuple of ground-state energy, boolean flag on whether scf converged, and L2 norm of residual electron-density of the last SCF iteration </dd></dl>
+
+</div>
+</div>
+<a id="ad188c1077830a41b10b6c94d5a43f8e1" name="ad188c1077830a41b10b6c94d5a43f8e1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad188c1077830a41b10b6c94d5a43f8e1">&#9670;&#160;</a></span>computeStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::computeStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a810e943c0e3d9766360ad06e9b1d2d3a" name="a810e943c0e3d9766360ad06e9b1d2d3a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a810e943c0e3d9766360ad06e9b1d2d3a">&#9670;&#160;</a></span>createScratchFolder()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::createScratchFolder </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab0c58280c0480e66037638ffc2d51986" name="ab0c58280c0480e66037638ffc2d51986"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab0c58280c0480e66037638ffc2d51986">&#9670;&#160;</a></span>deformCell()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::deformCell </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>deformationGradient</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Deforms the cell by applying the given affine deformation gradient and reinitializes the underlying data-structures. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">deformationGradient</td><td>deformation gradient matrix given by F[i][j]=\frac{\partial x_i}{\partial X_j} </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a4bb128c03ef09e1b4bd1a3dca2e9b8b2" name="a4bb128c03ef09e1b4bd1a3dca2e9b8b2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4bb128c03ef09e1b4bd1a3dca2e9b8b2">&#9670;&#160;</a></span>getAtomicNumbers()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; dftfe::dftfeWrapper::getAtomicNumbers </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Gets the atomic numbers vector. </p>
+<dl class="section return"><dt>Returns</dt><dd>vector of atomic numbers </dd></dl>
+
+</div>
+</div>
+<a id="ad8882d3dc76b1b34893500c44a7d9a70" name="ad8882d3dc76b1b34893500c44a7d9a70"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad8882d3dc76b1b34893500c44a7d9a70">&#9670;&#160;</a></span>getAtomPositionsCart()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::dftfeWrapper::getAtomPositionsCart </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Gets the current atom Positions in cartesian form (in Bohr units) (origin at corner of cell against which the cell vectors are defined) </p>
+<dl class="section return"><dt>Returns</dt><dd>array of coords for each atom </dd></dl>
+
+</div>
+</div>
+<a id="a043df110bc86ac36e0a6dd6e3eb65f83" name="a043df110bc86ac36e0a6dd6e3eb65f83"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a043df110bc86ac36e0a6dd6e3eb65f83">&#9670;&#160;</a></span>getAtomPositionsFrac()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::dftfeWrapper::getAtomPositionsFrac </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Gets the current atom Positions in fractional form (only applicable for periodic and semi-periodic BCs). CAUTION: during relaxation and MD fractional coordinates may have negaive values. </p>
+<dl class="section return"><dt>Returns</dt><dd>array of coords for each atom </dd></dl>
+
+</div>
+</div>
+<a id="ad3f6b5d56090f30005da6b13951f1fa1" name="ad3f6b5d56090f30005da6b13951f1fa1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad3f6b5d56090f30005da6b13951f1fa1">&#9670;&#160;</a></span>getCell()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::dftfeWrapper::getCell </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Gets the current cell vectors. </p>
+<dl class="section return"><dt>Returns</dt><dd>3 \times 3 matrix, cell[i][j] corresponds to jth component of ith cell vector (in Bohr units) </dd></dl>
+
+</div>
+</div>
+<a id="a405a6bc429fb96ab5c5f86b3ec70fb57" name="a405a6bc429fb96ab5c5f86b3ec70fb57"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a405a6bc429fb96ab5c5f86b3ec70fb57">&#9670;&#160;</a></span>getCellStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::dftfeWrapper::getCellStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get cell stress: negative of gradient of DFT free energy with respect to affine strain components scaled by volume (Hartree/Bohr^3) units. This function can only be called after calling computeDFTFreeEnergy. </p>
+<dl class="section return"><dt>Returns</dt><dd>cell stress 3 \times 3 matrix given by sigma[i][j]=\frac{1}{\Omega}\frac{\partial E}{\partial \epsilon_{ij}} </dd></dl>
+
+</div>
+</div>
+<a id="a540e44c8269a2cd921817030c8e05c7f" name="a540e44c8269a2cd921817030c8e05c7f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a540e44c8269a2cd921817030c8e05c7f">&#9670;&#160;</a></span>getDftfeBasePtr()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a> * dftfe::dftfeWrapper::getDftfeBasePtr </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab963656ed167b1b3f2b2cfe934108beb" name="ab963656ed167b1b3f2b2cfe934108beb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab963656ed167b1b3f2b2cfe934108beb">&#9670;&#160;</a></span>getDFTFreeEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftfeWrapper::getDFTFreeEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get DFT free energy (in Hartree units). This function can only be called after calling computeDFTFreeEnergy. </p>
+
+</div>
+</div>
+<a id="ae7c9171fef582de5f07cb28fe58e5740" name="ae7c9171fef582de5f07cb28fe58e5740"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae7c9171fef582de5f07cb28fe58e5740">&#9670;&#160;</a></span>getElectronicEntropicEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftfeWrapper::getElectronicEntropicEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get electronic entropic energy (in Hartree units). This function can only be called after calling computeDFTFreeEnergy. </p>
+
+</div>
+</div>
+<a id="aba23244f85c7a6cd6371a473729e041b" name="aba23244f85c7a6cd6371a473729e041b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba23244f85c7a6cd6371a473729e041b">&#9670;&#160;</a></span>getForcesAtoms()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::dftfeWrapper::getForcesAtoms </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get ionic forces: negative of gradient of DFT free energy with respect to ionic positions (in Hartree/Bohr units). This function can only be called after calling computeDFTFreeEnergy. </p>
+<dl class="section return"><dt>Returns</dt><dd>vector of forces on each atom </dd></dl>
+
+</div>
+</div>
+<a id="a57374f5f734264a67d2f3c9241f715ec" name="a57374f5f734264a67d2f3c9241f715ec"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a57374f5f734264a67d2f3c9241f715ec">&#9670;&#160;</a></span>getPBC()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; dftfe::dftfeWrapper::getPBC </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Gets the boundary conditions for each cell vector direction. </p>
+<dl class="section return"><dt>Returns</dt><dd>vector of bools, false denotes non-periodic BC and true denotes periodic BC </dd></dl>
+
+</div>
+</div>
+<a id="a73025873e24f3c62dc566dee33556d31" name="a73025873e24f3c62dc566dee33556d31"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a73025873e24f3c62dc566dee33556d31">&#9670;&#160;</a></span>getValenceElectronNumbers()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; dftfe::dftfeWrapper::getValenceElectronNumbers </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Gets the number of valence electrons for each atom. </p>
+<dl class="section return"><dt>Returns</dt><dd>array of number of valence for each atom </dd></dl>
+
+</div>
+</div>
+<a id="a6edc85d8ba059cb72698758d952444c9" name="a6edc85d8ba059cb72698758d952444c9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6edc85d8ba059cb72698758d952444c9">&#9670;&#160;</a></span>globalHandlesFinalize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::globalHandlesFinalize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>must be called only once at end of program from all processors but before calling MPI_Finalize </p>
+
+</div>
+</div>
+<a id="a2eb91eab3aca3e592ce3fb8e53d01ac0" name="a2eb91eab3aca3e592ce3fb8e53d01ac0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2eb91eab3aca3e592ce3fb8e53d01ac0">&#9670;&#160;</a></span>globalHandlesInitialize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::globalHandlesInitialize </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_world</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>must be called only once at start of program from all processors after calling MPI_Init </p>
+
+</div>
+</div>
+<a id="a286748c16a6b353aaf2cd30196a370c0" name="a286748c16a6b353aaf2cd30196a370c0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a286748c16a6b353aaf2cd30196a370c0">&#9670;&#160;</a></span>initialize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::initialize </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>setDeviceToMPITaskBindingInternally</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2553fb5e2318ca2ea3648d3b15e6f7c5" name="a2553fb5e2318ca2ea3648d3b15e6f7c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2553fb5e2318ca2ea3648d3b15e6f7c5">&#9670;&#160;</a></span>reinit() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::reinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>atomicPositionsCart</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>atomicNumbers</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>pbc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>mpGrid</em><span class="paramdefsep"> = </span><span class="paramdefval">std::vector&lt;&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a>&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;&gt;{1,&#160;1,&#160;1}</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>mpGridShift</em><span class="paramdefsep"> = </span><span class="paramdefval">std::vector&lt;&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;&gt;{<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>}</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>spinPolarizedDFT</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>startMagnetization</em><span class="paramdefsep"> = </span><span class="paramdefval">0.0</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiDiracSmearingTemp</em><span class="paramdefsep"> = </span><span class="paramdefval">500.0</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>npkpt</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>meshSize</em><span class="paramdefsep"> = </span><span class="paramdefval">0.8</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scfMixingParameter</em><span class="paramdefsep"> = </span><span class="paramdefval">0.2</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>verbosity</em><span class="paramdefsep"> = </span><span class="paramdefval">-1</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>setDeviceToMPITaskBindingInternally</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a223674f555fdac2a0575a997bec81a62" name="a223674f555fdac2a0575a997bec81a62"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a223674f555fdac2a0575a997bec81a62">&#9670;&#160;</a></span>reinit() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::reinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>parameter_file</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>printParams</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>setDeviceToMPITaskBindingInternally</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>solverMode</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;GS&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartFilesPath</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;.&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>_verbosity</em><span class="paramdefsep"> = </span><span class="paramdefval">1</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>clear and reinitialize based on input parameter_file </p>
+
+</div>
+</div>
+<a id="a80575d34c9b4c151630c6379973dee9a" name="a80575d34c9b4c151630c6379973dee9a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a80575d34c9b4c151630c6379973dee9a">&#9670;&#160;</a></span>reinit() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::reinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>parameter_file</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartCoordsFile</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartDomainVectorsFile</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>printParams</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>setDeviceToMPITaskBindingInternally</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>solverMode</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;GS&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartFilesPath</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;.&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>_verbosity</em><span class="paramdefsep"> = </span><span class="paramdefval">1</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isScfRestart</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>clear and reinitialize based on input parameter_file and restart coordinates and domain vectors file paths </p>
+
+</div>
+</div>
+<a id="a2d719af7bc23d4e4f471f9844f65074b" name="a2d719af7bc23d4e4f471f9844f65074b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2d719af7bc23d4e4f471f9844f65074b">&#9670;&#160;</a></span>run()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::run </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Legacy function (to be deprecated) </p>
+
+</div>
+</div>
+<a id="a26c0c96d12c27974a83df8ef07f79c57" name="a26c0c96d12c27974a83df8ef07f79c57"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a26c0c96d12c27974a83df8ef07f79c57">&#9670;&#160;</a></span>updateAtomPositions()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::updateAtomPositions </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>atomsDisplacements</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>update atom positions and reinitialize all related data-structures </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomsDisplacements</td><td>vector of displacements for each atom (in Bohr units) </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ace395ea4730e404be8549f8b47108692" name="ace395ea4730e404be8549f8b47108692"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ace395ea4730e404be8549f8b47108692">&#9670;&#160;</a></span>writeDomainAndAtomCoordinates()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::writeDomainAndAtomCoordinates </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>Path</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>writes the current domain bounding vectors and atom coordinates to files for structural optimization and dynamics restarts. The coordinates are stored as: 1. fractional for semi-periodic/periodic 2. Cartesian for non-periodic. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">Path</td><td>The folder path to store the atom coordinates required during restart. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a53ae029e8da83f2e19620ef26f94e58b" name="a53ae029e8da83f2e19620ef26f94e58b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a53ae029e8da83f2e19620ef26f94e58b">&#9670;&#160;</a></span>writeMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftfeWrapper::writeMesh </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Calls dftBasepointer public function writeMesh(). Here the inital density and mesh are stored in a file. Useful for visluiing meshes without running solve. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="acfe9bd2d593a1dd8b0641a589a204eac" name="acfe9bd2d593a1dd8b0641a589a204eac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acfe9bd2d593a1dd8b0641a589a204eac">&#9670;&#160;</a></span>d_dftfeBasePtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a>* dftfe::dftfeWrapper::d_dftfeBasePtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abe5abb0c86996fafaf648e44e0c6cb9d" name="abe5abb0c86996fafaf648e44e0c6cb9d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe5abb0c86996fafaf648e44e0c6cb9d">&#9670;&#160;</a></span>d_dftfeParamsPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a>* dftfe::dftfeWrapper::d_dftfeParamsPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af16d96e8b2ed6fef3a74c3ae8efe8fe5" name="af16d96e8b2ed6fef3a74c3ae8efe8fe5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af16d96e8b2ed6fef3a74c3ae8efe8fe5">&#9670;&#160;</a></span>d_isDeviceToMPITaskBindingSetInternally</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::dftfeWrapper::d_isDeviceToMPITaskBindingSetInternally</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae78abac49d454592d4c731a5089d523a" name="ae78abac49d454592d4c731a5089d523a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae78abac49d454592d4c731a5089d523a">&#9670;&#160;</a></span>d_mpi_comm_parent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::dftfeWrapper::d_mpi_comm_parent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aad256b7ea420fb1d1514ca407ea2650b" name="aad256b7ea420fb1d1514ca407ea2650b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aad256b7ea420fb1d1514ca407ea2650b">&#9670;&#160;</a></span>d_scratchFolderName</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::string dftfe::dftfeWrapper::d_scratchFolderName</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="dftfe_wrapper_8h_source.html">dftfeWrapper.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- end header part -->
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::dispersionCorrection Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a9678ff2882412d84267d8256bd2bf234">computeDFTDCorrection</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#ad07f240b59b757a39b913611fa7597b0">computeDispresionCorrection</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;d_domainBoundingVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#acd133719e97eeb0df3b16ef9a61213be">d_atomCoordinates</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#ac6cee391e56cb0308700e3b67b7751f5">d_atomicNumbers</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a1dbeccd5aa7435cf664360997221de0a">d_dftParams</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a4be5e12dbd849702578ea1ca5d91f8cc">d_energyDispersion</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a3fdc1b5970428d99496cf74f76c2ddac">d_forceDispersion</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a50a8f0425aff0f2f44774992f1c0b0ef">d_latticeVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a11194cfb4c6d88353d0edaf81e6d6c56">d_natoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a98e42b0e07134a8e493cc687be3723da">d_stressDispersion</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a7b944c8421d038ba9359ed675462518e">dispersionCorrection</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;interpool_comm, const MPI_Comm &amp;interBandGroupComm, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a27f0e12a156fdcee6ed5ae425bb9b9e2">getEnergyCorrection</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a3f197f9d375f671a056108ef0f02fac7">getForceCorrection</a>(int atomNo, int dim) const</td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a29557331a7c21cacc72363349568546f">getStressCorrection</a>(int dim1, int dim2) const</td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#ad90170234d82c2abccdccd7ed626c7f2">initDispersionCorrection</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;d_domainBoundingVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#acd55995ec286935e9d769d7cfa978192">interBandGroupComm</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#ada4c59c7adac52a432d3ad3c3387ccfb">interpoolcomm</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a5772fac7a8f42323194c22408e0d65ef">mpi_communicator_domain</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html#a327788ff8d9d1f38d0a0f4f7ddc8fe78">mpi_communicator_global</a></td><td class="entry"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a></li>  </ul>
+</div>
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+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1dispersion_correction-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::dispersionCorrection Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Calculates dispersion correction to energy, force and stress.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="dftd_8h_source.html">dftd.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a7b944c8421d038ba9359ed675462518e" id="r_a7b944c8421d038ba9359ed675462518e"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7b944c8421d038ba9359ed675462518e">dispersionCorrection</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">interpool_comm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="#acd55995ec286935e9d769d7cfa978192">interBandGroupComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a7b944c8421d038ba9359ed675462518e"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a7b944c8421d038ba9359ed675462518e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad07f240b59b757a39b913611fa7597b0" id="r_ad07f240b59b757a39b913611fa7597b0"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad07f240b59b757a39b913611fa7597b0">computeDispresionCorrection</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;atomLocations, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;d_domainBoundingVectors)</td></tr>
+<tr class="separator:ad07f240b59b757a39b913611fa7597b0"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a27f0e12a156fdcee6ed5ae425bb9b9e2"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a3f197f9d375f671a056108ef0f02fac7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a29557331a7c21cacc72363349568546f" id="r_a29557331a7c21cacc72363349568546f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a29557331a7c21cacc72363349568546f">getStressCorrection</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dim1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dim2</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a29557331a7c21cacc72363349568546f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Private Member Functions</h2></td></tr>
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+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Calculates dispersion correction to energy, force and stress. </p>
+<dl class="section author"><dt>Author</dt><dd>Nikhil Kodali </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a7b944c8421d038ba9359ed675462518e" name="a7b944c8421d038ba9359ed675462518e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7b944c8421d038ba9359ed675462518e">&#9670;&#160;</a></span>dispersionCorrection()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dispersionCorrection::dispersionCorrection </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interpool_comm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a9678ff2882412d84267d8256bd2bf234" name="a9678ff2882412d84267d8256bd2bf234"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9678ff2882412d84267d8256bd2bf234">&#9670;&#160;</a></span>computeDFTDCorrection()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dispersionCorrection::computeDFTDCorrection </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#ad07f240b59b757a39b913611fa7597b0">&#9670;&#160;</a></span>computeDispresionCorrection()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dispersionCorrection::computeDispresionCorrection </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>d_domainBoundingVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Wrapper function for various dispersion corrections to energy, force and stress.</p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">atomLocations</td><td></td></tr>
+    <tr><td class="paramname">d_domainBoundingVectors</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a27f0e12a156fdcee6ed5ae425bb9b9e2" name="a27f0e12a156fdcee6ed5ae425bb9b9e2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a27f0e12a156fdcee6ed5ae425bb9b9e2">&#9670;&#160;</a></span>getEnergyCorrection()</h2>
+
+<div class="memitem">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dispersionCorrection::getEnergyCorrection </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3f197f9d375f671a056108ef0f02fac7" name="a3f197f9d375f671a056108ef0f02fac7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3f197f9d375f671a056108ef0f02fac7">&#9670;&#160;</a></span>getForceCorrection()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dispersionCorrection::getForceCorrection </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>atomNo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dim</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a29557331a7c21cacc72363349568546f" name="a29557331a7c21cacc72363349568546f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a29557331a7c21cacc72363349568546f">&#9670;&#160;</a></span>getStressCorrection()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dispersionCorrection::getStressCorrection </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dim1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>dim2</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="ad90170234d82c2abccdccd7ed626c7f2" name="ad90170234d82c2abccdccd7ed626c7f2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad90170234d82c2abccdccd7ed626c7f2">&#9670;&#160;</a></span>initDispersionCorrection()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dispersionCorrection::initDispersionCorrection </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>d_domainBoundingVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="acd133719e97eeb0df3b16ef9a61213be" name="acd133719e97eeb0df3b16ef9a61213be"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acd133719e97eeb0df3b16ef9a61213be">&#9670;&#160;</a></span>d_atomCoordinates</h2>
+
+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::dispersionCorrection::d_atomCoordinates</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#ac6cee391e56cb0308700e3b67b7751f5">&#9670;&#160;</a></span>d_atomicNumbers</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::dispersionCorrection::d_atomicNumbers</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a1dbeccd5aa7435cf664360997221de0a">&#9670;&#160;</a></span>d_dftParams</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a>&amp; dftfe::dispersionCorrection::d_dftParams</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a4be5e12dbd849702578ea1ca5d91f8cc">&#9670;&#160;</a></span>d_energyDispersion</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dispersionCorrection::d_energyDispersion</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3fdc1b5970428d99496cf74f76c2ddac" name="a3fdc1b5970428d99496cf74f76c2ddac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3fdc1b5970428d99496cf74f76c2ddac">&#9670;&#160;</a></span>d_forceDispersion</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::dispersionCorrection::d_forceDispersion</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::dispersionCorrection::d_natoms</td>
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+      <table class="memname">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::dispersionCorrection::mpi_communicator_domain</td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<a id="a327788ff8d9d1f38d0a0f4f7ddc8fe78" name="a327788ff8d9d1f38d0a0f4f7ddc8fe78"></a>
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+
+<div class="memitem">
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+<hr/>The documentation for this class was generated from the following file:<ul>
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+</ul>
+</div><!-- contents -->
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+  <div class="headertitle"><div class="title">dftfe::eigenSolverClass Member List</div></div>
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+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a>, including all inherited members.</p>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html#add942b58e705efcd44067ca8ae932d40">eigenSolverClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700">ReturnValueType</a> enum name</td><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html#acca612f89cfdedc15809d8e496592b9a">solve</a>(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;eigenVectors, std::vector&lt; double &gt; &amp;eigenValues, std::vector&lt; double &gt; &amp;residuals)=0</td><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html#a2cfd349bac52c217c964afd00410ca9a">~eigenSolverClass</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
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+  <ul>
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+<div class="header">
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+<a href="#pro-methods">Protected Member Functions</a> &#124;
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+<div class="contents">
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+<p>Base class for non-linear algebraic solver.  
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+<tr class="memdesc:acca612f89cfdedc15809d8e496592b9a"><td class="mdescLeft">&#160;</td><td class="mdescRight">Solve eigen problem.  <br /></td></tr>
+<tr class="separator:acca612f89cfdedc15809d8e496592b9a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pro-methods" name="pro-methods"></a>
+Protected Member Functions</h2></td></tr>
+<tr class="memitem:add942b58e705efcd44067ca8ae932d40" id="r_add942b58e705efcd44067ca8ae932d40"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#add942b58e705efcd44067ca8ae932d40">eigenSolverClass</a> ()</td></tr>
+<tr class="memdesc:add942b58e705efcd44067ca8ae932d40"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:add942b58e705efcd44067ca8ae932d40"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Base class for non-linear algebraic solver. </p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri </dd></dl>
+</div><h2 class="groupheader">Member Enumeration Documentation</h2>
+<a id="a9c442ebbb90a179cba7e4889d7fdd700" name="a9c442ebbb90a179cba7e4889d7fdd700"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9c442ebbb90a179cba7e4889d7fdd700">&#9670;&#160;</a></span>ReturnValueType</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">enum</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">class</a> <a class="el" href="#a9c442ebbb90a179cba7e4889d7fdd700">dftfe::eigenSolverClass::ReturnValueType</a></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">strong</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<table class="fieldtable">
+<tr><th colspan="2">Enumerator</th></tr><tr><td class="fieldname"><a id="a9c442ebbb90a179cba7e4889d7fdd700ad0749aaba8b833466dfcbb0428e4f89c" name="a9c442ebbb90a179cba7e4889d7fdd700ad0749aaba8b833466dfcbb0428e4f89c"></a>SUCCESS&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="a9c442ebbb90a179cba7e4889d7fdd700a36fc6065a3e970bc3e6b2e59da52bf2a" name="a9c442ebbb90a179cba7e4889d7fdd700a36fc6065a3e970bc3e6b2e59da52bf2a"></a>FAILURE&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="a9c442ebbb90a179cba7e4889d7fdd700a166fdb12611b864605b50bcb6ef3c185" name="a9c442ebbb90a179cba7e4889d7fdd700a166fdb12611b864605b50bcb6ef3c185"></a>MAX_ITER_REACHED&#160;</td><td class="fielddoc"></td></tr>
+</table>
+
+</div>
+</div>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a2cfd349bac52c217c964afd00410ca9a" name="a2cfd349bac52c217c964afd00410ca9a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2cfd349bac52c217c964afd00410ca9a">&#9670;&#160;</a></span>~eigenSolverClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> dftfe::eigenSolverClass::~eigenSolverClass </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<a id="add942b58e705efcd44067ca8ae932d40" name="add942b58e705efcd44067ca8ae932d40"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#add942b58e705efcd44067ca8ae932d40">&#9670;&#160;</a></span>eigenSolverClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::eigenSolverClass::eigenSolverClass </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="acca612f89cfdedc15809d8e496592b9a" name="acca612f89cfdedc15809d8e496592b9a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acca612f89cfdedc15809d8e496592b9a">&#9670;&#160;</a></span>solve()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::eigenSolverClass::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residuals</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Solve eigen problem. </p>
+<dl class="section return"><dt>Returns</dt><dd>Return value indicating success or failure. </dd></dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2f88acd848cb89f098ddc82799da0325">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a>.</p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="eigen_solver_8h_source.html">eigenSolver.h</a></li>
+</ul>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html#a2ca0b6089b3f59a2d0e42f918e7ce9b2">elpaScalaManager</a>(const MPI_Comm &amp;mpi_comm_replica)</td><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html#a4f33402d6657c3fafce8ca660b0f63f5">getElpaAutoTuneHandle</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html#abfb7e48e8d49f605b12a05ad961da8f5">getElpaHandle</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html#aa2100b8b390adb1a69ad77cd483767f3">getElpaHandlePartialEigenVec</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html#a9fc7ce986a761710aebd003aaf0e3715">getMPICommunicator</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html#a03ef49385d301a5ca4080137f318f38c">getProcessGridDftfeScalaWrapper</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html#a8f5ddee28fdf6d685d3789bd54f51da2">getScalapackBlockSize</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td><td class="entry"><span class="mlabel">inline</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html#a8e659cb2f7aab167c168269aadd9c25c">processGridELPASetup</a>(const unsigned int na, const unsigned int nev, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html#af581fa155fe65e25a5c2949a48fbf30f">~elpaScalaManager</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td><td class="entry"></td></tr>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a></li>  </ul>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
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+<a href="classdftfe_1_1elpa_scala_manager-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::elpaScalaManager Class Reference</div></div>
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+<p>Manager class for ELPA and ScaLAPACK.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="elpa_scala_manager_8h_source.html">elpaScalaManager.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
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+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-attribs" name="pub-attribs"></a>
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+<tr class="separator:ae29d540cb029b0f916cc832505f8e874"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Manager class for ELPA and ScaLAPACK. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a2ca0b6089b3f59a2d0e42f918e7ce9b2" name="a2ca0b6089b3f59a2d0e42f918e7ce9b2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2ca0b6089b3f59a2d0e42f918e7ce9b2">&#9670;&#160;</a></span>elpaScalaManager()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::elpaScalaManager::elpaScalaManager </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_replica</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<a id="af581fa155fe65e25a5c2949a48fbf30f" name="af581fa155fe65e25a5c2949a48fbf30f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af581fa155fe65e25a5c2949a48fbf30f">&#9670;&#160;</a></span>~elpaScalaManager()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::elpaScalaManager::~elpaScalaManager </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a7b4b6d4a97b0a608d8ba2c5534b6b371" name="a7b4b6d4a97b0a608d8ba2c5534b6b371"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7b4b6d4a97b0a608d8ba2c5534b6b371">&#9670;&#160;</a></span>elpaDeallocateHandles()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::elpaScalaManager::elpaDeallocateHandles </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4f33402d6657c3fafce8ca660b0f63f5" name="a4f33402d6657c3fafce8ca660b0f63f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4f33402d6657c3fafce8ca660b0f63f5">&#9670;&#160;</a></span>getElpaAutoTuneHandle()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpa_autotune_t</a> &amp; dftfe::elpaScalaManager::getElpaAutoTuneHandle </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#abfb7e48e8d49f605b12a05ad961da8f5">&#9670;&#160;</a></span>getElpaHandle()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp; dftfe::elpaScalaManager::getElpaHandle </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa2100b8b390adb1a69ad77cd483767f3" name="aa2100b8b390adb1a69ad77cd483767f3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa2100b8b390adb1a69ad77cd483767f3">&#9670;&#160;</a></span>getElpaHandlePartialEigenVec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp; dftfe::elpaScalaManager::getElpaHandlePartialEigenVec </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9fc7ce986a761710aebd003aaf0e3715" name="a9fc7ce986a761710aebd003aaf0e3715"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9fc7ce986a761710aebd003aaf0e3715">&#9670;&#160;</a></span>getMPICommunicator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; dftfe::elpaScalaManager::getMPICommunicator </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Get relevant mpi communicator. </p>
+<dl class="section return"><dt>Returns</dt><dd>mpi communicator </dd></dl>
+
+</div>
+</div>
+<a id="a03ef49385d301a5ca4080137f318f38c" name="a03ef49385d301a5ca4080137f318f38c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a03ef49385d301a5ca4080137f318f38c">&#9670;&#160;</a></span>getProcessGridDftfeScalaWrapper()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; dftfe::elpaScalaManager::getProcessGridDftfeScalaWrapper </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8f5ddee28fdf6d685d3789bd54f51da2" name="a8f5ddee28fdf6d685d3789bd54f51da2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8f5ddee28fdf6d685d3789bd54f51da2">&#9670;&#160;</a></span>getScalapackBlockSize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::elpaScalaManager::getScalapackBlockSize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8e659cb2f7aab167c168269aadd9c25c" name="a8e659cb2f7aab167c168269aadd9c25c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8e659cb2f7aab167c168269aadd9c25c">&#9670;&#160;</a></span>processGridELPASetup()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::elpaScalaManager::processGridELPASetup </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>na</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>nev</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="aa9869e548886c095212f38a6018220eb" name="aa9869e548886c095212f38a6018220eb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa9869e548886c095212f38a6018220eb">&#9670;&#160;</a></span>d_elpaAutoTuneHandle</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpa_autotune_t</a> dftfe::elpaScalaManager::d_elpaAutoTuneHandle</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>ELPA autotune handle. </p>
+
+</div>
+</div>
+<a id="a3b9c25fbce1c79e0f9574b280d73b370" name="a3b9c25fbce1c79e0f9574b280d73b370"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3b9c25fbce1c79e0f9574b280d73b370">&#9670;&#160;</a></span>d_elpaHandle</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> dftfe::elpaScalaManager::d_elpaHandle</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>ELPA handle. </p>
+
+</div>
+</div>
+<a id="a6468feddead89df77bd7488cbf459d22" name="a6468feddead89df77bd7488cbf459d22"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6468feddead89df77bd7488cbf459d22">&#9670;&#160;</a></span>d_elpaHandlePartialEigenVec</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> dftfe::elpaScalaManager::d_elpaHandlePartialEigenVec</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>ELPA handle for partial eigenvectors of full proj ham. </p>
+
+</div>
+</div>
+<a id="a9cc7b6cbe08105d7b55e08e9ae2f54f4" name="a9cc7b6cbe08105d7b55e08e9ae2f54f4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9cc7b6cbe08105d7b55e08e9ae2f54f4">&#9670;&#160;</a></span>d_mpi_communicator</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::elpaScalaManager::d_mpi_communicator</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afc28d83833b89cac1471761b05e1eae5" name="afc28d83833b89cac1471761b05e1eae5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afc28d83833b89cac1471761b05e1eae5">&#9670;&#160;</a></span>d_processGridCommunicatorActive</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::elpaScalaManager::d_processGridCommunicatorActive</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>processGrid mpi communicator </p>
+
+</div>
+</div>
+<a id="a8c499af7fcbffeb5e483447fe27efc87" name="a8c499af7fcbffeb5e483447fe27efc87"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8c499af7fcbffeb5e483447fe27efc87">&#9670;&#160;</a></span>d_processGridCommunicatorActivePartial</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::elpaScalaManager::d_processGridCommunicatorActivePartial</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae29d540cb029b0f916cc832505f8e874" name="ae29d540cb029b0f916cc832505f8e874"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae29d540cb029b0f916cc832505f8e874">&#9670;&#160;</a></span>d_processGridDftfeWrapper</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a>&gt; dftfe::elpaScalaManager::d_processGridDftfeWrapper</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a96b89758861ee97c9bbf6afbd7b04188" name="a96b89758861ee97c9bbf6afbd7b04188"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a96b89758861ee97c9bbf6afbd7b04188">&#9670;&#160;</a></span>d_scalapackBlockSize</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::elpaScalaManager::d_scalapackBlockSize</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>ScaLAPACK distributed format block size. </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="elpa_scala_manager_8h_source.html">elpaScalaManager.h</a></li>
+</ul>
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+</html>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1energy_calculator.html">energyCalculator</a></li>  </ul>
+</div>
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+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::energyCalculator Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#ad280192d061adcaff751e50959b2cc0f">computeEnergy</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtrElectro, const unsigned int densityQuadratureID, const unsigned int densityQuadratureIDElectro, const unsigned int smearedChargeQuadratureIDElectro, const unsigned int lpspQuadratureIDElectro, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValues, const std::vector&lt; double &gt; &amp;kPointWeights, const double fermiEnergy, const double fermiEnergyUp, const double fermiEnergyDown, const std::shared_ptr&lt; excManager &gt; excManagerPtr, const dispersionCorrection &amp;dispersionCorr, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;phiTotRhoInValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;phiTotRhoOutValues, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOut, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;smearedbValues, const std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &amp;smearedbNonTrivialAtomIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;localVselfs, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoLocValues, const std::map&lt; dealii::types::global_dof_index, double &gt; &amp;atomElectrostaticNodeIdToChargeMap, const unsigned int numberGlobalAtoms, const unsigned int lowerBoundKindex, const unsigned int scfConverged, const bool print, const bool smearedNuclearCharges=false)</td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#a1f47ac488d9823bb083a31bb6730e8b3">computeEntropicEnergy</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValues, const std::vector&lt; double &gt; &amp;kPointWeights, const double fermiEnergy, const double fermiEnergyUp, const double fermiEnergyDown, const bool isSpinPolarized, const bool isConstraintMagnetization, const double temperature) const</td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#afd64fdb6845dc5c9c4e5e41264cc1314">computeXCEnergyTerms</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int quadratureId, const std::shared_ptr&lt; excManager &gt; excManagerPtr, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityOutValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, double &amp;exchangeEnergy, double &amp;correlationEnergy, double &amp;excCorrPotentialTimesRho)</td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#a4cdda59d285916318065c10827cedf46">computeXCEnergyTermsSpinPolarized</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int quadratureId, const std::shared_ptr&lt; excManager &gt; excManagerPtr, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityOutValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, double &amp;exchangeEnergy, double &amp;correlationEnergy, double &amp;excCorrPotentialTimesRho)</td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#a26fd1b1a0475afbf9d5f9e744a56a397">d_dftParams</a></td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#a11079032ba12a67208ec91c097b8c4c5">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#ac44a9e03a54412aebb79fbab5582879e">energyCalculator</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;interpool_comm, const MPI_Comm &amp;interBandGroupComm, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#a0243ca08b6409435a60660953ddda4a2">interBandGroupComm</a></td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#a41ec32dc83b3a8b479fbdd93ca195a98">interpoolcomm</a></td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#a9f3a459deb097a947ab704d1557c43c5">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html#a5e844a8417fc8d2af6b8a5df62db1fed">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1energy_calculator.html">energyCalculator</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1energy_calculator-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::energyCalculator Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Calculates the ksdft problem total energy and its components.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="energy_calculator_8h_source.html">energyCalculator.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ac44a9e03a54412aebb79fbab5582879e" id="r_ac44a9e03a54412aebb79fbab5582879e"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac44a9e03a54412aebb79fbab5582879e">energyCalculator</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">interpool_comm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="#a0243ca08b6409435a60660953ddda4a2">interBandGroupComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:ac44a9e03a54412aebb79fbab5582879e"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:ac44a9e03a54412aebb79fbab5582879e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad280192d061adcaff751e50959b2cc0f" id="r_ad280192d061adcaff751e50959b2cc0f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad280192d061adcaff751e50959b2cc0f">computeEnergy</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtrElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureID</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureIDElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureIDElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIDElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;eigenValues, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> fermiEnergy, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> fermiEnergyUp, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> fermiEnergyDown, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1exc_manager.html">excManager</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">excManagerPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dispersionCorr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoInValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOut</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityInValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityOutValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityInValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityOutValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValuesLpsp</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; 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&gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">smearedbNonTrivialAtomIds</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">localVselfs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pseudoLocValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomElectrostaticNodeIdToChargeMap</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberGlobalAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> lowerBoundKindex, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> scfConverged, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">print</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> smearedNuclearCharges=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
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+<tr class="memitem:a1f47ac488d9823bb083a31bb6730e8b3" id="r_a1f47ac488d9823bb083a31bb6730e8b3"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1f47ac488d9823bb083a31bb6730e8b3">computeEntropicEnergy</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;eigenValues, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> fermiEnergy, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> fermiEnergyUp, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> fermiEnergyDown, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isConstraintMagnetization</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">temperature</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a1f47ac488d9823bb083a31bb6730e8b3"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a11079032ba12a67208ec91c097b8c4c5" id="r_a11079032ba12a67208ec91c097b8c4c5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a11079032ba12a67208ec91c097b8c4c5">d_mpiCommParent</a></td></tr>
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+<tr class="memitem:a9f3a459deb097a947ab704d1557c43c5" id="r_a9f3a459deb097a947ab704d1557c43c5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9f3a459deb097a947ab704d1557c43c5">mpi_communicator</a></td></tr>
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+<tr class="memitem:a41ec32dc83b3a8b479fbdd93ca195a98" id="r_a41ec32dc83b3a8b479fbdd93ca195a98"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a41ec32dc83b3a8b479fbdd93ca195a98">interpoolcomm</a></td></tr>
+<tr class="separator:a41ec32dc83b3a8b479fbdd93ca195a98"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0243ca08b6409435a60660953ddda4a2" id="r_a0243ca08b6409435a60660953ddda4a2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a0243ca08b6409435a60660953ddda4a2">interBandGroupComm</a></td></tr>
+<tr class="separator:a0243ca08b6409435a60660953ddda4a2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a26fd1b1a0475afbf9d5f9e744a56a397" id="r_a26fd1b1a0475afbf9d5f9e744a56a397"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a26fd1b1a0475afbf9d5f9e744a56a397">d_dftParams</a></td></tr>
+<tr class="separator:a26fd1b1a0475afbf9d5f9e744a56a397"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a5e844a8417fc8d2af6b8a5df62db1fed" id="r_a5e844a8417fc8d2af6b8a5df62db1fed"><td class="memItemLeft" align="right" valign="top">dealii::ConditionalOStream&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a5e844a8417fc8d2af6b8a5df62db1fed">pcout</a></td></tr>
+<tr class="memdesc:a5e844a8417fc8d2af6b8a5df62db1fed"><td class="mdescLeft">&#160;</td><td class="mdescRight">parallel message stream  <br /></td></tr>
+<tr class="separator:a5e844a8417fc8d2af6b8a5df62db1fed"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Calculates the ksdft problem total energy and its components. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das, Shiva Rudraraju, Phani Motamarri, Krishnendu Ghosh </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ac44a9e03a54412aebb79fbab5582879e" name="ac44a9e03a54412aebb79fbab5582879e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac44a9e03a54412aebb79fbab5582879e">&#9670;&#160;</a></span>energyCalculator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::energyCalculator::energyCalculator </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interpool_comm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramname">mpi_comm_domain</td><td>mpi communicator of domain decomposition </td></tr>
+    <tr><td class="paramname">interpool_comm</td><td>mpi interpool communicator over k points </td></tr>
+    <tr><td class="paramname">interBandGroupComm</td><td>mpi interpool communicator over band groups </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="ad280192d061adcaff751e50959b2cc0f" name="ad280192d061adcaff751e50959b2cc0f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad280192d061adcaff751e50959b2cc0f">&#9670;&#160;</a></span>computeEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::energyCalculator::computeEnergy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtrElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>densityQuadratureID</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>densityQuadratureIDElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureIDElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lpspQuadratureIDElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergyUp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergyDown</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1exc_manager.html">excManager</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>excManagerPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dispersionCorr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoInValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoOut</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>densityInValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>densityOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradDensityInValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradDensityOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearedbValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearedbNonTrivialAtomIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>localVselfs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoLocValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomElectrostaticNodeIdToChargeMap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberGlobalAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lowerBoundKindex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>scfConverged</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>print</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>smearedNuclearCharges</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Computes total energy of the ksdft problem in the current state and also prints the individual components of the energy</p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">dofHandlerElectrostatic</td><td>p refined DoFHandler object used for re-computing the electrostatic fields using the ground state electron density. If electrostatics is not recomputed on p refined mesh, use dofHandlerElectronic for this argument. </td></tr>
+    <tr><td class="paramname">dofHandlerElectronic</td><td>DoFHandler object on which the electrostatics for the eigen solve are computed. </td></tr>
+    <tr><td class="paramname">quadratureElectrostatic</td><td>qudarature object for dofHandlerElectrostatic. </td></tr>
+    <tr><td class="paramname">quadratureElectronic</td><td>qudarature object for dofHandlerElectronic. </td></tr>
+    <tr><td class="paramname">eigenValues</td><td>eigenValues for each k point. </td></tr>
+    <tr><td class="paramname">kPointWeights</td><td></td></tr>
+    <tr><td class="paramname">fermiEnergy</td><td></td></tr>
+    <tr><td class="paramname">funcX</td><td>exchange functional object. </td></tr>
+    <tr><td class="paramname">funcC</td><td>correlation functional object. </td></tr>
+    <tr><td class="paramname">phiTotRhoIn</td><td>nodal vector field of total electrostatic potential using input electron density to an eigensolve. This vector field is based on dofHandlerElectronic. </td></tr>
+    <tr><td class="paramname">phiTotRhoOut</td><td>nodal vector field of total electrostatic potential using output electron density to an eigensolve. This vector field is based on dofHandlerElectrostatic. </td></tr>
+    <tr><td class="paramname">rhoInValues</td><td>cell quadrature data of input electron density to an eigensolve. This data must correspond to quadratureElectronic. </td></tr>
+    <tr><td class="paramname">rhoOutValues</td><td>cell quadrature data of output electron density of an eigensolve. This data must correspond to quadratureElectronic. </td></tr>
+    <tr><td class="paramname">rhoOutValuesElectrostatic</td><td>cell quadrature data of output electron density of an eigensolve evaluated on a p refined mesh. This data corresponds to quadratureElectrostatic. </td></tr>
+    <tr><td class="paramname">gradRhoInValues</td><td>cell quadrature data of input gradient electron density to an eigensolve. This data must correspond to quadratureElectronic. </td></tr>
+    <tr><td class="paramname">gradRhoOutValues</td><td>cell quadrature data of output gradient electron density of an eigensolve. This data must correspond to quadratureElectronic. </td></tr>
+    <tr><td class="paramname">localVselfs</td><td>peak vselfs of local atoms in each vself bin </td></tr>
+    <tr><td class="paramname">atomElectrostaticNodeIdToChargeMap</td><td>map between locally processor atom global node ids of dofHandlerElectrostatic to atom charge value. </td></tr>
+    <tr><td class="paramname">numberGlobalAtoms</td><td></td></tr>
+    <tr><td class="paramname">lowerBoundKindex</td><td>global k index of lower bound of the local k point set in the current pool </td></tr>
+    <tr><td class="paramname">if</td><td>scf is converged </td></tr>
+    <tr><td class="paramname">print</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>total energy </dd></dl>
+
+</div>
+</div>
+<a id="a1f47ac488d9823bb083a31bb6730e8b3" name="a1f47ac488d9823bb083a31bb6730e8b3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1f47ac488d9823bb083a31bb6730e8b3">&#9670;&#160;</a></span>computeEntropicEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::energyCalculator::computeEntropicEnergy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergyUp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergyDown</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isConstraintMagnetization</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>temperature</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afd64fdb6845dc5c9c4e5e41264cc1314" name="afd64fdb6845dc5c9c4e5e41264cc1314"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afd64fdb6845dc5c9c4e5e41264cc1314">&#9670;&#160;</a></span>computeXCEnergyTerms()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::energyCalculator::computeXCEnergyTerms </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1exc_manager.html">excManager</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>excManagerPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>densityInValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>densityOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradDensityInValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradDensityOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>exchangeEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>correlationEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>excCorrPotentialTimesRho</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4cdda59d285916318065c10827cedf46" name="a4cdda59d285916318065c10827cedf46"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4cdda59d285916318065c10827cedf46">&#9670;&#160;</a></span>computeXCEnergyTermsSpinPolarized()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::energyCalculator::computeXCEnergyTermsSpinPolarized </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1exc_manager.html">excManager</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>excManagerPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>densityInValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>densityOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradDensityInValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradDensityOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>exchangeEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>correlationEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>excCorrPotentialTimesRho</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a26fd1b1a0475afbf9d5f9e744a56a397" name="a26fd1b1a0475afbf9d5f9e744a56a397"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a26fd1b1a0475afbf9d5f9e744a56a397">&#9670;&#160;</a></span>d_dftParams</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a>&amp; dftfe::energyCalculator::d_dftParams</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a11079032ba12a67208ec91c097b8c4c5" name="a11079032ba12a67208ec91c097b8c4c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a11079032ba12a67208ec91c097b8c4c5">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::energyCalculator::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0243ca08b6409435a60660953ddda4a2" name="a0243ca08b6409435a60660953ddda4a2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0243ca08b6409435a60660953ddda4a2">&#9670;&#160;</a></span>interBandGroupComm</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::energyCalculator::interBandGroupComm</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a41ec32dc83b3a8b479fbdd93ca195a98" name="a41ec32dc83b3a8b479fbdd93ca195a98"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a41ec32dc83b3a8b479fbdd93ca195a98">&#9670;&#160;</a></span>interpoolcomm</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::energyCalculator::interpoolcomm</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9f3a459deb097a947ab704d1557c43c5" name="a9f3a459deb097a947ab704d1557c43c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9f3a459deb097a947ab704d1557c43c5">&#9670;&#160;</a></span>mpi_communicator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::energyCalculator::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5e844a8417fc8d2af6b8a5df62db1fed" name="a5e844a8417fc8d2af6b8a5df62db1fed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5e844a8417fc8d2af6b8a5df62db1fed">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream dftfe::energyCalculator::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>parallel message stream </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="energy_calculator_8h_source.html">energyCalculator.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/classdftfe_1_1exc_density_base_class-members.html b/classdftfe_1_1exc_density_base_class-members.html
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::excDensityBaseClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a86691254caff4cbc82ea2a5300f8c3dc">computeDensityBasedEnergyDensity</a>(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::vector&lt; double &gt; &amp;outputExchangeEnergyDensity, std::vector&lt; double &gt; &amp;outputCorrEnergyDensity) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ae4c3fb6a4e629abd478353c9a927bd12">computeDensityBasedFxc</a>(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2ExchangeEnergy, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2CorrEnergy) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a8f53adc86d6f28ec0ca340120dac7070">computeDensityBasedVxc</a>(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerExchangeEnergy, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerCorrEnergy) const =0</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad216c19787dbf919828579db6c22147f">d_familyType</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad3d25095266a10622860e3ef598a04bc">d_isSpinPolarized</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">excDensityBaseClass</a>(bool isSpinPolarized)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a9b5ca7a22a8dde0649ef0bceae56875c">getDensityBasedFamilyType</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"></td></tr>
+</table></div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pro-attribs">Protected Attributes</a> &#124;
+<a href="classdftfe_1_1exc_density_base_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::excDensityBaseClass Class Reference<span class="mlabels"><span class="mlabel">abstract</span></span></div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="exc_density_base_class_8h_source.html">excDensityBaseClass.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::excDensityBaseClass:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1exc_density_base_class.png" usemap="#dftfe::excDensityBaseClass_map" alt=""/>
+  <map id="dftfe::excDensityBaseClass_map" name="dftfe::excDensityBaseClass_map">
+<area href="classdftfe_1_1exc_density_g_g_a_class.html" alt="dftfe::excDensityGGAClass" shape="rect" coords="0,56,164,80"/>
+<area href="classdftfe_1_1exc_density_l_d_a_class.html" alt="dftfe::excDensityLDAClass" shape="rect" coords="174,56,338,80"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a99433e2dcb5c164d2df7bb2870db8c43" id="r_a99433e2dcb5c164d2df7bb2870db8c43"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a99433e2dcb5c164d2df7bb2870db8c43">excDensityBaseClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>)</td></tr>
+<tr class="separator:a99433e2dcb5c164d2df7bb2870db8c43"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a86691254caff4cbc82ea2a5300f8c3dc" id="r_a86691254caff4cbc82ea2a5300f8c3dc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a86691254caff4cbc82ea2a5300f8c3dc">computeDensityBasedEnergyDensity</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputExchangeEnergyDensity</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputCorrEnergyDensity</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="separator:a86691254caff4cbc82ea2a5300f8c3dc"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8f53adc86d6f28ec0ca340120dac7070" id="r_a8f53adc86d6f28ec0ca340120dac7070"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8f53adc86d6f28ec0ca340120dac7070">computeDensityBasedVxc</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>, std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputDerExchangeEnergy</a>, std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputDerCorrEnergy</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="separator:a8f53adc86d6f28ec0ca340120dac7070"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae4c3fb6a4e629abd478353c9a927bd12" id="r_ae4c3fb6a4e629abd478353c9a927bd12"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae4c3fb6a4e629abd478353c9a927bd12">computeDensityBasedFxc</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>, std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2ExchangeEnergy</a>, std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2CorrEnergy</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="separator:ae4c3fb6a4e629abd478353c9a927bd12"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9b5ca7a22a8dde0649ef0bceae56875c" id="r_a9b5ca7a22a8dde0649ef0bceae56875c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9b5ca7a22a8dde0649ef0bceae56875c">getDensityBasedFamilyType</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a9b5ca7a22a8dde0649ef0bceae56875c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pro-attribs" name="pro-attribs"></a>
+Protected Attributes</h2></td></tr>
+<tr class="memitem:ad216c19787dbf919828579db6c22147f" id="r_ad216c19787dbf919828579db6c22147f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad216c19787dbf919828579db6c22147f">d_familyType</a></td></tr>
+<tr class="separator:ad216c19787dbf919828579db6c22147f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad3d25095266a10622860e3ef598a04bc" id="r_ad3d25095266a10622860e3ef598a04bc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad3d25095266a10622860e3ef598a04bc">d_isSpinPolarized</a></td></tr>
+<tr class="separator:ad3d25095266a10622860e3ef598a04bc"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a99433e2dcb5c164d2df7bb2870db8c43" name="a99433e2dcb5c164d2df7bb2870db8c43"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a99433e2dcb5c164d2df7bb2870db8c43">&#9670;&#160;</a></span>excDensityBaseClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excDensityBaseClass::excDensityBaseClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a86691254caff4cbc82ea2a5300f8c3dc" name="a86691254caff4cbc82ea2a5300f8c3dc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a86691254caff4cbc82ea2a5300f8c3dc">&#9670;&#160;</a></span>computeDensityBasedEnergyDensity()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excDensityBaseClass::computeDensityBasedEnergyDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sizeInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputExchangeEnergyDensity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputCorrEnergyDensity</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a47d9245c0218f296212e3b619339f45d">dftfe::excDensityGGAClass</a>, and <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a211cba15562570d14f0dc1939245b426">dftfe::excDensityLDAClass</a>.</p>
+
+</div>
+</div>
+<a id="ae4c3fb6a4e629abd478353c9a927bd12" name="ae4c3fb6a4e629abd478353c9a927bd12"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae4c3fb6a4e629abd478353c9a927bd12">&#9670;&#160;</a></span>computeDensityBasedFxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excDensityBaseClass::computeDensityBasedFxc </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sizeInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDer2ExchangeEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDer2CorrEnergy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a7c17e563a21fe71e85c2c7b32fd76af5">dftfe::excDensityGGAClass</a>, and <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#ae989036a9c41bae6608e42b10a5b5a79">dftfe::excDensityLDAClass</a>.</p>
+
+</div>
+</div>
+<a id="a8f53adc86d6f28ec0ca340120dac7070" name="a8f53adc86d6f28ec0ca340120dac7070"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8f53adc86d6f28ec0ca340120dac7070">&#9670;&#160;</a></span>computeDensityBasedVxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excDensityBaseClass::computeDensityBasedVxc </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sizeInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDerExchangeEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDerCorrEnergy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a1abd24bdd7e5221a62a11e78f82a4377">dftfe::excDensityGGAClass</a>, and <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#af135a1d6ae95e20b76f038afae56f539">dftfe::excDensityLDAClass</a>.</p>
+
+</div>
+</div>
+<a id="a9b5ca7a22a8dde0649ef0bceae56875c" name="a9b5ca7a22a8dde0649ef0bceae56875c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9b5ca7a22a8dde0649ef0bceae56875c">&#9670;&#160;</a></span>getDensityBasedFamilyType()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a> dftfe::excDensityBaseClass::getDensityBasedFamilyType </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="ad216c19787dbf919828579db6c22147f" name="ad216c19787dbf919828579db6c22147f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad216c19787dbf919828579db6c22147f">&#9670;&#160;</a></span>d_familyType</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a> dftfe::excDensityBaseClass::d_familyType</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad3d25095266a10622860e3ef598a04bc" name="ad3d25095266a10622860e3ef598a04bc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad3d25095266a10622860e3ef598a04bc">&#9670;&#160;</a></span>d_isSpinPolarized</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::excDensityBaseClass::d_isSpinPolarized</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="exc_density_base_class_8h_source.html">excDensityBaseClass.h</a></li>
+</ul>
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+<title>DFT-FE: Member List</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::excDensityGGAClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a47d9245c0218f296212e3b619339f45d">computeDensityBasedEnergyDensity</a>(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::vector&lt; double &gt; &amp;outputExchangeEnergyDensity, std::vector&lt; double &gt; &amp;outputCorrEnergyDensity) const override</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a7c17e563a21fe71e85c2c7b32fd76af5">computeDensityBasedFxc</a>(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2ExchangeEnergy, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2CorrEnergy) const override</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a1abd24bdd7e5221a62a11e78f82a4377">computeDensityBasedVxc</a>(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerExchangeEnergy, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerCorrEnergy) const override</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad216c19787dbf919828579db6c22147f">d_familyType</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a17d3e0016d39543da8ddfe8bc8e7e0dd">d_funcCPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a1e07c2543a430bb0557c128abef3080e">d_funcXPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad3d25095266a10622860e3ef598a04bc">d_isSpinPolarized</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#ac9bfea193be431af9c0d758e29328719">d_NNGGAPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">excDensityBaseClass</a>(bool isSpinPolarized)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#abea3bf26e00a36a9f85671be95979d65">excDensityGGAClass</a>(xc_func_type *funcXPtr, xc_func_type *funcCPtr, bool isSpinPolarized, bool scaleExchange, bool computeCorrelation, double scaleExchangeFactor)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#ae802a501a958de43cebcf057bbc81bca">excDensityGGAClass</a>(xc_func_type *funcXPtr, xc_func_type *funcCPtr, bool isSpinPolarized, std::string modelXCInputFile, bool scaleExchange, bool computeCorrelation, double scaleExchangeFactor)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a9b5ca7a22a8dde0649ef0bceae56875c">getDensityBasedFamilyType</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a9c1b9d85b9fa1912d29f603ceed2db33">~excDensityGGAClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">excDensityGGAClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1exc_density_g_g_a_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::excDensityGGAClass Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="exc_density_g_g_a_class_8h_source.html">excDensityGGAClass.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::excDensityGGAClass:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1exc_density_g_g_a_class.png" usemap="#dftfe::excDensityGGAClass_map" alt=""/>
+  <map id="dftfe::excDensityGGAClass_map" name="dftfe::excDensityGGAClass_map">
+<area href="classdftfe_1_1exc_density_base_class.html" alt="dftfe::excDensityBaseClass" shape="rect" coords="0,0,164,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:abea3bf26e00a36a9f85671be95979d65" id="r_abea3bf26e00a36a9f85671be95979d65"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#abea3bf26e00a36a9f85671be95979d65">excDensityGGAClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">funcXPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">funcCPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchange</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">computeCorrelation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchangeFactor</a>)</td></tr>
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+<tr class="separator:a1abd24bdd7e5221a62a11e78f82a4377"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a7c17e563a21fe71e85c2c7b32fd76af5"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:a99433e2dcb5c164d2df7bb2870db8c43 inherit pub_methods_classdftfe_1_1exc_density_base_class" id="r_a99433e2dcb5c164d2df7bb2870db8c43"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">excDensityBaseClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>)</td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
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+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1exc_density_base_class"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1exc_density_base_class')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td></tr>
+<tr class="memitem:ad216c19787dbf919828579db6c22147f inherit pro_attribs_classdftfe_1_1exc_density_base_class" id="r_ad216c19787dbf919828579db6c22147f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad216c19787dbf919828579db6c22147f">d_familyType</a></td></tr>
+<tr class="separator:ad216c19787dbf919828579db6c22147f inherit pro_attribs_classdftfe_1_1exc_density_base_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad3d25095266a10622860e3ef598a04bc inherit pro_attribs_classdftfe_1_1exc_density_base_class" id="r_ad3d25095266a10622860e3ef598a04bc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad3d25095266a10622860e3ef598a04bc">d_isSpinPolarized</a></td></tr>
+<tr class="separator:ad3d25095266a10622860e3ef598a04bc inherit pro_attribs_classdftfe_1_1exc_density_base_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="abea3bf26e00a36a9f85671be95979d65" name="abea3bf26e00a36a9f85671be95979d65"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abea3bf26e00a36a9f85671be95979d65">&#9670;&#160;</a></span>excDensityGGAClass() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excDensityGGAClass::excDensityGGAClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *</td>          <td class="paramname"><span class="paramname"><em>funcXPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *</td>          <td class="paramname"><span class="paramname"><em>funcCPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeCorrelation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchangeFactor</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae802a501a958de43cebcf057bbc81bca" name="ae802a501a958de43cebcf057bbc81bca"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae802a501a958de43cebcf057bbc81bca">&#9670;&#160;</a></span>excDensityGGAClass() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excDensityGGAClass::excDensityGGAClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *</td>          <td class="paramname"><span class="paramname"><em>funcXPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *</td>          <td class="paramname"><span class="paramname"><em>funcCPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>modelXCInputFile</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeCorrelation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchangeFactor</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9c1b9d85b9fa1912d29f603ceed2db33" name="a9c1b9d85b9fa1912d29f603ceed2db33"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9c1b9d85b9fa1912d29f603ceed2db33">&#9670;&#160;</a></span>~excDensityGGAClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excDensityGGAClass::~excDensityGGAClass </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a47d9245c0218f296212e3b619339f45d" name="a47d9245c0218f296212e3b619339f45d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a47d9245c0218f296212e3b619339f45d">&#9670;&#160;</a></span>computeDensityBasedEnergyDensity()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excDensityGGAClass::computeDensityBasedEnergyDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sizeInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputExchangeEnergyDensity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputCorrEnergyDensity</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1exc_density_base_class.html#a86691254caff4cbc82ea2a5300f8c3dc">dftfe::excDensityBaseClass</a>.</p>
+
+</div>
+</div>
+<a id="a7c17e563a21fe71e85c2c7b32fd76af5" name="a7c17e563a21fe71e85c2c7b32fd76af5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c17e563a21fe71e85c2c7b32fd76af5">&#9670;&#160;</a></span>computeDensityBasedFxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excDensityGGAClass::computeDensityBasedFxc </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sizeInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDer2ExchangeEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDer2CorrEnergy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1exc_density_base_class.html#ae4c3fb6a4e629abd478353c9a927bd12">dftfe::excDensityBaseClass</a>.</p>
+
+</div>
+</div>
+<a id="a1abd24bdd7e5221a62a11e78f82a4377" name="a1abd24bdd7e5221a62a11e78f82a4377"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1abd24bdd7e5221a62a11e78f82a4377">&#9670;&#160;</a></span>computeDensityBasedVxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excDensityGGAClass::computeDensityBasedVxc </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sizeInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDerExchangeEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDerCorrEnergy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1exc_density_base_class.html#a8f53adc86d6f28ec0ca340120dac7070">dftfe::excDensityBaseClass</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a17d3e0016d39543da8ddfe8bc8e7e0dd" name="a17d3e0016d39543da8ddfe8bc8e7e0dd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a17d3e0016d39543da8ddfe8bc8e7e0dd">&#9670;&#160;</a></span>d_funcCPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a>* dftfe::excDensityGGAClass::d_funcCPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1e07c2543a430bb0557c128abef3080e" name="a1e07c2543a430bb0557c128abef3080e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1e07c2543a430bb0557c128abef3080e">&#9670;&#160;</a></span>d_funcXPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a>* dftfe::excDensityGGAClass::d_funcXPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac9bfea193be431af9c0d758e29328719" name="ac9bfea193be431af9c0d758e29328719"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac9bfea193be431af9c0d758e29328719">&#9670;&#160;</a></span>d_NNGGAPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NNGGA</a>* dftfe::excDensityGGAClass::d_NNGGAPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="exc_density_g_g_a_class_8h_source.html">excDensityGGAClass.h</a></li>
+</ul>
+</div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">excDensityLDAClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::excDensityLDAClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a211cba15562570d14f0dc1939245b426">computeDensityBasedEnergyDensity</a>(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::vector&lt; double &gt; &amp;outputExchangeEnergyDensity, std::vector&lt; double &gt; &amp;outputCorrEnergyDensity) const override</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#ae989036a9c41bae6608e42b10a5b5a79">computeDensityBasedFxc</a>(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2ExchangeEnergy, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2CorrEnergy) const override</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#af135a1d6ae95e20b76f038afae56f539">computeDensityBasedVxc</a>(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerExchangeEnergy, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerCorrEnergy) const override</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad216c19787dbf919828579db6c22147f">d_familyType</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a2576c1af9bc8a54fc24cc212ab644de1">d_funcCPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#ac209e690fa6c1d235cbe5846dfe3aa98">d_funcXPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad3d25095266a10622860e3ef598a04bc">d_isSpinPolarized</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#acb12cd960799bf3752fabb344da73df6">d_NNLDAPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">excDensityBaseClass</a>(bool isSpinPolarized)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a69cefe1e33ae070448ed32c34aa71939">excDensityLDAClass</a>(xc_func_type *funcXPtr, xc_func_type *funcCPtr, bool isSpinPolarized, bool scaleExchange, bool computeCorrelation, double scaleExchangeFactor)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a1fc2b191d178dd3046127dfca8664705">excDensityLDAClass</a>(xc_func_type *funcXPtr, xc_func_type *funcCPtr, bool isSpinPolarized, std::string modelXCInputFile, bool scaleExchange, bool computeCorrelation, double scaleExchangeFactor)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a9b5ca7a22a8dde0649ef0bceae56875c">getDensityBasedFamilyType</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a27c8a894cc14c5db9c25fec22939b47c">~excDensityLDAClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></td><td class="entry"></td></tr>
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diff --git a/classdftfe_1_1exc_density_l_d_a_class.html b/classdftfe_1_1exc_density_l_d_a_class.html
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+<title>DFT-FE: dftfe::excDensityLDAClass Class Reference</title>
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">excDensityLDAClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1exc_density_l_d_a_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::excDensityLDAClass Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="exc_density_l_d_a_class_8h_source.html">excDensityLDAClass.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::excDensityLDAClass:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1exc_density_l_d_a_class.png" usemap="#dftfe::excDensityLDAClass_map" alt=""/>
+  <map id="dftfe::excDensityLDAClass_map" name="dftfe::excDensityLDAClass_map">
+<area href="classdftfe_1_1exc_density_base_class.html" alt="dftfe::excDensityBaseClass" shape="rect" coords="0,0,164,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a69cefe1e33ae070448ed32c34aa71939" id="r_a69cefe1e33ae070448ed32c34aa71939"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a69cefe1e33ae070448ed32c34aa71939">excDensityLDAClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">funcXPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">funcCPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchange</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">computeCorrelation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchangeFactor</a>)</td></tr>
+<tr class="separator:a69cefe1e33ae070448ed32c34aa71939"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1fc2b191d178dd3046127dfca8664705" id="r_a1fc2b191d178dd3046127dfca8664705"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1fc2b191d178dd3046127dfca8664705">excDensityLDAClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">funcXPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">funcCPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>, std::string modelXCInputFile, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchange</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">computeCorrelation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchangeFactor</a>)</td></tr>
+<tr class="separator:a1fc2b191d178dd3046127dfca8664705"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a27c8a894cc14c5db9c25fec22939b47c" id="r_a27c8a894cc14c5db9c25fec22939b47c"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a27c8a894cc14c5db9c25fec22939b47c">~excDensityLDAClass</a> ()</td></tr>
+<tr class="separator:a27c8a894cc14c5db9c25fec22939b47c"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a211cba15562570d14f0dc1939245b426"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af135a1d6ae95e20b76f038afae56f539" id="r_af135a1d6ae95e20b76f038afae56f539"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af135a1d6ae95e20b76f038afae56f539">computeDensityBasedVxc</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>, std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputDerExchangeEnergy</a>, std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputDerCorrEnergy</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="separator:af135a1d6ae95e20b76f038afae56f539"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae989036a9c41bae6608e42b10a5b5a79" id="r_ae989036a9c41bae6608e42b10a5b5a79"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae989036a9c41bae6608e42b10a5b5a79">computeDensityBasedFxc</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>, std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2ExchangeEnergy</a>, std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2CorrEnergy</a>) <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">override</a></td></tr>
+<tr class="separator:ae989036a9c41bae6608e42b10a5b5a79"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1exc_density_base_class"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1exc_density_base_class')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td></tr>
+<tr class="memitem:a99433e2dcb5c164d2df7bb2870db8c43 inherit pub_methods_classdftfe_1_1exc_density_base_class" id="r_a99433e2dcb5c164d2df7bb2870db8c43"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">excDensityBaseClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>)</td></tr>
+<tr class="separator:a99433e2dcb5c164d2df7bb2870db8c43 inherit pub_methods_classdftfe_1_1exc_density_base_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9b5ca7a22a8dde0649ef0bceae56875c inherit pub_methods_classdftfe_1_1exc_density_base_class" id="r_a9b5ca7a22a8dde0649ef0bceae56875c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_density_base_class.html#a9b5ca7a22a8dde0649ef0bceae56875c">getDensityBasedFamilyType</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a9b5ca7a22a8dde0649ef0bceae56875c inherit pub_methods_classdftfe_1_1exc_density_base_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:acb12cd960799bf3752fabb344da73df6" id="r_acb12cd960799bf3752fabb344da73df6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NNLDA</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#acb12cd960799bf3752fabb344da73df6">d_NNLDAPtr</a></td></tr>
+<tr class="separator:acb12cd960799bf3752fabb344da73df6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac209e690fa6c1d235cbe5846dfe3aa98" id="r_ac209e690fa6c1d235cbe5846dfe3aa98"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac209e690fa6c1d235cbe5846dfe3aa98">d_funcXPtr</a></td></tr>
+<tr class="separator:ac209e690fa6c1d235cbe5846dfe3aa98"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2576c1af9bc8a54fc24cc212ab644de1" id="r_a2576c1af9bc8a54fc24cc212ab644de1"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2576c1af9bc8a54fc24cc212ab644de1">d_funcCPtr</a></td></tr>
+<tr class="separator:a2576c1af9bc8a54fc24cc212ab644de1"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pro_attribs_classdftfe_1_1exc_density_base_class"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pro_attribs_classdftfe_1_1exc_density_base_class')"><img src="closed.png" alt="-"/>&#160;Protected Attributes inherited from <a class="el" href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></td></tr>
+<tr class="memitem:ad216c19787dbf919828579db6c22147f inherit pro_attribs_classdftfe_1_1exc_density_base_class" id="r_ad216c19787dbf919828579db6c22147f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad216c19787dbf919828579db6c22147f">d_familyType</a></td></tr>
+<tr class="separator:ad216c19787dbf919828579db6c22147f inherit pro_attribs_classdftfe_1_1exc_density_base_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad3d25095266a10622860e3ef598a04bc inherit pro_attribs_classdftfe_1_1exc_density_base_class" id="r_ad3d25095266a10622860e3ef598a04bc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_density_base_class.html#ad3d25095266a10622860e3ef598a04bc">d_isSpinPolarized</a></td></tr>
+<tr class="separator:ad3d25095266a10622860e3ef598a04bc inherit pro_attribs_classdftfe_1_1exc_density_base_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a69cefe1e33ae070448ed32c34aa71939" name="a69cefe1e33ae070448ed32c34aa71939"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a69cefe1e33ae070448ed32c34aa71939">&#9670;&#160;</a></span>excDensityLDAClass() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excDensityLDAClass::excDensityLDAClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *</td>          <td class="paramname"><span class="paramname"><em>funcXPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *</td>          <td class="paramname"><span class="paramname"><em>funcCPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeCorrelation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchangeFactor</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1fc2b191d178dd3046127dfca8664705" name="a1fc2b191d178dd3046127dfca8664705"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1fc2b191d178dd3046127dfca8664705">&#9670;&#160;</a></span>excDensityLDAClass() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excDensityLDAClass::excDensityLDAClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *</td>          <td class="paramname"><span class="paramname"><em>funcXPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *</td>          <td class="paramname"><span class="paramname"><em>funcCPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>modelXCInputFile</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeCorrelation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchangeFactor</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a27c8a894cc14c5db9c25fec22939b47c" name="a27c8a894cc14c5db9c25fec22939b47c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a27c8a894cc14c5db9c25fec22939b47c">&#9670;&#160;</a></span>~excDensityLDAClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excDensityLDAClass::~excDensityLDAClass </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a211cba15562570d14f0dc1939245b426" name="a211cba15562570d14f0dc1939245b426"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a211cba15562570d14f0dc1939245b426">&#9670;&#160;</a></span>computeDensityBasedEnergyDensity()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excDensityLDAClass::computeDensityBasedEnergyDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sizeInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputExchangeEnergyDensity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputCorrEnergyDensity</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1exc_density_base_class.html#a86691254caff4cbc82ea2a5300f8c3dc">dftfe::excDensityBaseClass</a>.</p>
+
+</div>
+</div>
+<a id="ae989036a9c41bae6608e42b10a5b5a79" name="ae989036a9c41bae6608e42b10a5b5a79"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae989036a9c41bae6608e42b10a5b5a79">&#9670;&#160;</a></span>computeDensityBasedFxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excDensityLDAClass::computeDensityBasedFxc </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sizeInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDer2ExchangeEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDer2CorrEnergy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1exc_density_base_class.html#ae4c3fb6a4e629abd478353c9a927bd12">dftfe::excDensityBaseClass</a>.</p>
+
+</div>
+</div>
+<a id="af135a1d6ae95e20b76f038afae56f539" name="af135a1d6ae95e20b76f038afae56f539"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af135a1d6ae95e20b76f038afae56f539">&#9670;&#160;</a></span>computeDensityBasedVxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excDensityLDAClass::computeDensityBasedVxc </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sizeInput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDerExchangeEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>outputDerCorrEnergy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1exc_density_base_class.html#a8f53adc86d6f28ec0ca340120dac7070">dftfe::excDensityBaseClass</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a2576c1af9bc8a54fc24cc212ab644de1" name="a2576c1af9bc8a54fc24cc212ab644de1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2576c1af9bc8a54fc24cc212ab644de1">&#9670;&#160;</a></span>d_funcCPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a>* dftfe::excDensityLDAClass::d_funcCPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac209e690fa6c1d235cbe5846dfe3aa98" name="ac209e690fa6c1d235cbe5846dfe3aa98"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac209e690fa6c1d235cbe5846dfe3aa98">&#9670;&#160;</a></span>d_funcXPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a>* dftfe::excDensityLDAClass::d_funcXPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acb12cd960799bf3752fabb344da73df6" name="acb12cd960799bf3752fabb344da73df6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acb12cd960799bf3752fabb344da73df6">&#9670;&#160;</a></span>d_NNLDAPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NNLDA</a>* dftfe::excDensityLDAClass::d_NNLDAPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="exc_density_l_d_a_class_8h_source.html">excDensityLDAClass.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/classdftfe_1_1exc_manager-members.html b/classdftfe_1_1exc_manager-members.html
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+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Member List</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+/* @license-end */
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+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
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+     onmouseout="return searchBox.OnSearchSelectHide()"
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+</div>
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+<!-- iframe showing the search results (closed by default) -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
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+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_manager.html">excManager</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::excManager Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#ab757060667a98e7fe4bdf7b8991fe33e">clear</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a0373d0ec7f9264f7bdd09accd83a927d">d_excDensityObjPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a3b91244f66e77473a0c459429cb72eca">d_excWavefunctionObjPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a199ab9aacf7bb1a16820e8fbda1d76aa">d_funcCPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a7fb0af37538a1ace097224b00f229b50">d_funcXPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#aa920e72cc6c3e25ead723ab1ca185d18">excManager</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a184b92ea85cc12067e65004de966c368">getDensityBasedFamilyType</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a5816a49dfd654776d02fd6f086d7e92f">getExcDensityObj</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a800046c51d5e1c7e8dd5129cfc55d918">getExcDensityObj</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#aa285dc0dc1c88ee87d037827f4754836">getExcWavefunctionObj</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a1c68b33e1927e8aaa7a75c3240f25298">getExcWavefunctionObj</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a2c87a6c0f6fc4b892814c422ecdfac4a">getWavefunctionBasedFamilyType</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#afe95bcfcdb880be57fe39cc65c74d4a3">init</a>(unsigned int xc_id, bool isSpinPolarized, unsigned int exxFactor, bool scaleExchange, unsigned int scaleExchangeFactor, bool computeCorrelation, std::string modelXCInputFile)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html#a2c1c882fed406b750f88144231cc5a9b">~excManager</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td><td class="entry"></td></tr>
+</table></div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/classdftfe_1_1exc_manager.html b/classdftfe_1_1exc_manager.html
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+<title>DFT-FE: dftfe::excManager Class Reference</title>
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+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_manager.html">excManager</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1exc_manager-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::excManager Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="exc_manager_8h_source.html">excManager.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:aa920e72cc6c3e25ead723ab1ca185d18" id="r_aa920e72cc6c3e25ead723ab1ca185d18"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa920e72cc6c3e25ead723ab1ca185d18">excManager</a> ()</td></tr>
+<tr class="memdesc:aa920e72cc6c3e25ead723ab1ca185d18"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:aa920e72cc6c3e25ead723ab1ca185d18"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2c1c882fed406b750f88144231cc5a9b" id="r_a2c1c882fed406b750f88144231cc5a9b"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2c1c882fed406b750f88144231cc5a9b">~excManager</a> ()</td></tr>
+<tr class="memdesc:a2c1c882fed406b750f88144231cc5a9b"><td class="mdescLeft">&#160;</td><td class="mdescRight">destructor  <br /></td></tr>
+<tr class="separator:a2c1c882fed406b750f88144231cc5a9b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab757060667a98e7fe4bdf7b8991fe33e" id="r_ab757060667a98e7fe4bdf7b8991fe33e"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab757060667a98e7fe4bdf7b8991fe33e">clear</a> ()</td></tr>
+<tr class="separator:ab757060667a98e7fe4bdf7b8991fe33e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afe95bcfcdb880be57fe39cc65c74d4a3" id="r_afe95bcfcdb880be57fe39cc65c74d4a3"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#afe95bcfcdb880be57fe39cc65c74d4a3">init</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> xc_id, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">exxFactor</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchange</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchangeFactor</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">computeCorrelation</a>, std::string modelXCInputFile)</td></tr>
+<tr class="separator:afe95bcfcdb880be57fe39cc65c74d4a3"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a184b92ea85cc12067e65004de966c368" id="r_a184b92ea85cc12067e65004de966c368"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a184b92ea85cc12067e65004de966c368">getDensityBasedFamilyType</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a184b92ea85cc12067e65004de966c368"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2c87a6c0f6fc4b892814c422ecdfac4a" id="r_a2c87a6c0f6fc4b892814c422ecdfac4a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2c87a6c0f6fc4b892814c422ecdfac4a">getWavefunctionBasedFamilyType</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a2c87a6c0f6fc4b892814c422ecdfac4a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a5816a49dfd654776d02fd6f086d7e92f" id="r_a5816a49dfd654776d02fd6f086d7e92f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a5816a49dfd654776d02fd6f086d7e92f">getExcDensityObj</a> ()</td></tr>
+<tr class="separator:a5816a49dfd654776d02fd6f086d7e92f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa285dc0dc1c88ee87d037827f4754836" id="r_aa285dc0dc1c88ee87d037827f4754836"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa285dc0dc1c88ee87d037827f4754836">getExcWavefunctionObj</a> ()</td></tr>
+<tr class="separator:aa285dc0dc1c88ee87d037827f4754836"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a800046c51d5e1c7e8dd5129cfc55d918" id="r_a800046c51d5e1c7e8dd5129cfc55d918"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a800046c51d5e1c7e8dd5129cfc55d918">getExcDensityObj</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a800046c51d5e1c7e8dd5129cfc55d918"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1c68b33e1927e8aaa7a75c3240f25298" id="r_a1c68b33e1927e8aaa7a75c3240f25298"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1c68b33e1927e8aaa7a75c3240f25298">getExcWavefunctionObj</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a1c68b33e1927e8aaa7a75c3240f25298"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a7fb0af37538a1ace097224b00f229b50" id="r_a7fb0af37538a1ace097224b00f229b50"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7fb0af37538a1ace097224b00f229b50">d_funcXPtr</a></td></tr>
+<tr class="memdesc:a7fb0af37538a1ace097224b00f229b50"><td class="mdescLeft">&#160;</td><td class="mdescRight">objects for various exchange-correlations (from libxc package)  <br /></td></tr>
+<tr class="separator:a7fb0af37538a1ace097224b00f229b50"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a199ab9aacf7bb1a16820e8fbda1d76aa" id="r_a199ab9aacf7bb1a16820e8fbda1d76aa"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a199ab9aacf7bb1a16820e8fbda1d76aa">d_funcCPtr</a></td></tr>
+<tr class="separator:a199ab9aacf7bb1a16820e8fbda1d76aa"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0373d0ec7f9264f7bdd09accd83a927d" id="r_a0373d0ec7f9264f7bdd09accd83a927d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a0373d0ec7f9264f7bdd09accd83a927d">d_excDensityObjPtr</a></td></tr>
+<tr class="separator:a0373d0ec7f9264f7bdd09accd83a927d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a3b91244f66e77473a0c459429cb72eca" id="r_a3b91244f66e77473a0c459429cb72eca"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3b91244f66e77473a0c459429cb72eca">d_excWavefunctionObjPtr</a></td></tr>
+<tr class="separator:a3b91244f66e77473a0c459429cb72eca"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="aa920e72cc6c3e25ead723ab1ca185d18" name="aa920e72cc6c3e25ead723ab1ca185d18"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa920e72cc6c3e25ead723ab1ca185d18">&#9670;&#160;</a></span>excManager()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excManager::excManager </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<a id="a2c1c882fed406b750f88144231cc5a9b" name="a2c1c882fed406b750f88144231cc5a9b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2c1c882fed406b750f88144231cc5a9b">&#9670;&#160;</a></span>~excManager()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excManager::~excManager </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>destructor </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="ab757060667a98e7fe4bdf7b8991fe33e" name="ab757060667a98e7fe4bdf7b8991fe33e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab757060667a98e7fe4bdf7b8991fe33e">&#9670;&#160;</a></span>clear()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excManager::clear </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a184b92ea85cc12067e65004de966c368" name="a184b92ea85cc12067e65004de966c368"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a184b92ea85cc12067e65004de966c368">&#9670;&#160;</a></span>getDensityBasedFamilyType()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a> dftfe::excManager::getDensityBasedFamilyType </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5816a49dfd654776d02fd6f086d7e92f" name="a5816a49dfd654776d02fd6f086d7e92f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5816a49dfd654776d02fd6f086d7e92f">&#9670;&#160;</a></span>getExcDensityObj() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a> * dftfe::excManager::getExcDensityObj </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a800046c51d5e1c7e8dd5129cfc55d918" name="a800046c51d5e1c7e8dd5129cfc55d918"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a800046c51d5e1c7e8dd5129cfc55d918">&#9670;&#160;</a></span>getExcDensityObj() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a> * dftfe::excManager::getExcDensityObj </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa285dc0dc1c88ee87d037827f4754836" name="aa285dc0dc1c88ee87d037827f4754836"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa285dc0dc1c88ee87d037827f4754836">&#9670;&#160;</a></span>getExcWavefunctionObj() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a> * dftfe::excManager::getExcWavefunctionObj </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1c68b33e1927e8aaa7a75c3240f25298" name="a1c68b33e1927e8aaa7a75c3240f25298"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1c68b33e1927e8aaa7a75c3240f25298">&#9670;&#160;</a></span>getExcWavefunctionObj() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a> * dftfe::excManager::getExcWavefunctionObj </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2c87a6c0f6fc4b892814c422ecdfac4a" name="a2c87a6c0f6fc4b892814c422ecdfac4a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2c87a6c0f6fc4b892814c422ecdfac4a">&#9670;&#160;</a></span>getWavefunctionBasedFamilyType()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a> dftfe::excManager::getWavefunctionBasedFamilyType </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afe95bcfcdb880be57fe39cc65c74d4a3" name="afe95bcfcdb880be57fe39cc65c74d4a3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afe95bcfcdb880be57fe39cc65c74d4a3">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excManager::init </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>xc_id</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>exxFactor</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>scaleExchangeFactor</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeCorrelation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>modelXCInputFile</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a0373d0ec7f9264f7bdd09accd83a927d" name="a0373d0ec7f9264f7bdd09accd83a927d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0373d0ec7f9264f7bdd09accd83a927d">&#9670;&#160;</a></span>d_excDensityObjPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a>* dftfe::excManager::d_excDensityObjPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3b91244f66e77473a0c459429cb72eca" name="a3b91244f66e77473a0c459429cb72eca"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3b91244f66e77473a0c459429cb72eca">&#9670;&#160;</a></span>d_excWavefunctionObjPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a>* dftfe::excManager::d_excWavefunctionObjPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a199ab9aacf7bb1a16820e8fbda1d76aa" name="a199ab9aacf7bb1a16820e8fbda1d76aa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a199ab9aacf7bb1a16820e8fbda1d76aa">&#9670;&#160;</a></span>d_funcCPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a>* dftfe::excManager::d_funcCPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7fb0af37538a1ace097224b00f229b50" name="a7fb0af37538a1ace097224b00f229b50"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7fb0af37538a1ace097224b00f229b50">&#9670;&#160;</a></span>d_funcXPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a>* dftfe::excManager::d_funcXPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>objects for various exchange-correlations (from libxc package) </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="exc_manager_8h_source.html">excManager.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/classdftfe_1_1exc_wavefunction_base_class-members.html b/classdftfe_1_1exc_wavefunction_base_class-members.html
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::excWavefunctionBaseClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a5290a31b8b9289da921fa5a12220d337">applyWaveFunctionDependentVxc</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#af68e3fda8e202c167a35fadd778de170">computeWaveFunctionDependentExcEnergy</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a059aa323a2a2f091e475a4acbce68169">d_isSpinPolarized</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a94d7a8affdc9deea29574d636898f6d5">d_wavefunctionFamilyType</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#aedada949ec36757aef0d9fa0764edf42">excWavefunctionBaseClass</a>(bool isSpinPolarized)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a83fc31bce9a012e0466c8a282cbe7a1a">getWavefunctionBasedFamilyType</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a8a585768d28efc491d74ea4824d7d989">updateWaveFunctionDependentVxc</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a98e3d223e71bb66fa177c753601b73ba">~excWavefunctionBaseClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+</table></div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</table>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pro-attribs">Protected Attributes</a> &#124;
+<a href="classdftfe_1_1exc_wavefunction_base_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::excWavefunctionBaseClass Class Reference<span class="mlabels"><span class="mlabel">abstract</span></span></div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="exc_wavefunction_base_class_8h_source.html">excWavefunctionBaseClass.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::excWavefunctionBaseClass:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1exc_wavefunction_base_class.png" usemap="#dftfe::excWavefunctionBaseClass_map" alt=""/>
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+<area href="classdftfe_1_1exc_wavefunction_none_class.html" alt="dftfe::excWavefunctionNoneClass" shape="rect" coords="0,56,201,80"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
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+<tr class="memitem:aedada949ec36757aef0d9fa0764edf42" id="r_aedada949ec36757aef0d9fa0764edf42"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aedada949ec36757aef0d9fa0764edf42">excWavefunctionBaseClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>)</td></tr>
+<tr class="separator:aedada949ec36757aef0d9fa0764edf42"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a98e3d223e71bb66fa177c753601b73ba" id="r_a98e3d223e71bb66fa177c753601b73ba"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a98e3d223e71bb66fa177c753601b73ba">~excWavefunctionBaseClass</a> ()</td></tr>
+<tr class="separator:a98e3d223e71bb66fa177c753601b73ba"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a5290a31b8b9289da921fa5a12220d337" id="r_a5290a31b8b9289da921fa5a12220d337"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a5290a31b8b9289da921fa5a12220d337">applyWaveFunctionDependentVxc</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="separator:a5290a31b8b9289da921fa5a12220d337"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8a585768d28efc491d74ea4824d7d989" id="r_a8a585768d28efc491d74ea4824d7d989"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8a585768d28efc491d74ea4824d7d989">updateWaveFunctionDependentVxc</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="separator:a8a585768d28efc491d74ea4824d7d989"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af68e3fda8e202c167a35fadd778de170" id="r_af68e3fda8e202c167a35fadd778de170"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af68e3fda8e202c167a35fadd778de170">computeWaveFunctionDependentExcEnergy</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="separator:af68e3fda8e202c167a35fadd778de170"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a83fc31bce9a012e0466c8a282cbe7a1a" id="r_a83fc31bce9a012e0466c8a282cbe7a1a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a83fc31bce9a012e0466c8a282cbe7a1a">getWavefunctionBasedFamilyType</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="separator:a83fc31bce9a012e0466c8a282cbe7a1a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pro-attribs" name="pro-attribs"></a>
+Protected Attributes</h2></td></tr>
+<tr class="memitem:a94d7a8affdc9deea29574d636898f6d5" id="r_a94d7a8affdc9deea29574d636898f6d5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a94d7a8affdc9deea29574d636898f6d5">d_wavefunctionFamilyType</a></td></tr>
+<tr class="separator:a94d7a8affdc9deea29574d636898f6d5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a059aa323a2a2f091e475a4acbce68169" id="r_a059aa323a2a2f091e475a4acbce68169"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a059aa323a2a2f091e475a4acbce68169">d_isSpinPolarized</a></td></tr>
+<tr class="separator:a059aa323a2a2f091e475a4acbce68169"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="aedada949ec36757aef0d9fa0764edf42" name="aedada949ec36757aef0d9fa0764edf42"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aedada949ec36757aef0d9fa0764edf42">&#9670;&#160;</a></span>excWavefunctionBaseClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excWavefunctionBaseClass::excWavefunctionBaseClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a98e3d223e71bb66fa177c753601b73ba" name="a98e3d223e71bb66fa177c753601b73ba"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a98e3d223e71bb66fa177c753601b73ba">&#9670;&#160;</a></span>~excWavefunctionBaseClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> dftfe::excWavefunctionBaseClass::~excWavefunctionBaseClass </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a5290a31b8b9289da921fa5a12220d337" name="a5290a31b8b9289da921fa5a12220d337"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5290a31b8b9289da921fa5a12220d337">&#9670;&#160;</a></span>applyWaveFunctionDependentVxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excWavefunctionBaseClass::applyWaveFunctionDependentVxc </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aaf4405c5e15b70d82bfe12b9642ccd65">dftfe::excWavefunctionNoneClass</a>.</p>
+
+</div>
+</div>
+<a id="af68e3fda8e202c167a35fadd778de170" name="af68e3fda8e202c167a35fadd778de170"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af68e3fda8e202c167a35fadd778de170">&#9670;&#160;</a></span>computeWaveFunctionDependentExcEnergy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::excWavefunctionBaseClass::computeWaveFunctionDependentExcEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aed45b4171bbd0bb8fefe5f84c6eb4dc0">dftfe::excWavefunctionNoneClass</a>.</p>
+
+</div>
+</div>
+<a id="a83fc31bce9a012e0466c8a282cbe7a1a" name="a83fc31bce9a012e0466c8a282cbe7a1a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a83fc31bce9a012e0466c8a282cbe7a1a">&#9670;&#160;</a></span>getWavefunctionBasedFamilyType()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a> dftfe::excWavefunctionBaseClass::getWavefunctionBasedFamilyType </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8a585768d28efc491d74ea4824d7d989" name="a8a585768d28efc491d74ea4824d7d989"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8a585768d28efc491d74ea4824d7d989">&#9670;&#160;</a></span>updateWaveFunctionDependentVxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excWavefunctionBaseClass::updateWaveFunctionDependentVxc </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aa2166320920b4fb3387f69a63df979a8">dftfe::excWavefunctionNoneClass</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a059aa323a2a2f091e475a4acbce68169" name="a059aa323a2a2f091e475a4acbce68169"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a059aa323a2a2f091e475a4acbce68169">&#9670;&#160;</a></span>d_isSpinPolarized</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::excWavefunctionBaseClass::d_isSpinPolarized</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a94d7a8affdc9deea29574d636898f6d5" name="a94d7a8affdc9deea29574d636898f6d5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a94d7a8affdc9deea29574d636898f6d5">&#9670;&#160;</a></span>d_wavefunctionFamilyType</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a> dftfe::excWavefunctionBaseClass::d_wavefunctionFamilyType</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="exc_wavefunction_base_class_8h_source.html">excWavefunctionBaseClass.h</a></li>
+</ul>
+</div><!-- contents -->
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diff --git a/classdftfe_1_1exc_wavefunction_none_class-members.html b/classdftfe_1_1exc_wavefunction_none_class-members.html
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Member List</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+<link href="doxygen.css" rel="stylesheet" type="text/css" />
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+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+</div>
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+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html">excWavefunctionNoneClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::excWavefunctionNoneClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html">dftfe::excWavefunctionNoneClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aaf4405c5e15b70d82bfe12b9642ccd65">applyWaveFunctionDependentVxc</a>() const override</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html">dftfe::excWavefunctionNoneClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aed45b4171bbd0bb8fefe5f84c6eb4dc0">computeWaveFunctionDependentExcEnergy</a>() const override</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html">dftfe::excWavefunctionNoneClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a059aa323a2a2f091e475a4acbce68169">d_isSpinPolarized</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a94d7a8affdc9deea29574d636898f6d5">d_wavefunctionFamilyType</a></td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#aedada949ec36757aef0d9fa0764edf42">excWavefunctionBaseClass</a>(bool isSpinPolarized)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#a6b8be2a5fb57ff0ed99968fd8c015ce1">excWavefunctionNoneClass</a>(bool isSpinPolarized)</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html">dftfe::excWavefunctionNoneClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a83fc31bce9a012e0466c8a282cbe7a1a">getWavefunctionBasedFamilyType</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aa2166320920b4fb3387f69a63df979a8">updateWaveFunctionDependentVxc</a>() const override</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html">dftfe::excWavefunctionNoneClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a98e3d223e71bb66fa177c753601b73ba">~excWavefunctionBaseClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+</table></div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/classdftfe_1_1exc_wavefunction_none_class.html b/classdftfe_1_1exc_wavefunction_none_class.html
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: dftfe::excWavefunctionNoneClass Class Reference</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html">excWavefunctionNoneClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="classdftfe_1_1exc_wavefunction_none_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::excWavefunctionNoneClass Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="exc_wavefunction_none_class_8h_source.html">excWavefunctionNoneClass.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::excWavefunctionNoneClass:</div>
+<div class="dyncontent">
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+  <img src="classdftfe_1_1exc_wavefunction_none_class.png" usemap="#dftfe::excWavefunctionNoneClass_map" alt=""/>
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+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
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+<tr class="separator:aa2166320920b4fb3387f69a63df979a8"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:aed45b4171bbd0bb8fefe5f84c6eb4dc0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1exc_wavefunction_base_class"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1exc_wavefunction_base_class')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></td></tr>
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+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
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+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#a6b8be2a5fb57ff0ed99968fd8c015ce1">&#9670;&#160;</a></span>excWavefunctionNoneClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::excWavefunctionNoneClass::excWavefunctionNoneClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="aaf4405c5e15b70d82bfe12b9642ccd65" name="aaf4405c5e15b70d82bfe12b9642ccd65"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaf4405c5e15b70d82bfe12b9642ccd65">&#9670;&#160;</a></span>applyWaveFunctionDependentVxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
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+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excWavefunctionNoneClass::applyWaveFunctionDependentVxc </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a5290a31b8b9289da921fa5a12220d337">dftfe::excWavefunctionBaseClass</a>.</p>
+
+</div>
+</div>
+<a id="aed45b4171bbd0bb8fefe5f84c6eb4dc0" name="aed45b4171bbd0bb8fefe5f84c6eb4dc0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aed45b4171bbd0bb8fefe5f84c6eb4dc0">&#9670;&#160;</a></span>computeWaveFunctionDependentExcEnergy()</h2>
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+<div class="memitem">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::excWavefunctionNoneClass::computeWaveFunctionDependentExcEnergy </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implements <a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#af68e3fda8e202c167a35fadd778de170">dftfe::excWavefunctionBaseClass</a>.</p>
+
+</div>
+</div>
+<a id="aa2166320920b4fb3387f69a63df979a8" name="aa2166320920b4fb3387f69a63df979a8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa2166320920b4fb3387f69a63df979a8">&#9670;&#160;</a></span>updateWaveFunctionDependentVxc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::excWavefunctionNoneClass::updateWaveFunctionDependentVxc </td>
+          <td>(</td>
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+        </tr>
+      </table>
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+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
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+<p>Implements <a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a8a585768d28efc491d74ea4824d7d989">dftfe::excWavefunctionBaseClass</a>.</p>
+
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1force_class.html">forceClass</a></li>  </ul>
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+  <div class="headertitle"><div class="title">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; Member List</div></div>
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+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a9d1d00f812ff11a9595a931cc5d30120">accumulateForceContributionGammaAtomsFloating</a>(const std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionLocalGammaAtoms, std::vector&lt; double &gt; &amp;accumForcesVector)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ae261f11c045b2f017434091972495abd">addENonlinearCoreCorrectionStressContribution</a>(dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuads, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRho, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a4a76b3d36612b8b3768adc25c8de83bc">addENonlinearCoreCorrectionStressContributionSpinPolarized</a>(dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuadsSpin0, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuadsSpin1, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRhoSpin0, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRhoSpin1, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const bool isXCGGA=false)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ae0371481dc0415522475f6b0279adbb4">addEPhiTotSmearedStressContribution</a>(dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradPhiTotQuads, const std::vector&lt; unsigned int &gt; &amp;nonTrivialAtomImageIdsMacroCell, const std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;smearedbQuads)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a034ecf5674eebf76a7304936052a652d">addEPSPStressContribution</a>(dealii::FEValues&lt; 3 &gt; &amp;feValues, dealii::FEFaceValues&lt; 3 &gt; &amp;feFaceValues, dealii::FEEvaluation&lt; 3, 1, C_num1DQuadLPSP&lt; FEOrder &gt;() *C_numCopies1DQuadLPSP(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;rhoQuads, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradRhoQuads, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtoms, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManager, const std::vector&lt; std::map&lt; dealii::CellId, unsigned int &gt; &gt; &amp;cellsVselfBallsClosestAtomIdDofHandler)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a757557bbad7fa42a58c04579d7eb9b8b">addEVselfSmearedStressContribution</a>(dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradVselfQuads, const std::vector&lt; unsigned int &gt; &amp;nonTrivialAtomImageIdsMacroCell, const std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;smearedbQuads)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a289d10877381adba3597723949aaeeb4">computeAtomsForces</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const dispersionCorrection &amp;dispersionCorr, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPlusPBCConstraintsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a0c1baf34cf773178c7f2b651eeeb5dfd">computeAtomsForcesGaussianGenerator</a>(bool allowGaussianOverlapOnAtoms=false)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a5b6229382c439086ea7bcff3d6d432d0">computeConfigurationalForceEEshelbyEElectroPhiTot</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a18b750d31d30f24e50d9b3f08164082f">computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a2c29256e4705b43622af0f73cb3c7f37">computeConfigurationalForceEselfLinFE</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int smearedChargeQuadratureId)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a6661a80d363012653f41add13aac4619">computeConfigurationalForceEselfNoSurfaceLinFE</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ac30a961cd15b4731246d3f814ccd595e">computeConfigurationalForcePhiExtLinFE</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a6af45423fcb64c23b82bdea992226d8a">computeConfigurationalForceTotalLinFE</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ab2b773e679ab8e27e665096c658f8179">computeElementalNonLocalPseudoOVDataForce</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a850c9d90e38060347cda17702e36e071">computeFloatingAtomsForces</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#aa19c28a56fed696796af7ba3b8a5b9ef">computeStress</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const dispersionCorrection &amp;dispersionCorr, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPlusPBCConstraintsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#af1d241edc5c6ae87a0557d5c15d2981c">computeStressEEshelbyEElectroPhiTot</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesElectro, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesElectroLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a9c1284f33dc5fadd746f0e9c732cddd4">computeStressEEshelbyEPSPEnlEk</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ac209810cecc13ce01f99b0ecea551262">computeStressEself</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int smearedChargeQuadratureId)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#afa2ea536e29cb75ad160235f1b809d3d">configForceLinFEFinalize</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a2842351f2741f6edacd137b2c2e13ac8">configForceLinFEInit</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a1bf2297f8ea44ad0858b987dabb0702a">createBinObjectsForce</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerForce, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPlusPBCConstraints, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManager, std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; &amp;cellsVselfBallsDofHandler, std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; &amp;cellsVselfBallsDofHandlerForce, std::vector&lt; std::map&lt; dealii::CellId, unsigned int &gt; &gt; &amp;cellsVselfBallsClosestAtomIdDofHandler, std::map&lt; unsigned int, unsigned int &gt; &amp;AtomIdBinIdLocalDofHandler, std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; unsigned int &gt; &gt; &gt; &amp;cellFacesVselfBallSurfacesDofHandler, std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; unsigned int &gt; &gt; &gt; &amp;cellFacesVselfBallSurfacesDofHandlerForce)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a379686f32f304210a52bdff9280c83ac">d_allowGaussianOverlapOnAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#abed1278671214674809aa079c17cce48">d_AtomIdBinIdLocalDofHandler</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a02d233c7468c68f88f1a8ae93dc61a64">d_AtomIdBinIdLocalDofHandlerElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a4614f103ab7f487a18de7c828c6b4729">d_atomsForceDofs</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ac86def9030a9caabd61d53b2ae50c2f1">d_atomsForceDofsElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a77212bc7e20020951da93706ff752396">d_cellFacesVselfBallSurfacesDofHandler</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a4716bc336170e1e4649de746d66df645">d_cellFacesVselfBallSurfacesDofHandlerElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a06d60f5c9acb9bfbd342d4c1b79e126b">d_cellFacesVselfBallSurfacesDofHandlerForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a5804478646cab43e681239dc2b7fabc4">d_cellFacesVselfBallSurfacesDofHandlerForceElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a73ea37f370a3ae8ce11ed1cfc0824306">d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ae52a8a67d46f56fc2b84a8bd65bcd481">d_cellsVselfBallsClosestAtomIdDofHandler</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a7692699ab574d1023bc526bee3d6f2c9">d_cellsVselfBallsClosestAtomIdDofHandlerElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ad925d170054fd4be29398241a050207c">d_cellsVselfBallsDofHandler</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ae04b18e926151d756bf33938819b8ad0">d_cellsVselfBallsDofHandlerElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#af5004829c8a7762cb185cb280393361d">d_cellsVselfBallsDofHandlerForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ab038d0a21df2e772916767b0139f66df">d_cellsVselfBallsDofHandlerForceElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#af27b2346c6a37980b2d383d5715607e8">d_configForceVectorLinFE</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a79283c54c001778c74a39de9bc4bc67c">d_configForceVectorLinFEElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a875d4e64b7f6f78546a360242212cff8">d_constraintsNoneForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a4ff8afdd42b2d171959a8dff841ff54d">d_constraintsNoneForceElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a1a63f5536cc11ad44271a032dd945675">d_dftParams</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#aa5a4298dee898fa424b4d7961632762c">d_dofHandlerForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a10e3cf6d63f110f89436d127479725e9">d_dofHandlerForceElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a87659785db429ed309bb0b618465147c">d_forceAtomsFloating</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a9846537fe37ef12d969ed1fae292e050">d_forceDofHandlerIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a047aeb91f0e6369eb681f9bf85aca34b">d_forceDofHandlerIndexElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#acc00594003ae6a4f7290f431e497e0d0">d_gaussianWeightsVecAtoms</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a204c44dd2f864a6c5232c06d1b43cb25">d_globalAtomsForces</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#aaee4fe06b33971d1fa79499b9276eeac">d_locally_owned_dofsForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a9bf44409aa1737463dcda02fd5ba6b42">d_locally_owned_dofsForceElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ae0d4f29e68ff8ee38a7fd35ec6139f5b">d_locally_relevant_dofsForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#adab0cf4089dfbad4e2467a994637b84c">d_locally_relevant_dofsForceElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a7b391910d0c87744bd2dae5791efc711">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a2575c210cffba1947e7652569d100602">d_stress</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#af5e3b6427522b5b6ca8ba23266612185">d_stressKPoints</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a1d36a89b82e9854f2cc09882b337012b">dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">friend</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ad0cd4b73d770233e6d1ed0596ee92979">dftPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a51d92c2bcfe34d233d86dac3b01ac9e8">distributeForceContributionFnlGammaAtoms</a>(const std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFnlGammaAtoms)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#af92c2aed2fe12b37821f91467bcf454d">distributeForceContributionFPSPLocalGammaAtoms</a>(const std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFPSPLocalGammaAtoms, const std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, unsigned int &gt; &amp;atomsForceDofs, const dealii::AffineConstraints&lt; double &gt; &amp;constraintsNoneForce, distributedCPUVec&lt; double &gt; &amp;configForceVectorLinFE)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a89123c63740f5781c70567976409fb53">FEForce</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a57c273d5e3ceed5fc754068a4ef89bf1">FnlGammaAtomsElementalContribution</a>(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFnlGammaAtoms, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, dealii::FEEvaluation&lt; 3, 1, C_num1DQuadNLPSP&lt; FEOrder &gt;() *C_numCopies1DQuadNLPSP(), 3 &gt; &amp;forceEvalNLP, const unsigned int cell, const std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellNumberMap, const std::vector&lt; dataTypes::number &gt; &amp;zetaDeltaVQuadsFlattened, const std::vector&lt; dataTypes::number &gt; &amp;projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ab8307626a162a73df1210865551ff53a">FnlGammaxElementalContribution</a>(dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;FVectQuads, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int numQuadPoints, const unsigned int cell, const std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellNumberMap, const std::vector&lt; dataTypes::number &gt; &amp;zetaDeltaVQuadsFlattened, const std::vector&lt; dataTypes::number &gt; &amp;projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a5a0d4d6108e9caffd3ff9862b5444543">FNonlinearCoreCorrectionGammaAtomsElementalContribution</a>(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuads, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ae0ce682396c01b28d8d9701be7c99227">FNonlinearCoreCorrectionGammaAtomsElementalContribution</a>(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRho, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a6f338532c0a381c9c13c3b7c62dc3fe0">FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized</a>(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuadsSpin0, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuadsSpin1, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRhoSpin0, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRhoSpin1, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const bool isXCGGA=false)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a14b0b7000a00710a35dd8327e806fa74">forceClass</a>(dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; *_dftPtr, const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a27ce759c41077b9232c80ae9825d7ec4">FPhiTotSmearedChargesGammaAtomsElementalContribution</a>(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradPhiTotQuads, const std::vector&lt; unsigned int &gt; &amp;nonTrivialAtomIdsMacroCell, const std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtoms, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;smearedbQuads)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ab469d7e8b6ef893de79c06aec80e8f6a">FPSPLocalGammaAtomsElementalContribution</a>(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFPSPLocalGammaAtoms, dealii::FEValues&lt; 3 &gt; &amp;feValues, dealii::FEFaceValues&lt; 3 &gt; &amp;feFaceValues, dealii::FEEvaluation&lt; 3, 1, C_num1DQuadLPSP&lt; FEOrder &gt;() *C_numCopies1DQuadLPSP(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;rhoQuads, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradRhoQuads, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtoms, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManager, const std::vector&lt; std::map&lt; dealii::CellId, unsigned int &gt; &gt; &amp;cellsVselfBallsClosestAtomIdDofHandler)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#ac7a6b13b799ce3a8d6ea4de02ce9bae0">FVselfSmearedChargesGammaAtomsElementalContribution</a>(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradVselfBinQuads, const std::vector&lt; unsigned int &gt; &amp;nonTrivialAtomIdsMacroCell, const std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtoms, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;smearedbQuads)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a561a0d1c86dc8af0ef9861f17615f26c">getAtomsForces</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a89300d1cc577e78e381e29426a8e981f">getStress</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#adad153c519abad59aa25cab0b7de7e21">initMoved</a>(std::vector&lt; const dealii::DoFHandler&lt; 3 &gt; * &gt; &amp;dofHandlerVectorMatrixFree, std::vector&lt; const dealii::AffineConstraints&lt; double &gt; * &gt; &amp;constraintsVectorMatrixFree, const bool isElectrostaticsMesh)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#add8242f2c10d9a7e33a959228e155cff">initPseudoData</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a384f85ba12982346cfd0870e49439846">initUnmoved</a>(const dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulation, const dealii::Triangulation&lt; 3, 3 &gt; &amp;serialTriangulation, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, const bool isElectrostaticsMesh)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a62018391fc6cd3b2ea1c19b8d6b02e90">locateAtomCoreNodesForce</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerForce, const dealii::IndexSet &amp;locally_owned_dofsForce, std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, unsigned int &gt; &amp;atomsForceDofs)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a6843685a409b73da7bf97d87b687d40a">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a565498c6cbf8c046c8864861c197f43e">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a433105e9cc48e25f507e684efd50bdcb">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#afe454b4a084001b8f063505a701c5f75">printAtomsForces</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a52cd02f7190c7df0a35accb7f5563b75">printStress</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a72c6d9d107c5def20b29a335f2376456">stressEnlElementalContribution</a>(dealii::Tensor&lt; 2, 3, double &gt; &amp;stressContribution, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int numQuadPoints, const std::vector&lt; double &gt; &amp;jxwQuadsSubCells, const unsigned int cell, const std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellNumberMap, const std::vector&lt; dataTypes::number &gt; &amp;zetalmDeltaVlProductDistImageAtoms, const std::vector&lt; dataTypes::number &gt; &amp;projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened, const bool isSpinPolarized)</td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1force_class.html#a44d2837f1e5f4fb39f29ac82c43d31ed">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="#friends">Friends</a> &#124;
+<a href="classdftfe_1_1force_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>computes configurational forces in KSDFT  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="force_8h_source.html">force.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a14b0b7000a00710a35dd8327e806fa74" id="r_a14b0b7000a00710a35dd8327e806fa74"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a14b0b7000a00710a35dd8327e806fa74">forceClass</a> (<a class="el" href="classdftfe_1_1dft_class.html">dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">_dftPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a14b0b7000a00710a35dd8327e806fa74"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a14b0b7000a00710a35dd8327e806fa74"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a384f85ba12982346cfd0870e49439846" id="r_a384f85ba12982346cfd0870e49439846"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a384f85ba12982346cfd0870e49439846">initUnmoved</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Triangulation&lt; 3, 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Triangulation&lt; 3, 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">serialTriangulation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isElectrostaticsMesh</a>)</td></tr>
+<tr class="memdesc:a384f85ba12982346cfd0870e49439846"><td class="mdescLeft">&#160;</td><td class="mdescRight">initializes data structures inside forceClass assuming unmoved triangulation.  <br /></td></tr>
+<tr class="separator:a384f85ba12982346cfd0870e49439846"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:adad153c519abad59aa25cab0b7de7e21" id="r_adad153c519abad59aa25cab0b7de7e21"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#adad153c519abad59aa25cab0b7de7e21">initMoved</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerVectorMatrixFree</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constraintsVectorMatrixFree</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isElectrostaticsMesh</a>)</td></tr>
+<tr class="memdesc:adad153c519abad59aa25cab0b7de7e21"><td class="mdescLeft">&#160;</td><td class="mdescRight">initializes data structures inside forceClass which depend on the moved mesh.  <br /></td></tr>
+<tr class="separator:adad153c519abad59aa25cab0b7de7e21"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:add8242f2c10d9a7e33a959228e155cff" id="r_add8242f2c10d9a7e33a959228e155cff"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#add8242f2c10d9a7e33a959228e155cff">initPseudoData</a> ()</td></tr>
+<tr class="memdesc:add8242f2c10d9a7e33a959228e155cff"><td class="mdescLeft">&#160;</td><td class="mdescRight">initializes and precomputes pseudopotential related data structuers required for configurational force and stress computation.  <br /></td></tr>
+<tr class="separator:add8242f2c10d9a7e33a959228e155cff"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a289d10877381adba3597723949aaeeb4" id="r_a289d10877381adba3597723949aaeeb4"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a289d10877381adba3597723949aaeeb4">computeAtomsForces</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;matrixFreeData, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dispersionCorr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">eigenDofHandlerIndex</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIdElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoOutValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValuesLpsp</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesLpsp</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; 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+<tr class="memdesc:a289d10877381adba3597723949aaeeb4"><td class="mdescLeft">&#160;</td><td class="mdescRight">computes the configurational force on all atoms corresponding to a Gaussian generator, which represents perturbation of the underlying space.  <br /></td></tr>
+<tr class="separator:a289d10877381adba3597723949aaeeb4"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a561a0d1c86dc8af0ef9861f17615f26c" id="r_a561a0d1c86dc8af0ef9861f17615f26c"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a561a0d1c86dc8af0ef9861f17615f26c">getAtomsForces</a> ()</td></tr>
+<tr class="memdesc:a561a0d1c86dc8af0ef9861f17615f26c"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns a copy of the configurational force on all global atoms.  <br /></td></tr>
+<tr class="separator:a561a0d1c86dc8af0ef9861f17615f26c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afe454b4a084001b8f063505a701c5f75" id="r_afe454b4a084001b8f063505a701c5f75"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#afe454b4a084001b8f063505a701c5f75">printAtomsForces</a> ()</td></tr>
+<tr class="memdesc:afe454b4a084001b8f063505a701c5f75"><td class="mdescLeft">&#160;</td><td class="mdescRight">prints the currently stored configurational forces on atoms and the Gaussian generator constant used to compute them.  <br /></td></tr>
+<tr class="separator:afe454b4a084001b8f063505a701c5f75"><td class="memSeparator" colspan="2">&#160;</td></tr>
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&gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtomsElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; 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+<tr class="memdesc:aa19c28a56fed696796af7ba3b8a5b9ef"><td class="mdescLeft">&#160;</td><td class="mdescRight">Update force generator Gaussian constant.  <br /></td></tr>
+<tr class="separator:aa19c28a56fed696796af7ba3b8a5b9ef"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a52cd02f7190c7df0a35accb7f5563b75" id="r_a52cd02f7190c7df0a35accb7f5563b75"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a52cd02f7190c7df0a35accb7f5563b75">printStress</a> ()</td></tr>
+<tr class="memdesc:a52cd02f7190c7df0a35accb7f5563b75"><td class="mdescLeft">&#160;</td><td class="mdescRight">prints the currently stored configurational stress tensor.  <br /></td></tr>
+<tr class="separator:a52cd02f7190c7df0a35accb7f5563b75"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a89300d1cc577e78e381e29426a8e981f" id="r_a89300d1cc577e78e381e29426a8e981f"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a89300d1cc577e78e381e29426a8e981f">getStress</a> ()</td></tr>
+<tr class="memdesc:a89300d1cc577e78e381e29426a8e981f"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns a copy of the current stress tensor value.  <br /></td></tr>
+<tr class="separator:a89300d1cc577e78e381e29426a8e981f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-methods" name="pri-methods"></a>
+Private Member Functions</h2></td></tr>
+<tr class="memitem:a62018391fc6cd3b2ea1c19b8d6b02e90" id="r_a62018391fc6cd3b2ea1c19b8d6b02e90"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a62018391fc6cd3b2ea1c19b8d6b02e90">locateAtomCoreNodesForce</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerForce</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::IndexSet &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">locally_owned_dofsForce</a>, std::map&lt; std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomsForceDofs</a>)</td></tr>
+<tr class="memdesc:a62018391fc6cd3b2ea1c19b8d6b02e90"><td class="mdescLeft">&#160;</td><td class="mdescRight">get the value of Gaussian generator parameter (d_gaussianConstant). Gaussian generator: Gamma(r)= exp(-d_gaussianConstant*r^2).  <br /></td></tr>
+<tr class="separator:a62018391fc6cd3b2ea1c19b8d6b02e90"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a1bf2297f8ea44ad0858b987dabb0702a"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a2842351f2741f6edacd137b2c2e13ac8"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:afa2ea536e29cb75ad160235f1b809d3d"><td class="memSeparator" colspan="2">&#160;</td></tr>
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<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoOutValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; 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&gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; 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3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoOutValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValuesLpsp</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesLpsp</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtomsElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>)</td></tr>
+<tr class="separator:a6af45423fcb64c23b82bdea992226d8a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab469d7e8b6ef893de79c06aec80e8f6a" id="r_ab469d7e8b6ef893de79c06aec80e8f6a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab469d7e8b6ef893de79c06aec80e8f6a">FPSPLocalGammaAtomsElementalContribution</a> (std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionFPSPLocalGammaAtoms</a>, dealii::FEValues&lt; 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">feValues</a>, dealii::FEFaceValues&lt; 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">feFaceValues</a>, dealii::FEEvaluation&lt; 3, 1, <a class="el" href="namespacedftfe.html#af693a6d78be136c07aa0c6c3f0c25857">C_num1DQuadLPSP</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a> &gt;() *<a class="el" href="namespacedftfe.html#ade137f80833458700db8be2681468570">C_numCopies1DQuadLPSP</a>(), 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;matrixFreeData, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;<a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cellsVselfBallsClosestAtomIdDofHandler</a>)</td></tr>
+<tr class="separator:ab469d7e8b6ef893de79c06aec80e8f6a"><td class="memSeparator" colspan="2">&#160;</td></tr>
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dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>)</td></tr>
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+<div class="textblock"><div class="compoundTemplParams">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt;<br />
+class dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</div><p>computes configurational forces in KSDFT </p>
+<p>This class computes and stores the configurational forces corresponding to geometry optimization. It uses the formulation in the paper by Motamarri et.al. (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) which provides an unified approach to atomic forces corresponding to internal atomic relaxation and cell stress corresponding to cell relaxation.</p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
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+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">_dftPtr</td><td>pointer to dftClass </td></tr>
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi_communicator </td></tr>
+    <tr><td class="paramname">mpi_comm_domain</td><td>domain decomposition mpi_communicator </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a9d1d00f812ff11a9595a931cc5d30120" name="a9d1d00f812ff11a9595a931cc5d30120"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9d1d00f812ff11a9595a931cc5d30120">&#9670;&#160;</a></span>accumulateForceContributionGammaAtomsFloating()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::accumulateForceContributionGammaAtomsFloating </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionLocalGammaAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>accumForcesVector</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae261f11c045b2f017434091972495abd" name="ae261f11c045b2f017434091972495abd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae261f11c045b2f017434091972495abd">&#9670;&#160;</a></span>addENonlinearCoreCorrectionStressContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::addENonlinearCoreCorrectionStressContribution </td>
+          <td>(</td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, 1, <a class="el" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt; <a class="el" href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">C_rhoNodalPolyOrder</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;()&gt;(), 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vxcQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreAtoms</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4a76b3d36612b8b3768adc25c8de83bc" name="a4a76b3d36612b8b3768adc25c8de83bc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4a76b3d36612b8b3768adc25c8de83bc">&#9670;&#160;</a></span>addENonlinearCoreCorrectionStressContributionSpinPolarized()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::addENonlinearCoreCorrectionStressContributionSpinPolarized </td>
+          <td>(</td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, 1, <a class="el" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt; <a class="el" href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">C_rhoNodalPolyOrder</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;()&gt;(), 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vxcQuadsSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vxcQuadsSpin1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRhoSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRhoSpin1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isXCGGA</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae0371481dc0415522475f6b0279adbb4" name="ae0371481dc0415522475f6b0279adbb4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae0371481dc0415522475f6b0279adbb4">&#9670;&#160;</a></span>addEPhiTotSmearedStressContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::addEPhiTotSmearedStressContribution </td>
+          <td>(</td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradPhiTotQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nonTrivialAtomImageIdsMacroCell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bQuadAtomIdsAllAtomsImages</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearedbQuads</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a034ecf5674eebf76a7304936052a652d" name="a034ecf5674eebf76a7304936052a652d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a034ecf5674eebf76a7304936052a652d">&#9670;&#160;</a></span>addEPSPStressContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::addEPSPStressContribution </td>
+          <td>(</td>
+          <td class="paramtype">dealii::FEValues&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>feValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEFaceValues&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>feFaceValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, 1, <a class="el" href="namespacedftfe.html#af693a6d78be136c07aa0c6c3f0c25857">C_num1DQuadLPSP</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a> &gt;() *<a class="el" href="namespacedftfe.html#ade137f80833458700db8be2681468570">C_numCopies1DQuadLPSP</a>(), 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>phiTotDofHandlerIndexElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManager</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellsVselfBallsClosestAtomIdDofHandler</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a757557bbad7fa42a58c04579d7eb9b8b" name="a757557bbad7fa42a58c04579d7eb9b8b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a757557bbad7fa42a58c04579d7eb9b8b">&#9670;&#160;</a></span>addEVselfSmearedStressContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::addEVselfSmearedStressContribution </td>
+          <td>(</td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradVselfQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nonTrivialAtomImageIdsMacroCell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bQuadAtomIdsAllAtomsImages</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearedbQuads</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a289d10877381adba3597723949aaeeb4" name="a289d10877381adba3597723949aaeeb4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a289d10877381adba3597723949aaeeb4">&#9670;&#160;</a></span>computeAtomsForces()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeAtomsForces </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dispersionCorr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>eigenDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lpspQuadratureIdElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>phiTotDofHandlerIndexElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoOutElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocAtomsElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hangingPlusPBCConstraintsElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManagerElectro</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>computes the configurational force on all atoms corresponding to a Gaussian generator, which represents perturbation of the underlying space. </p>
+<p>The Gaussian generator is taken to be exp(-d_gaussianConstant*r^2), r being the distance from the atom. Currently d_gaussianConstant is hardcoded to be 4.0. To get the computed atomic forces use getAtomsForces</p>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+</div>
+</div>
+<a id="a0c1baf34cf773178c7f2b651eeeb5dfd" name="a0c1baf34cf773178c7f2b651eeeb5dfd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0c1baf34cf773178c7f2b651eeeb5dfd">&#9670;&#160;</a></span>computeAtomsForcesGaussianGenerator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeAtomsForcesGaussianGenerator </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>allowGaussianOverlapOnAtoms</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5b6229382c439086ea7bcff3d6d432d0" name="a5b6229382c439086ea7bcff3d6d432d0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5b6229382c439086ea7bcff3d6d432d0">&#9670;&#160;</a></span>computeConfigurationalForceEEshelbyEElectroPhiTot()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeConfigurationalForceEEshelbyEElectroPhiTot </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>phiTotDofHandlerIndexElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lpspQuadratureIdElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoOutElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoTotalOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoTotalOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocAtomsElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManagerElectro</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a18b750d31d30f24e50d9b3f08164082f" name="a18b750d31d30f24e50d9b3f08164082f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a18b750d31d30f24e50d9b3f08164082f">&#9670;&#160;</a></span>computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>eigenDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lpspQuadratureIdElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>phiTotDofHandlerIndexElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoOutElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocAtomsElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManagerElectro</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2c29256e4705b43622af0f73cb3c7f37" name="a2c29256e4705b43622af0f73cb3c7f37"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2c29256e4705b43622af0f73cb3c7f37">&#9670;&#160;</a></span>computeConfigurationalForceEselfLinFE()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeConfigurationalForceEselfLinFE </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManagerElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6661a80d363012653f41add13aac4619" name="a6661a80d363012653f41add13aac4619"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6661a80d363012653f41add13aac4619">&#9670;&#160;</a></span>computeConfigurationalForceEselfNoSurfaceLinFE()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeConfigurationalForceEselfNoSurfaceLinFE </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac30a961cd15b4731246d3f814ccd595e" name="ac30a961cd15b4731246d3f814ccd595e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac30a961cd15b4731246d3f814ccd595e">&#9670;&#160;</a></span>computeConfigurationalForcePhiExtLinFE()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeConfigurationalForcePhiExtLinFE </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6af45423fcb64c23b82bdea992226d8a" name="a6af45423fcb64c23b82bdea992226d8a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6af45423fcb64c23b82bdea992226d8a">&#9670;&#160;</a></span>computeConfigurationalForceTotalLinFE()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeConfigurationalForceTotalLinFE </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>eigenDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lpspQuadratureIdElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>phiTotDofHandlerIndexElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoOutElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocAtomsElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManagerElectro</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab2b773e679ab8e27e665096c658f8179" name="ab2b773e679ab8e27e665096c658f8179"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab2b773e679ab8e27e665096c658f8179">&#9670;&#160;</a></span>computeElementalNonLocalPseudoOVDataForce()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeElementalNonLocalPseudoOVDataForce </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a850c9d90e38060347cda17702e36e071" name="a850c9d90e38060347cda17702e36e071"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a850c9d90e38060347cda17702e36e071">&#9670;&#160;</a></span>computeFloatingAtomsForces()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeFloatingAtomsForces </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa19c28a56fed696796af7ba3b8a5b9ef" name="aa19c28a56fed696796af7ba3b8a5b9ef"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa19c28a56fed696796af7ba3b8a5b9ef">&#9670;&#160;</a></span>computeStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeStress </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dispersionCorr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>eigenDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lpspQuadratureIdElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>phiTotDofHandlerIndexElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoOutElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocAtomsElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hangingPlusPBCConstraintsElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManagerElectro</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Update force generator Gaussian constant. </p>
+<dl class="section return"><dt>Returns</dt><dd>void.</dd></dl>
+<p>computes the configurational stress on the domain corresponding to affine deformation of the periodic cell.</p>
+<p>This function cannot be called for fully non-periodic calculations.</p>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+</div>
+</div>
+<a id="af1d241edc5c6ae87a0557d5c15d2981c" name="af1d241edc5c6ae87a0557d5c15d2981c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af1d241edc5c6ae87a0557d5c15d2981c">&#9670;&#160;</a></span>computeStressEEshelbyEElectroPhiTot()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeStressEEshelbyEElectroPhiTot </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>phiTotDofHandlerIndexElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lpspQuadratureIdElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoOutElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoTotalOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoTotalOutValuesElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoTotalOutValuesElectroLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocAtomsElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManagerElectro</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9c1284f33dc5fadd746f0e9c732cddd4" name="a9c1284f33dc5fadd746f0e9c732cddd4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9c1284f33dc5fadd746f0e9c732cddd4">&#9670;&#160;</a></span>computeStressEEshelbyEPSPEnlEk()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeStressEEshelbyEPSPEnlEk </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>eigenDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lpspQuadratureIdElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>phiTotDofHandlerIndexElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTotRhoOutElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoOutValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoTotalOutValuesLpsp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocAtomsElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManagerElectro</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac209810cecc13ce01f99b0ecea551262" name="ac209810cecc13ce01f99b0ecea551262"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac209810cecc13ce01f99b0ecea551262">&#9670;&#160;</a></span>computeStressEself()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeStressEself </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManagerElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afa2ea536e29cb75ad160235f1b809d3d" name="afa2ea536e29cb75ad160235f1b809d3d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afa2ea536e29cb75ad160235f1b809d3d">&#9670;&#160;</a></span>configForceLinFEFinalize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::configForceLinFEFinalize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2842351f2741f6edacd137b2c2e13ac8" name="a2842351f2741f6edacd137b2c2e13ac8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2842351f2741f6edacd137b2c2e13ac8">&#9670;&#160;</a></span>configForceLinFEInit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::configForceLinFEInit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeDataElectro</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1bf2297f8ea44ad0858b987dabb0702a" name="a1bf2297f8ea44ad0858b987dabb0702a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1bf2297f8ea44ad0858b987dabb0702a">&#9670;&#160;</a></span>createBinObjectsForce()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::createBinObjectsForce </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerForce</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hangingPlusPBCConstraints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManager</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellsVselfBallsDofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellsVselfBallsDofHandlerForce</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellsVselfBallsClosestAtomIdDofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>AtomIdBinIdLocalDofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellFacesVselfBallSurfacesDofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellFacesVselfBallSurfacesDofHandlerForce</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a51d92c2bcfe34d233d86dac3b01ac9e8" name="a51d92c2bcfe34d233d86dac3b01ac9e8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a51d92c2bcfe34d233d86dac3b01ac9e8">&#9670;&#160;</a></span>distributeForceContributionFnlGammaAtoms()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::distributeForceContributionFnlGammaAtoms </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionFnlGammaAtoms</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af92c2aed2fe12b37821f91467bcf454d" name="af92c2aed2fe12b37821f91467bcf454d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af92c2aed2fe12b37821f91467bcf454d">&#9670;&#160;</a></span>distributeForceContributionFPSPLocalGammaAtoms()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::distributeForceContributionFPSPLocalGammaAtoms </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionFPSPLocalGammaAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomsForceDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintsNoneForce</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>configForceVectorLinFE</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a57c273d5e3ceed5fc754068a4ef89bf1" name="a57c273d5e3ceed5fc754068a4ef89bf1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a57c273d5e3ceed5fc754068a4ef89bf1">&#9670;&#160;</a></span>FnlGammaAtomsElementalContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FnlGammaAtomsElementalContribution </td>
+          <td>(</td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionFnlGammaAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, 1, <a class="el" href="namespacedftfe.html#a73e2b419210f295d4c10c14bf6423dd5">C_num1DQuadNLPSP</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a> &gt;() *<a class="el" href="namespacedftfe.html#a7c7b12a9d172ba6c66e1918f2211bbaf">C_numCopies1DQuadNLPSP</a>(), 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEvalNLP</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellIdToCellNumberMap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>zetaDeltaVQuadsFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab8307626a162a73df1210865551ff53a" name="ab8307626a162a73df1210865551ff53a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab8307626a162a73df1210865551ff53a">&#9670;&#160;</a></span>FnlGammaxElementalContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FnlGammaxElementalContribution </td>
+          <td>(</td>
+          <td class="paramtype">dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>FVectQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numQuadPoints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellIdToCellNumberMap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>zetaDeltaVQuadsFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae0ce682396c01b28d8d9701be7c99227" name="ae0ce682396c01b28d8d9701be7c99227"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae0ce682396c01b28d8d9701be7c99227">&#9670;&#160;</a></span>FNonlinearCoreCorrectionGammaAtomsElementalContribution() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FNonlinearCoreCorrectionGammaAtomsElementalContribution </td>
+          <td>(</td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionFNonlinearCoreCorrectionGammaAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, 1, <a class="el" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt; <a class="el" href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">C_rhoNodalPolyOrder</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;()&gt;(), 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreAtoms</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5a0d4d6108e9caffd3ff9862b5444543" name="a5a0d4d6108e9caffd3ff9862b5444543"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5a0d4d6108e9caffd3ff9862b5444543">&#9670;&#160;</a></span>FNonlinearCoreCorrectionGammaAtomsElementalContribution() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FNonlinearCoreCorrectionGammaAtomsElementalContribution </td>
+          <td>(</td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionFNonlinearCoreCorrectionGammaAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, 1, <a class="el" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt; <a class="el" href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">C_rhoNodalPolyOrder</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;()&gt;(), 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vxcQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreAtoms</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6f338532c0a381c9c13c3b7c62dc3fe0" name="a6f338532c0a381c9c13c3b7c62dc3fe0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6f338532c0a381c9c13c3b7c62dc3fe0">&#9670;&#160;</a></span>FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized </td>
+          <td>(</td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionFNonlinearCoreCorrectionGammaAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, 1, <a class="el" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt; <a class="el" href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">C_rhoNodalPolyOrder</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;()&gt;(), 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vxcQuadsSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vxcQuadsSpin1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRhoSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRhoSpin1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCoreAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isXCGGA</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a27ce759c41077b9232c80ae9825d7ec4" name="a27ce759c41077b9232c80ae9825d7ec4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a27ce759c41077b9232c80ae9825d7ec4">&#9670;&#160;</a></span>FPhiTotSmearedChargesGammaAtomsElementalContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FPhiTotSmearedChargesGammaAtomsElementalContribution </td>
+          <td>(</td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionSmearedChargesGammaAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradPhiTotQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nonTrivialAtomIdsMacroCell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bQuadAtomIdsAllAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearedbQuads</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab469d7e8b6ef893de79c06aec80e8f6a" name="ab469d7e8b6ef893de79c06aec80e8f6a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab469d7e8b6ef893de79c06aec80e8f6a">&#9670;&#160;</a></span>FPSPLocalGammaAtomsElementalContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FPSPLocalGammaAtomsElementalContribution </td>
+          <td>(</td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionFPSPLocalGammaAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEValues&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>feValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEFaceValues&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>feFaceValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, 1, <a class="el" href="namespacedftfe.html#af693a6d78be136c07aa0c6c3f0c25857">C_num1DQuadLPSP</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a> &gt;() *<a class="el" href="namespacedftfe.html#ade137f80833458700db8be2681468570">C_numCopies1DQuadLPSP</a>(), 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>phiTotDofHandlerIndexElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLocAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vselfBinsManager</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellsVselfBallsClosestAtomIdDofHandler</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac7a6b13b799ce3a8d6ea4de02ce9bae0" name="ac7a6b13b799ce3a8d6ea4de02ce9bae0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac7a6b13b799ce3a8d6ea4de02ce9bae0">&#9670;&#160;</a></span>FVselfSmearedChargesGammaAtomsElementalContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FVselfSmearedChargesGammaAtomsElementalContribution </td>
+          <td>(</td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceContributionSmearedChargesGammaAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceEval</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradVselfBinQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nonTrivialAtomIdsMacroCell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bQuadAtomIdsAllAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AlignedVector&lt; dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearedbQuads</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a561a0d1c86dc8af0ef9861f17615f26c" name="a561a0d1c86dc8af0ef9861f17615f26c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a561a0d1c86dc8af0ef9861f17615f26c">&#9670;&#160;</a></span>getAtomsForces()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomsForces </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns a copy of the configurational force on all global atoms. </p>
+<p>computeAtomsForces must be called prior to this function call.</p>
+<dl class="section return"><dt>Returns</dt><dd>std::vector&lt;double&gt; flattened array of the configurational force on all atoms, the three force components on each atom being the leading dimension. Units- Hartree/Bohr </dd></dl>
+
+</div>
+</div>
+<a id="a89300d1cc577e78e381e29426a8e981f" name="a89300d1cc577e78e381e29426a8e981f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a89300d1cc577e78e381e29426a8e981f">&#9670;&#160;</a></span>getStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns a copy of the current stress tensor value. </p>
+<p>computeStress must be call prior to this function call.</p>
+<dl class="section return"><dt>Returns</dt><dd>dealii::Tensor&lt;2,3,double&gt; second order stress Tensor in Hartree/Bohr^3 </dd></dl>
+
+</div>
+</div>
+<a id="adad153c519abad59aa25cab0b7de7e21" name="adad153c519abad59aa25cab0b7de7e21"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adad153c519abad59aa25cab0b7de7e21">&#9670;&#160;</a></span>initMoved()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initMoved </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerVectorMatrixFree</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintsVectorMatrixFree</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isElectrostaticsMesh</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>initializes data structures inside forceClass which depend on the moved mesh. </p>
+<p>initMoved is the second step (first step call initUnmoved) of the initialization/reinitialization of force class when starting from a new mesh, and the first step when recomputing forces on a perturbed mesh. initMoved assumes that the triangulation whose reference was passed to the forceClass object in the initUnmoved call now has its nodes moved such that all atomic positions lie on nodes.</p>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+</div>
+</div>
+<a id="add8242f2c10d9a7e33a959228e155cff" name="add8242f2c10d9a7e33a959228e155cff"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#add8242f2c10d9a7e33a959228e155cff">&#9670;&#160;</a></span>initPseudoData()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initPseudoData </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>initializes and precomputes pseudopotential related data structuers required for configurational force and stress computation. </p>
+<p>This function is only activated for pseudopotential calculations and is currently called when initializing/reinitializing the dftClass object. This function initializes and precomputes the pseudopotential datastructures for local and non-local parts. Separate internal function calls are made for KB and ONCV projectors.</p>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+</div>
+</div>
+<a id="a384f85ba12982346cfd0870e49439846" name="a384f85ba12982346cfd0870e49439846"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a384f85ba12982346cfd0870e49439846">&#9670;&#160;</a></span>initUnmoved()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initUnmoved </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Triangulation&lt; 3, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>triangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Triangulation&lt; 3, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>serialTriangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>domainBoundingVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isElectrostaticsMesh</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>initializes data structures inside forceClass assuming unmoved triangulation. </p>
+<p>initUnmoved is the first step of the initialization/reinitialization of force class when starting from a new unmoved triangulation. It creates the dofHandler with linear finite elements and three components corresponding to the three force components. It also creates the corresponding constraint matrices which is why an unmoved triangulation is necessary. Finally this function also initializes the gaussianMovePar data member.</p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">triangulation</td><td>reference to unmoved triangulation where the mesh nodes have not been manually moved. </td></tr>
+    <tr><td class="paramname">isElectrostaticsMesh</td><td>boolean parameter specifying whether this triangulatio is to be used for for the electrostatics part of the configurational force. </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+</div>
+</div>
+<a id="a62018391fc6cd3b2ea1c19b8d6b02e90" name="a62018391fc6cd3b2ea1c19b8d6b02e90"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a62018391fc6cd3b2ea1c19b8d6b02e90">&#9670;&#160;</a></span>locateAtomCoreNodesForce()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::locateAtomCoreNodesForce </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerForce</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::IndexSet &amp;</td>          <td class="paramname"><span class="paramname"><em>locally_owned_dofsForce</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomsForceDofs</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>get the value of Gaussian generator parameter (d_gaussianConstant). Gaussian generator: Gamma(r)= exp(-d_gaussianConstant*r^2). </p>
+<p>Locates and stores the global dof indices of d_dofHandlerForce whose cooridinates match with the atomic positions.</p>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+</div>
+</div>
+<a id="afe454b4a084001b8f063505a701c5f75" name="afe454b4a084001b8f063505a701c5f75"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afe454b4a084001b8f063505a701c5f75">&#9670;&#160;</a></span>printAtomsForces()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::printAtomsForces </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>prints the currently stored configurational forces on atoms and the Gaussian generator constant used to compute them. </p>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+</div>
+</div>
+<a id="a52cd02f7190c7df0a35accb7f5563b75" name="a52cd02f7190c7df0a35accb7f5563b75"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a52cd02f7190c7df0a35accb7f5563b75">&#9670;&#160;</a></span>printStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::printStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>prints the currently stored configurational stress tensor. </p>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+</div>
+</div>
+<a id="a72c6d9d107c5def20b29a335f2376456" name="a72c6d9d107c5def20b29a335f2376456"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a72c6d9d107c5def20b29a335f2376456">&#9670;&#160;</a></span>stressEnlElementalContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::stressEnlElementalContribution </td>
+          <td>(</td>
+          <td class="paramtype">dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>stressContribution</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numQuadPoints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>jxwQuadsSubCells</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cell</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellIdToCellNumberMap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>zetalmDeltaVlProductDistImageAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isSpinPolarized</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Friends And Related Symbol Documentation</h2>
+<a id="a1d36a89b82e9854f2cc09882b337012b" name="a1d36a89b82e9854f2cc09882b337012b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1d36a89b82e9854f2cc09882b337012b">&#9670;&#160;</a></span>dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">friend</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">class</a> <a class="el" href="classdftfe_1_1dft_class.html">dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">friend</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a379686f32f304210a52bdff9280c83ac" name="a379686f32f304210a52bdff9280c83ac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a379686f32f304210a52bdff9280c83ac">&#9670;&#160;</a></span>d_allowGaussianOverlapOnAtoms</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_allowGaussianOverlapOnAtoms = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abed1278671214674809aa079c17cce48" name="abed1278671214674809aa079c17cce48"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abed1278671214674809aa079c17cce48">&#9670;&#160;</a></span>d_AtomIdBinIdLocalDofHandler</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_AtomIdBinIdLocalDofHandler</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: stores the map of atom Id (only in the local processor) to the vself bin Id. </p>
+
+</div>
+</div>
+<a id="a02d233c7468c68f88f1a8ae93dc61a64" name="a02d233c7468c68f88f1a8ae93dc61a64"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a02d233c7468c68f88f1a8ae93dc61a64">&#9670;&#160;</a></span>d_AtomIdBinIdLocalDofHandlerElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_AtomIdBinIdLocalDofHandlerElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: stores the map of atom Id (only in the local processor) to the vself bin Id. </p>
+
+</div>
+</div>
+<a id="a4614f103ab7f487a18de7c828c6b4729" name="a4614f103ab7f487a18de7c828c6b4729"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4614f103ab7f487a18de7c828c6b4729">&#9670;&#160;</a></span>d_atomsForceDofs</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;std::pair&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomsForceDofs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: map &lt; &lt;atomId,force component&gt;, globaldof in d_dofHandlerForce&gt; </p>
+
+</div>
+</div>
+<a id="ac86def9030a9caabd61d53b2ae50c2f1" name="ac86def9030a9caabd61d53b2ae50c2f1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac86def9030a9caabd61d53b2ae50c2f1">&#9670;&#160;</a></span>d_atomsForceDofsElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;std::pair&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomsForceDofsElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: map &lt; &lt;atomId,force component&gt;, globaldof in d_dofHandlerForceElectro&gt; </p>
+
+</div>
+</div>
+<a id="a77212bc7e20020951da93706ff752396" name="a77212bc7e20020951da93706ff752396"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a77212bc7e20020951da93706ff752396">&#9670;&#160;</a></span>d_cellFacesVselfBallSurfacesDofHandler</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellFacesVselfBallSurfacesDofHandler</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4716bc336170e1e4649de746d66df645" name="a4716bc336170e1e4649de746d66df645"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4716bc336170e1e4649de746d66df645">&#9670;&#160;</a></span>d_cellFacesVselfBallSurfacesDofHandlerElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellFacesVselfBallSurfacesDofHandlerElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a06d60f5c9acb9bfbd342d4c1b79e126b" name="a06d60f5c9acb9bfbd342d4c1b79e126b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a06d60f5c9acb9bfbd342d4c1b79e126b">&#9670;&#160;</a></span>d_cellFacesVselfBallSurfacesDofHandlerForce</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellFacesVselfBallSurfacesDofHandlerForce</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5804478646cab43e681239dc2b7fabc4" name="a5804478646cab43e681239dc2b7fabc4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5804478646cab43e681239dc2b7fabc4">&#9670;&#160;</a></span>d_cellFacesVselfBallSurfacesDofHandlerForceElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellFacesVselfBallSurfacesDofHandlerForceElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a73ea37f370a3ae8ce11ed1cfc0824306" name="a73ea37f370a3ae8ce11ed1cfc0824306"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a73ea37f370a3ae8ce11ed1cfc0824306">&#9670;&#160;</a></span>d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae52a8a67d46f56fc2b84a8bd65bcd481" name="ae52a8a67d46f56fc2b84a8bd65bcd481"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae52a8a67d46f56fc2b84a8bd65bcd481">&#9670;&#160;</a></span>d_cellsVselfBallsClosestAtomIdDofHandler</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellsVselfBallsClosestAtomIdDofHandler</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: stores map of vself ball cell Id to the closest atom Id of that cell. Outer vector over vself bins. </p>
+
+</div>
+</div>
+<a id="a7692699ab574d1023bc526bee3d6f2c9" name="a7692699ab574d1023bc526bee3d6f2c9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7692699ab574d1023bc526bee3d6f2c9">&#9670;&#160;</a></span>d_cellsVselfBallsClosestAtomIdDofHandlerElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellsVselfBallsClosestAtomIdDofHandlerElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: stores map of vself ball cell Id to the closest atom Id of that cell. Outer vector over vself bins. </p>
+
+</div>
+</div>
+<a id="ad925d170054fd4be29398241a050207c" name="ad925d170054fd4be29398241a050207c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad925d170054fd4be29398241a050207c">&#9670;&#160;</a></span>d_cellsVselfBallsDofHandler</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellsVselfBallsDofHandler</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: stores cell iterators of all cells in dftPtr-&gt;d_dofHandler which are part of the vself ball. Outer vector is over vself bins. </p>
+
+</div>
+</div>
+<a id="ae04b18e926151d756bf33938819b8ad0" name="ae04b18e926151d756bf33938819b8ad0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae04b18e926151d756bf33938819b8ad0">&#9670;&#160;</a></span>d_cellsVselfBallsDofHandlerElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellsVselfBallsDofHandlerElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: stores cell iterators of all cells in dftPtr-&gt;d_dofHandler which are part of the vself ball. Outer vector is over vself bins. </p>
+
+</div>
+</div>
+<a id="af5004829c8a7762cb185cb280393361d" name="af5004829c8a7762cb185cb280393361d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af5004829c8a7762cb185cb280393361d">&#9670;&#160;</a></span>d_cellsVselfBallsDofHandlerForce</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellsVselfBallsDofHandlerForce</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: stores cell iterators of all cells in d_dofHandlerForce which are part of the vself ball. Outer vector is over vself bins. </p>
+
+</div>
+</div>
+<a id="ab038d0a21df2e772916767b0139f66df" name="ab038d0a21df2e772916767b0139f66df"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab038d0a21df2e772916767b0139f66df">&#9670;&#160;</a></span>d_cellsVselfBallsDofHandlerForceElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_cellsVselfBallsDofHandlerForceElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: stores cell iterators of all cells in d_dofHandlerForce which are part of the vself ball. Outer vector is over vself bins. </p>
+
+</div>
+</div>
+<a id="af27b2346c6a37980b2d383d5715607e8" name="af27b2346c6a37980b2d383d5715607e8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af27b2346c6a37980b2d383d5715607e8">&#9670;&#160;</a></span>d_configForceVectorLinFE</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_configForceVectorLinFE</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Parallel distributed vector field which stores the configurational force for each fem node corresponding to linear shape function generator (see equations 52-53 in (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>)). This vector doesn't contain contribution from terms which have sums over k points. </p>
+
+</div>
+</div>
+<a id="a79283c54c001778c74a39de9bc4bc67c" name="a79283c54c001778c74a39de9bc4bc67c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a79283c54c001778c74a39de9bc4bc67c">&#9670;&#160;</a></span>d_configForceVectorLinFEElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_configForceVectorLinFEElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Parallel distributed vector field which stores the configurational force for each fem node corresponding to linear shape function generator (see equations 52-53 in (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>)). This vector only containts contribution from the electrostatic part. </p>
+
+</div>
+</div>
+<a id="a875d4e64b7f6f78546a360242212cff8" name="a875d4e64b7f6f78546a360242212cff8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a875d4e64b7f6f78546a360242212cff8">&#9670;&#160;</a></span>d_constraintsNoneForce</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsNoneForce</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Constraint matrix for hanging node and periodic constaints on d_dofHandlerForce. </p>
+
+</div>
+</div>
+<a id="a4ff8afdd42b2d171959a8dff841ff54d" name="a4ff8afdd42b2d171959a8dff841ff54d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4ff8afdd42b2d171959a8dff841ff54d">&#9670;&#160;</a></span>d_constraintsNoneForceElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_constraintsNoneForceElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Constraint matrix for hanging node and periodic constaints on d_dofHandlerForceElectro. </p>
+
+</div>
+</div>
+<a id="a1a63f5536cc11ad44271a032dd945675" name="a1a63f5536cc11ad44271a032dd945675"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1a63f5536cc11ad44271a032dd945675">&#9670;&#160;</a></span>d_dftParams</h2>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a>&amp; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dftParams</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa5a4298dee898fa424b4d7961632762c" name="aa5a4298dee898fa424b4d7961632762c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa5a4298dee898fa424b4d7961632762c">&#9670;&#160;</a></span>d_dofHandlerForce</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::DoFHandler&lt;3&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dofHandlerForce</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a10e3cf6d63f110f89436d127479725e9" name="a10e3cf6d63f110f89436d127479725e9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a10e3cf6d63f110f89436d127479725e9">&#9670;&#160;</a></span>d_dofHandlerForceElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::DoFHandler&lt;3&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_dofHandlerForceElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a87659785db429ed309bb0b618465147c" name="a87659785db429ed309bb0b618465147c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a87659785db429ed309bb0b618465147c">&#9670;&#160;</a></span>d_forceAtomsFloating</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_forceAtomsFloating</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9846537fe37ef12d969ed1fae292e050" name="a9846537fe37ef12d969ed1fae292e050"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9846537fe37ef12d969ed1fae292e050">&#9670;&#160;</a></span>d_forceDofHandlerIndex</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_forceDofHandlerIndex</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Index of the d_dofHandlerForce in the MatrixFree object stored in dftClass. This is required to correctly use FEEvaluation class. </p>
+
+</div>
+</div>
+<a id="a047aeb91f0e6369eb681f9bf85aca34b" name="a047aeb91f0e6369eb681f9bf85aca34b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a047aeb91f0e6369eb681f9bf85aca34b">&#9670;&#160;</a></span>d_forceDofHandlerIndexElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_forceDofHandlerIndexElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Index of the d_dofHandlerForceElectro in the MatrixFree object stored in dftClass. This is required to correctly use FEEvaluation class. </p>
+
+</div>
+</div>
+<a id="acc00594003ae6a4f7290f431e497e0d0" name="acc00594003ae6a4f7290f431e497e0d0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acc00594003ae6a4f7290f431e497e0d0">&#9670;&#160;</a></span>d_gaussianWeightsVecAtoms</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_gaussianWeightsVecAtoms</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a204c44dd2f864a6c5232c06d1b43cb25" name="a204c44dd2f864a6c5232c06d1b43cb25"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a204c44dd2f864a6c5232c06d1b43cb25">&#9670;&#160;</a></span>d_globalAtomsForces</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_globalAtomsForces</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Storage for configurational force on all global atoms. </p>
+<p>Gaussian generator constant. Gaussian generator: Gamma(r)= exp(-d_gaussianConstant*r^2) FIXME: Until the hanging nodes surface integral issue is fixed use a value &gt;=4.0 </p>
+
+</div>
+</div>
+<a id="aaee4fe06b33971d1fa79499b9276eeac" name="aaee4fe06b33971d1fa79499b9276eeac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaee4fe06b33971d1fa79499b9276eeac">&#9670;&#160;</a></span>d_locally_owned_dofsForce</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_locally_owned_dofsForce</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>dealii::IndexSet of locally owned dofs of in d_dofHandlerForce the current processor </p>
+
+</div>
+</div>
+<a id="a9bf44409aa1737463dcda02fd5ba6b42" name="a9bf44409aa1737463dcda02fd5ba6b42"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9bf44409aa1737463dcda02fd5ba6b42">&#9670;&#160;</a></span>d_locally_owned_dofsForceElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_locally_owned_dofsForceElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>dealii::IndexSet of locally owned dofs of in d_dofHandlerForceElectro the current processor </p>
+
+</div>
+</div>
+<a id="ae0d4f29e68ff8ee38a7fd35ec6139f5b" name="ae0d4f29e68ff8ee38a7fd35ec6139f5b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae0d4f29e68ff8ee38a7fd35ec6139f5b">&#9670;&#160;</a></span>d_locally_relevant_dofsForce</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_locally_relevant_dofsForce</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>dealii::IndexSet of locally relevant dofs of in d_dofHandlerForce the current processor </p>
+
+</div>
+</div>
+<a id="adab0cf4089dfbad4e2467a994637b84c" name="adab0cf4089dfbad4e2467a994637b84c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adab0cf4089dfbad4e2467a994637b84c">&#9670;&#160;</a></span>d_locally_relevant_dofsForceElectro</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_locally_relevant_dofsForceElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>dealii::IndexSet of locally relevant dofs of in d_dofHandlerForceElectro the current processor </p>
+
+</div>
+</div>
+<a id="a7b391910d0c87744bd2dae5791efc711" name="a7b391910d0c87744bd2dae5791efc711"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7b391910d0c87744bd2dae5791efc711">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>domain decomposition mpi_communicator </p>
+
+</div>
+</div>
+<a id="a2575c210cffba1947e7652569d100602" name="a2575c210cffba1947e7652569d100602"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2575c210cffba1947e7652569d100602">&#9670;&#160;</a></span>d_stress</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt;2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_stress</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Storage for configurational stress tensor. </p>
+
+</div>
+</div>
+<a id="af5e3b6427522b5b6ca8ba23266612185" name="af5e3b6427522b5b6ca8ba23266612185"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af5e3b6427522b5b6ca8ba23266612185">&#9670;&#160;</a></span>d_stressKPoints</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt;2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_stressKPoints</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad0cd4b73d770233e6d1ed0596ee92979" name="ad0cd4b73d770233e6d1ed0596ee92979"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad0cd4b73d770233e6d1ed0596ee92979">&#9670;&#160;</a></span>dftPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_class.html">dftClass</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;* <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::dftPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>pointer to dft class </p>
+
+</div>
+</div>
+<a id="a89123c63740f5781c70567976409fb53" name="a89123c63740f5781c70567976409fb53"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a89123c63740f5781c70567976409fb53">&#9670;&#160;</a></span>FEForce</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::FESystem&lt;3&gt; <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FEForce</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Finite element object for configurational force computation. Linear finite elements with three force field components are used. </p>
+
+</div>
+</div>
+<a id="a6843685a409b73da7bf97d87b687d40a" name="a6843685a409b73da7bf97d87b687d40a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6843685a409b73da7bf97d87b687d40a">&#9670;&#160;</a></span>mpi_communicator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>domain decomposition mpi_communicator </p>
+
+</div>
+</div>
+<a id="a565498c6cbf8c046c8864861c197f43e" name="a565498c6cbf8c046c8864861c197f43e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a565498c6cbf8c046c8864861c197f43e">&#9670;&#160;</a></span>n_mpi_processes</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::n_mpi_processes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>number of mpi processes in the current pool </p>
+
+</div>
+</div>
+<a id="a433105e9cc48e25f507e684efd50bdcb" name="a433105e9cc48e25f507e684efd50bdcb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a433105e9cc48e25f507e684efd50bdcb">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>conditional stream object to enable printing only on root processor across all pools </p>
+
+</div>
+</div>
+<a id="a44d2837f1e5f4fb39f29ac82c43d31ed" name="a44d2837f1e5f4fb39f29ac82c43d31ed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a44d2837f1e5f4fb39f29ac82c43d31ed">&#9670;&#160;</a></span>this_mpi_process</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>current mpi process id in the current pool </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="force_8h_source.html">force.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/classdftfe_1_1geo_opt_cell-members.html b/classdftfe_1_1geo_opt_cell-members.html
new file mode 100644
index 000000000..e655ec06f
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+++ b/classdftfe_1_1geo_opt_cell-members.html
@@ -0,0 +1,123 @@
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1geo_opt_cell.html">geoOptCell</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::geoOptCell Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a59e3d8bc4c77148f9b9489fac2b9c06d">d_dftPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a12dbbce9ea2824adefec883a36ec786c">d_domainVolumeInitial</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a82b1268f5d9704970a98561787dcdbcb">d_isRestart</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a2f922fd6b6d94bdeadb8962f8003cdd5">d_isScfRestart</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#ae0bce252b6520a3cc7369f56071a87f5">d_nonLinearSolverPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a3b06b0e863475e7dbfb99ba914c48bfb">d_relaxationFlags</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#aac789c63ec9233e932960c417f8ea3a9">d_restartPath</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a7903376e67369a376b85c0b07d5dc6fd">d_solver</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a058774f6262da2d80f361ad6b92bd8d1">d_solverRestart</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a74afc9a61133ea4fe2ceb3748e9b9af7">d_solverRestartPath</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a88bfe00b950cb384805654e042e25134">d_strainEpsilon</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#ab3da9ac4da6a018124fb452e47c773a0">d_totalUpdateCalls</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a9725a2266871b35b8d5535c5a3448ce2">geoOptCell</a>(dftBase *dftPtr, const MPI_Comm &amp;mpi_comm_parent, const bool restart=false)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#aa92ad2dd7b55f1159002473d9419f8f1">getMPICommunicator</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#ab7a19d891948b672f1549898ba1ab143">getNumberUnknowns</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a9a68cbbd70a82f45996f1467c9ed0208">getUnknownCountFlag</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#aeb71bf02a24e6b2e20de6bcf591ac0cf">gradient</a>(std::vector&lt; double &gt; &amp;gradient)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#aef69c41c505114e8d698b13afd3c1e19">init</a>(const std::string &amp;restartPath)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a88304029eedfadb7ba9f4c37f56e6932">isConverged</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#ae7348b709510b4070a5dbbded9c55ee3">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#afc0ae256aafc7e1efb012aa73e968e1a">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">nonlinearSolverProblem</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a9979567120cc38ffe6732b36c7826a09">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#ac89fb1efead7b14abc19cc67e5a719df">precondition</a>(std::vector&lt; double &gt; &amp;s, const std::vector&lt; double &gt; &amp;gradient)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a535b250bcee9c5f61a778238bd8a520a">run</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a889f90082046defab1e68c1ff044c5ce">save</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a0b63235c81c90ac29c3cf07ff5b496d7">solution</a>(std::vector&lt; double &gt; &amp;solution)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#af6650f4b024049748d224b01f68e0166">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#af2cf10b9c50558d82db94539ec927383">update</a>(const std::vector&lt; double &gt; &amp;solution, const bool computeStress=true, const bool useSingleAtomSolutionsInitialGuess=false)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#a4c8bab0fb3292edf21e95b2f98ce6666">value</a>(std::vector&lt; double &gt; &amp;functionValue)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html#ae033e40f4a9baf62f194329e87b43e21">writeMesh</a>(std::string meshFileName)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">~nonlinearSolverProblem</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+</table></div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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new file mode 100644
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+++ b/classdftfe_1_1geo_opt_cell.html
@@ -0,0 +1,982 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1geo_opt_cell.html">geoOptCell</a></li>  </ul>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1geo_opt_cell-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::geoOptCell Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>problem class for cell stress relaxation solver.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="geo_opt_cell_8h_source.html">geoOptCell.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::geoOptCell:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1geo_opt_cell.png" usemap="#dftfe::geoOptCell_map" alt=""/>
+  <map id="dftfe::geoOptCell_map" name="dftfe::geoOptCell_map">
+<area href="classdftfe_1_1nonlinear_solver_problem.html" title="Abstract class for solver functions." alt="dftfe::nonlinearSolverProblem" shape="rect" coords="0,0,179,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a9725a2266871b35b8d5535c5a3448ce2" id="r_a9725a2266871b35b8d5535c5a3448ce2"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9725a2266871b35b8d5535c5a3448ce2">geoOptCell</a> (<a class="el" href="classdftfe_1_1dft_base.html">dftBase</a> *dftPtr, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> restart=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:a9725a2266871b35b8d5535c5a3448ce2"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a9725a2266871b35b8d5535c5a3448ce2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aef69c41c505114e8d698b13afd3c1e19" id="r_aef69c41c505114e8d698b13afd3c1e19"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aef69c41c505114e8d698b13afd3c1e19">init</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">restartPath</a>)</td></tr>
+<tr class="memdesc:aef69c41c505114e8d698b13afd3c1e19"><td class="mdescLeft">&#160;</td><td class="mdescRight">initializes the data member d_relaxationFlags.  <br /></td></tr>
+<tr class="separator:aef69c41c505114e8d698b13afd3c1e19"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a535b250bcee9c5f61a778238bd8a520a" id="r_a535b250bcee9c5f61a778238bd8a520a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a535b250bcee9c5f61a778238bd8a520a">run</a> ()</td></tr>
+<tr class="memdesc:a535b250bcee9c5f61a778238bd8a520a"><td class="mdescLeft">&#160;</td><td class="mdescRight">calls the cell stress relaxation solver.  <br /></td></tr>
+<tr class="separator:a535b250bcee9c5f61a778238bd8a520a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae033e40f4a9baf62f194329e87b43e21" id="r_ae033e40f4a9baf62f194329e87b43e21"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae033e40f4a9baf62f194329e87b43e21">writeMesh</a> (std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">meshFileName</a>)</td></tr>
+<tr class="memdesc:ae033e40f4a9baf62f194329e87b43e21"><td class="mdescLeft">&#160;</td><td class="mdescRight">writes the current fem mesh.  <br /></td></tr>
+<tr class="separator:ae033e40f4a9baf62f194329e87b43e21"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab7a19d891948b672f1549898ba1ab143" id="r_ab7a19d891948b672f1549898ba1ab143"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab7a19d891948b672f1549898ba1ab143">getNumberUnknowns</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ab7a19d891948b672f1549898ba1ab143"><td class="mdescLeft">&#160;</td><td class="mdescRight">Obtain number of unknowns (depends on the stress relaxation constraint type).  <br /></td></tr>
+<tr class="separator:ab7a19d891948b672f1549898ba1ab143"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aeb71bf02a24e6b2e20de6bcf591ac0cf" id="r_aeb71bf02a24e6b2e20de6bcf591ac0cf"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aeb71bf02a24e6b2e20de6bcf591ac0cf">gradient</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;gradient)</td></tr>
+<tr class="memdesc:aeb71bf02a24e6b2e20de6bcf591ac0cf"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute function gradient (stress).  <br /></td></tr>
+<tr class="separator:aeb71bf02a24e6b2e20de6bcf591ac0cf"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af2cf10b9c50558d82db94539ec927383" id="r_af2cf10b9c50558d82db94539ec927383"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af2cf10b9c50558d82db94539ec927383">update</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="#a0b63235c81c90ac29c3cf07ff5b496d7">solution</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> computeStress=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsInitialGuess</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:af2cf10b9c50558d82db94539ec927383"><td class="mdescLeft">&#160;</td><td class="mdescRight">Update the strain tensor epsilon.  <br /></td></tr>
+<tr class="separator:af2cf10b9c50558d82db94539ec927383"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a889f90082046defab1e68c1ff044c5ce" id="r_a889f90082046defab1e68c1ff044c5ce"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a889f90082046defab1e68c1ff044c5ce">save</a> ()</td></tr>
+<tr class="memdesc:a889f90082046defab1e68c1ff044c5ce"><td class="mdescLeft">&#160;</td><td class="mdescRight">create checkpoint file for current domain bounding vectors and atomic coordinates.  <br /></td></tr>
+<tr class="separator:a889f90082046defab1e68c1ff044c5ce"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a88304029eedfadb7ba9f4c37f56e6932" id="r_a88304029eedfadb7ba9f4c37f56e6932"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a88304029eedfadb7ba9f4c37f56e6932">isConverged</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a88304029eedfadb7ba9f4c37f56e6932"><td class="mdescLeft">&#160;</td><td class="mdescRight">check for convergence.  <br /></td></tr>
+<tr class="separator:a88304029eedfadb7ba9f4c37f56e6932"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa92ad2dd7b55f1159002473d9419f8f1" id="r_aa92ad2dd7b55f1159002473d9419f8f1"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa92ad2dd7b55f1159002473d9419f8f1">getMPICommunicator</a> ()</td></tr>
+<tr class="memdesc:aa92ad2dd7b55f1159002473d9419f8f1"><td class="mdescLeft">&#160;</td><td class="mdescRight">get MPI communicator.  <br /></td></tr>
+<tr class="separator:aa92ad2dd7b55f1159002473d9419f8f1"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4c8bab0fb3292edf21e95b2f98ce6666" id="r_a4c8bab0fb3292edf21e95b2f98ce6666"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4c8bab0fb3292edf21e95b2f98ce6666">value</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">functionValue</a>)</td></tr>
+<tr class="memdesc:a4c8bab0fb3292edf21e95b2f98ce6666"><td class="mdescLeft">&#160;</td><td class="mdescRight">Not implemented.  <br /></td></tr>
+<tr class="separator:a4c8bab0fb3292edf21e95b2f98ce6666"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac89fb1efead7b14abc19cc67e5a719df" id="r_ac89fb1efead7b14abc19cc67e5a719df"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac89fb1efead7b14abc19cc67e5a719df">precondition</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">s</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="#aeb71bf02a24e6b2e20de6bcf591ac0cf">gradient</a>)</td></tr>
+<tr class="memdesc:ac89fb1efead7b14abc19cc67e5a719df"><td class="mdescLeft">&#160;</td><td class="mdescRight">Not implemented.  <br /></td></tr>
+<tr class="separator:ac89fb1efead7b14abc19cc67e5a719df"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0b63235c81c90ac29c3cf07ff5b496d7" id="r_a0b63235c81c90ac29c3cf07ff5b496d7"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a0b63235c81c90ac29c3cf07ff5b496d7">solution</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;solution)</td></tr>
+<tr class="memdesc:a0b63235c81c90ac29c3cf07ff5b496d7"><td class="mdescLeft">&#160;</td><td class="mdescRight">Not implemented.  <br /></td></tr>
+<tr class="separator:a0b63235c81c90ac29c3cf07ff5b496d7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9a68cbbd70a82f45996f1467c9ed0208" id="r_a9a68cbbd70a82f45996f1467c9ed0208"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9a68cbbd70a82f45996f1467c9ed0208">getUnknownCountFlag</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a9a68cbbd70a82f45996f1467c9ed0208"><td class="mdescLeft">&#160;</td><td class="mdescRight">Not implemented.  <br /></td></tr>
+<tr class="separator:a9a68cbbd70a82f45996f1467c9ed0208"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1nonlinear_solver_problem"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1nonlinear_solver_problem')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td></tr>
+<tr class="memitem:a6f468b90032ab9339b639b20109706f5 inherit pub_methods_classdftfe_1_1nonlinear_solver_problem" id="r_a6f468b90032ab9339b639b20109706f5"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">nonlinearSolverProblem</a> ()</td></tr>
+<tr class="memdesc:a6f468b90032ab9339b639b20109706f5 inherit pub_methods_classdftfe_1_1nonlinear_solver_problem"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a6f468b90032ab9339b639b20109706f5 inherit pub_methods_classdftfe_1_1nonlinear_solver_problem"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a859578af1f37f26d4a5e2d5481c4ceab inherit pub_methods_classdftfe_1_1nonlinear_solver_problem" id="r_a859578af1f37f26d4a5e2d5481c4ceab"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">~nonlinearSolverProblem</a> ()=0</td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a3b06b0e863475e7dbfb99ba914c48bfb" id="r_a3b06b0e863475e7dbfb99ba914c48bfb"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3b06b0e863475e7dbfb99ba914c48bfb">d_relaxationFlags</a></td></tr>
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+<tr class="separator:a12dbbce9ea2824adefec883a36ec786c"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a88bfe00b950cb384805654e042e25134"><td class="mdescLeft">&#160;</td><td class="mdescRight">current strain tensor applied on the domain  <br /></td></tr>
+<tr class="separator:a88bfe00b950cb384805654e042e25134"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a59e3d8bc4c77148f9b9489fac2b9c06d"><td class="mdescLeft">&#160;</td><td class="mdescRight">pointer to dft class  <br /></td></tr>
+<tr class="separator:a59e3d8bc4c77148f9b9489fac2b9c06d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae0bce252b6520a3cc7369f56071a87f5" id="r_ae0bce252b6520a3cc7369f56071a87f5"><td class="memItemLeft" align="right" valign="top">std::unique_ptr&lt; <a class="el" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae0bce252b6520a3cc7369f56071a87f5">d_nonLinearSolverPtr</a></td></tr>
+<tr class="separator:ae0bce252b6520a3cc7369f56071a87f5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae7348b709510b4070a5dbbded9c55ee3" id="r_ae7348b709510b4070a5dbbded9c55ee3"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae7348b709510b4070a5dbbded9c55ee3">mpi_communicator</a></td></tr>
+<tr class="memdesc:ae7348b709510b4070a5dbbded9c55ee3"><td class="mdescLeft">&#160;</td><td class="mdescRight">parallel communication objects  <br /></td></tr>
+<tr class="separator:ae7348b709510b4070a5dbbded9c55ee3"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:afc0ae256aafc7e1efb012aa73e968e1a"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:af6650f4b024049748d224b01f68e0166"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9979567120cc38ffe6732b36c7826a09" id="r_a9979567120cc38ffe6732b36c7826a09"><td class="memItemLeft" align="right" valign="top">dealii::ConditionalOStream&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9979567120cc38ffe6732b36c7826a09">pcout</a></td></tr>
+<tr class="memdesc:a9979567120cc38ffe6732b36c7826a09"><td class="mdescLeft">&#160;</td><td class="mdescRight">conditional stream object  <br /></td></tr>
+<tr class="separator:a9979567120cc38ffe6732b36c7826a09"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>problem class for cell stress relaxation solver. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a9725a2266871b35b8d5535c5a3448ce2" name="a9725a2266871b35b8d5535c5a3448ce2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9725a2266871b35b8d5535c5a3448ce2">&#9670;&#160;</a></span>geoOptCell()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::geoOptCell::geoOptCell </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a> *</td>          <td class="paramname"><span class="paramname"><em>dftPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>restart</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">_dftPtr</td><td>pointer to dftClass </td></tr>
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi_communicator </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="aa92ad2dd7b55f1159002473d9419f8f1" name="aa92ad2dd7b55f1159002473d9419f8f1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa92ad2dd7b55f1159002473d9419f8f1">&#9670;&#160;</a></span>getMPICommunicator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; dftfe::geoOptCell::getMPICommunicator </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>get MPI communicator. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aa7975ffa832002cd2ae29185590775be">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="ab7a19d891948b672f1549898ba1ab143" name="ab7a19d891948b672f1549898ba1ab143"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab7a19d891948b672f1549898ba1ab143">&#9670;&#160;</a></span>getNumberUnknowns()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptCell::getNumberUnknowns </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Obtain number of unknowns (depends on the stress relaxation constraint type). </p>
+<dl class="section return"><dt>Returns</dt><dd>int Number of unknowns. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab1d9fe730067d7e7f920b26daf06f117">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a9a68cbbd70a82f45996f1467c9ed0208" name="a9a68cbbd70a82f45996f1467c9ed0208"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9a68cbbd70a82f45996f1467c9ed0208">&#9670;&#160;</a></span>getUnknownCountFlag()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; dftfe::geoOptCell::getUnknownCountFlag </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Not implemented. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a8199691b5b2cb164c078be900440a659">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="aeb71bf02a24e6b2e20de6bcf591ac0cf" name="aeb71bf02a24e6b2e20de6bcf591ac0cf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeb71bf02a24e6b2e20de6bcf591ac0cf">&#9670;&#160;</a></span>gradient()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptCell::gradient </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradient</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute function gradient (stress). </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">gradient</td><td>STL vector for gradient values. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="aef69c41c505114e8d698b13afd3c1e19" name="aef69c41c505114e8d698b13afd3c1e19"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef69c41c505114e8d698b13afd3c1e19">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptCell::init </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>restartPath</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>initializes the data member d_relaxationFlags. </p>
+
+</div>
+</div>
+<a id="a88304029eedfadb7ba9f4c37f56e6932" name="a88304029eedfadb7ba9f4c37f56e6932"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a88304029eedfadb7ba9f4c37f56e6932">&#9670;&#160;</a></span>isConverged()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::geoOptCell::isConverged </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>check for convergence. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a4fe8570a516d3fc119c460c9530bb390">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="ac89fb1efead7b14abc19cc67e5a719df" name="ac89fb1efead7b14abc19cc67e5a719df"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac89fb1efead7b14abc19cc67e5a719df">&#9670;&#160;</a></span>precondition()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptCell::precondition </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>s</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradient</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Not implemented. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab69b0c16859fddb24baafb6c514a2612">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a535b250bcee9c5f61a778238bd8a520a" name="a535b250bcee9c5f61a778238bd8a520a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a535b250bcee9c5f61a778238bd8a520a">&#9670;&#160;</a></span>run()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptCell::run </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>calls the cell stress relaxation solver. </p>
+<p>The Polak–Ribière nonlinear CG solver with secant based line search is used for the stress relaxation.</p>
+<dl class="section return"><dt>Returns</dt><dd>int total geometry update calls </dd></dl>
+
+</div>
+</div>
+<a id="a889f90082046defab1e68c1ff044c5ce" name="a889f90082046defab1e68c1ff044c5ce"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a889f90082046defab1e68c1ff044c5ce">&#9670;&#160;</a></span>save()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptCell::save </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>create checkpoint file for current domain bounding vectors and atomic coordinates. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aef5a7d70f38f60fc254553b3cf42c12d">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a0b63235c81c90ac29c3cf07ff5b496d7" name="a0b63235c81c90ac29c3cf07ff5b496d7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0b63235c81c90ac29c3cf07ff5b496d7">&#9670;&#160;</a></span>solution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptCell::solution </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solution</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Not implemented. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="af2cf10b9c50558d82db94539ec927383" name="af2cf10b9c50558d82db94539ec927383"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af2cf10b9c50558d82db94539ec927383">&#9670;&#160;</a></span>update()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptCell::update </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solution</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeStress</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSingleAtomSolutionsInitialGuess</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Update the strain tensor epsilon. </p>
+<p>The new strain tensor is epsilonNew= epsilon+ delta(epsilon). Since epsilon strain is already applied to the domain. The new strain to be applied to the domain is epsilonNew*inv(epsilon)</p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">solution</td><td>delta(epsilon). </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a81ca4f3595908a92b64750edcd6b1068">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a4c8bab0fb3292edf21e95b2f98ce6666" name="a4c8bab0fb3292edf21e95b2f98ce6666"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4c8bab0fb3292edf21e95b2f98ce6666">&#9670;&#160;</a></span>value()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptCell::value </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>functionValue</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Not implemented. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a3448d983593e8e98ee594e4285f1f465">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="ae033e40f4a9baf62f194329e87b43e21" name="ae033e40f4a9baf62f194329e87b43e21"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae033e40f4a9baf62f194329e87b43e21">&#9670;&#160;</a></span>writeMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptCell::writeMesh </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>meshFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>writes the current fem mesh. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a59e3d8bc4c77148f9b9489fac2b9c06d" name="a59e3d8bc4c77148f9b9489fac2b9c06d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a59e3d8bc4c77148f9b9489fac2b9c06d">&#9670;&#160;</a></span>d_dftPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a>* dftfe::geoOptCell::d_dftPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>pointer to dft class </p>
+
+</div>
+</div>
+<a id="a12dbbce9ea2824adefec883a36ec786c" name="a12dbbce9ea2824adefec883a36ec786c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a12dbbce9ea2824adefec883a36ec786c">&#9670;&#160;</a></span>d_domainVolumeInitial</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::geoOptCell::d_domainVolumeInitial</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a82b1268f5d9704970a98561787dcdbcb" name="a82b1268f5d9704970a98561787dcdbcb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a82b1268f5d9704970a98561787dcdbcb">&#9670;&#160;</a></span>d_isRestart</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::geoOptCell::d_isRestart</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2f922fd6b6d94bdeadb8962f8003cdd5" name="a2f922fd6b6d94bdeadb8962f8003cdd5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2f922fd6b6d94bdeadb8962f8003cdd5">&#9670;&#160;</a></span>d_isScfRestart</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::geoOptCell::d_isScfRestart</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae0bce252b6520a3cc7369f56071a87f5" name="ae0bce252b6520a3cc7369f56071a87f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae0bce252b6520a3cc7369f56071a87f5">&#9670;&#160;</a></span>d_nonLinearSolverPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::unique_ptr&lt;<a class="el" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a>&gt; dftfe::geoOptCell::d_nonLinearSolverPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3b06b0e863475e7dbfb99ba914c48bfb" name="a3b06b0e863475e7dbfb99ba914c48bfb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3b06b0e863475e7dbfb99ba914c48bfb">&#9670;&#160;</a></span>d_relaxationFlags</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::geoOptCell::d_relaxationFlags</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Relaxation flags which determine whether a particular stress component is to be relaxed or not. </p>
+
+</div>
+</div>
+<a id="aac789c63ec9233e932960c417f8ea3a9" name="aac789c63ec9233e932960c417f8ea3a9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac789c63ec9233e932960c417f8ea3a9">&#9670;&#160;</a></span>d_restartPath</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::string dftfe::geoOptCell::d_restartPath</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7903376e67369a376b85c0b07d5dc6fd" name="a7903376e67369a376b85c0b07d5dc6fd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7903376e67369a376b85c0b07d5dc6fd">&#9670;&#160;</a></span>d_solver</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptCell::d_solver</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a058774f6262da2d80f361ad6b92bd8d1" name="a058774f6262da2d80f361ad6b92bd8d1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a058774f6262da2d80f361ad6b92bd8d1">&#9670;&#160;</a></span>d_solverRestart</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::geoOptCell::d_solverRestart</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a74afc9a61133ea4fe2ceb3748e9b9af7" name="a74afc9a61133ea4fe2ceb3748e9b9af7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a74afc9a61133ea4fe2ceb3748e9b9af7">&#9670;&#160;</a></span>d_solverRestartPath</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::string dftfe::geoOptCell::d_solverRestartPath</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a88bfe00b950cb384805654e042e25134" name="a88bfe00b950cb384805654e042e25134"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a88bfe00b950cb384805654e042e25134">&#9670;&#160;</a></span>d_strainEpsilon</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt;2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::geoOptCell::d_strainEpsilon</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>current strain tensor applied on the domain </p>
+
+</div>
+</div>
+<a id="ab3da9ac4da6a018124fb452e47c773a0" name="ab3da9ac4da6a018124fb452e47c773a0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab3da9ac4da6a018124fb452e47c773a0">&#9670;&#160;</a></span>d_totalUpdateCalls</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptCell::d_totalUpdateCalls</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>total number of calls to update() </p>
+
+</div>
+</div>
+<a id="ae7348b709510b4070a5dbbded9c55ee3" name="ae7348b709510b4070a5dbbded9c55ee3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae7348b709510b4070a5dbbded9c55ee3">&#9670;&#160;</a></span>mpi_communicator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::geoOptCell::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>parallel communication objects </p>
+
+</div>
+</div>
+<a id="afc0ae256aafc7e1efb012aa73e968e1a" name="afc0ae256aafc7e1efb012aa73e968e1a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afc0ae256aafc7e1efb012aa73e968e1a">&#9670;&#160;</a></span>n_mpi_processes</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptCell::n_mpi_processes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9979567120cc38ffe6732b36c7826a09" name="a9979567120cc38ffe6732b36c7826a09"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9979567120cc38ffe6732b36c7826a09">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream dftfe::geoOptCell::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>conditional stream object </p>
+
+</div>
+</div>
+<a id="af6650f4b024049748d224b01f68e0166" name="af6650f4b024049748d224b01f68e0166"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af6650f4b024049748d224b01f68e0166">&#9670;&#160;</a></span>this_mpi_process</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptCell::this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="geo_opt_cell_8h_source.html">geoOptCell.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+</div>
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+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1geo_opt_ion.html">geoOptIon</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::geoOptIon Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a36c7a42ed96589bedb556e5212798d4a">d_atomLocationsInitial</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#aa90d910e25e037cdc0448c889e90814b">d_dftPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a27beac3d1bee61189811e30d1e39e6a6">d_externalForceOnAtom</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a6b353f6e55df8777d6ca0c718db54b87">d_isRestart</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a3df897fe10878115f14970e8a75182a3">d_isScfRestart</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#aba5316a313daa4cebf9902d682d8c502">d_maximumAtomForceToBeRelaxed</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a60155b26ab4f7e4908d5fd51435f30d6">d_nonLinearSolverPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#af8765c7e7469e61051882a8ba1afd98c">d_relaxationFlags</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#af6839e4278d65fbae7e7508b392e09e7">d_restartPath</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a610b86dbd01b25c3031c0637b677ee28">d_solver</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a14127f79d0de5c60743d489906c2b55f">d_solverRestart</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a93c3a778b9b34dbf34c7a2b17cec5e2f">d_solverRestartPath</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a3e89e99967abfaab25b8b65cd5366b64">d_totalUpdateCalls</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#ae95c55c80eab3491fe60988fa22f75af">geoOptIon</a>(dftBase *dftPtr, const MPI_Comm &amp;mpi_comm_parent, const bool restart=false)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a5f528a5c71d21eec9dcdf6466d42003e">getMPICommunicator</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a83543f9a545ab663f5b080b4c2e7fb74">getNumberUnknowns</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a956ddc51474b65d51e631e2acb355bf3">getUnknownCountFlag</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a4432b75f262f587ced47c2ec74289968">gradient</a>(std::vector&lt; double &gt; &amp;gradient)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#ac0981793678f96961d982e3db9580b93">init</a>(const std::string &amp;restartPath)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a3a665f5b328cb5b01792664780bb2524">isConverged</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a62e16b8abf4499926af3b71ef686a3b3">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#abe281983d56f026ded3c833bfc9c3e9a">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">nonlinearSolverProblem</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a7da83cd686146cc98a9ee22981336de8">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a16e8a34fdb36346a775a400e8dc9909a">precondition</a>(std::vector&lt; double &gt; &amp;s, const std::vector&lt; double &gt; &amp;gradient)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a75dbb301294056cd8e231513ffdb3984">run</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#afd5d287723853e77bf8411904cecd8da">save</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a513ee21951cdd9114752f43e6b045010">solution</a>(std::vector&lt; double &gt; &amp;solution)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#a682487493133d34d190405fd6fc7630c">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#ac3241159eaff329289b6f0a78d84ebde">update</a>(const std::vector&lt; double &gt; &amp;solution, const bool computeForces=true, const bool useSingleAtomSolutionsInitialGuess=false)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html#afdee89ce7340c9c604658b85a8ccf2d2">value</a>(std::vector&lt; double &gt; &amp;functionValue)</td><td class="entry"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">~nonlinearSolverProblem</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+</table></div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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@@ -0,0 +1,983 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<title>DFT-FE: dftfe::geoOptIon Class Reference</title>
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+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1geo_opt_ion.html">geoOptIon</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1geo_opt_ion-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::geoOptIon Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>problem class for atomic force relaxation solver.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="geo_opt_ion_8h_source.html">geoOptIon.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::geoOptIon:</div>
+<div class="dyncontent">
+ <div class="center">
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+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ae95c55c80eab3491fe60988fa22f75af" id="r_ae95c55c80eab3491fe60988fa22f75af"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae95c55c80eab3491fe60988fa22f75af">geoOptIon</a> (<a class="el" href="classdftfe_1_1dft_base.html">dftBase</a> *dftPtr, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> restart=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
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+<tr class="memdesc:a83543f9a545ab663f5b080b4c2e7fb74"><td class="mdescLeft">&#160;</td><td class="mdescRight">Obtain number of unknowns (total number of force components to be relaxed).  <br /></td></tr>
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+<tr class="memdesc:a4432b75f262f587ced47c2ec74289968"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute function gradient (aka forces).  <br /></td></tr>
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+<tr class="memdesc:ac3241159eaff329289b6f0a78d84ebde"><td class="mdescLeft">&#160;</td><td class="mdescRight">Update atomic positions.  <br /></td></tr>
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+<tr class="memitem:a3a665f5b328cb5b01792664780bb2524" id="r_a3a665f5b328cb5b01792664780bb2524"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3a665f5b328cb5b01792664780bb2524">isConverged</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a3a665f5b328cb5b01792664780bb2524"><td class="mdescLeft">&#160;</td><td class="mdescRight">check for convergence.  <br /></td></tr>
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+<tr class="memdesc:afdee89ce7340c9c604658b85a8ccf2d2"><td class="mdescLeft">&#160;</td><td class="mdescRight">not implemented  <br /></td></tr>
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+<tr class="memdesc:a513ee21951cdd9114752f43e6b045010"><td class="mdescLeft">&#160;</td><td class="mdescRight">not implemented  <br /></td></tr>
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+<tr class="memdesc:a956ddc51474b65d51e631e2acb355bf3"><td class="mdescLeft">&#160;</td><td class="mdescRight">not implemented  <br /></td></tr>
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+<tr class="inherit_header pub_methods_classdftfe_1_1nonlinear_solver_problem"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1nonlinear_solver_problem')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td></tr>
+<tr class="memitem:a6f468b90032ab9339b639b20109706f5 inherit pub_methods_classdftfe_1_1nonlinear_solver_problem" id="r_a6f468b90032ab9339b639b20109706f5"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">nonlinearSolverProblem</a> ()</td></tr>
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+<tr class="memitem:aa90d910e25e037cdc0448c889e90814b" id="r_aa90d910e25e037cdc0448c889e90814b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa90d910e25e037cdc0448c889e90814b">d_dftPtr</a></td></tr>
+<tr class="memdesc:aa90d910e25e037cdc0448c889e90814b"><td class="mdescLeft">&#160;</td><td class="mdescRight">pointer to dft class  <br /></td></tr>
+<tr class="separator:aa90d910e25e037cdc0448c889e90814b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a60155b26ab4f7e4908d5fd51435f30d6" id="r_a60155b26ab4f7e4908d5fd51435f30d6"><td class="memItemLeft" align="right" valign="top">std::unique_ptr&lt; <a class="el" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a60155b26ab4f7e4908d5fd51435f30d6">d_nonLinearSolverPtr</a></td></tr>
+<tr class="separator:a60155b26ab4f7e4908d5fd51435f30d6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a62e16b8abf4499926af3b71ef686a3b3" id="r_a62e16b8abf4499926af3b71ef686a3b3"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a62e16b8abf4499926af3b71ef686a3b3">mpi_communicator</a></td></tr>
+<tr class="memdesc:a62e16b8abf4499926af3b71ef686a3b3"><td class="mdescLeft">&#160;</td><td class="mdescRight">parallel communication objects  <br /></td></tr>
+<tr class="separator:a62e16b8abf4499926af3b71ef686a3b3"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:abe281983d56f026ded3c833bfc9c3e9a" id="r_abe281983d56f026ded3c833bfc9c3e9a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#abe281983d56f026ded3c833bfc9c3e9a">n_mpi_processes</a></td></tr>
+<tr class="separator:abe281983d56f026ded3c833bfc9c3e9a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a682487493133d34d190405fd6fc7630c" id="r_a682487493133d34d190405fd6fc7630c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a682487493133d34d190405fd6fc7630c">this_mpi_process</a></td></tr>
+<tr class="separator:a682487493133d34d190405fd6fc7630c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7da83cd686146cc98a9ee22981336de8" id="r_a7da83cd686146cc98a9ee22981336de8"><td class="memItemLeft" align="right" valign="top">dealii::ConditionalOStream&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7da83cd686146cc98a9ee22981336de8">pcout</a></td></tr>
+<tr class="memdesc:a7da83cd686146cc98a9ee22981336de8"><td class="mdescLeft">&#160;</td><td class="mdescRight">conditional stream object  <br /></td></tr>
+<tr class="separator:a7da83cd686146cc98a9ee22981336de8"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>problem class for atomic force relaxation solver. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ae95c55c80eab3491fe60988fa22f75af" name="ae95c55c80eab3491fe60988fa22f75af"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae95c55c80eab3491fe60988fa22f75af">&#9670;&#160;</a></span>geoOptIon()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::geoOptIon::geoOptIon </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a> *</td>          <td class="paramname"><span class="paramname"><em>dftPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>restart</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">_dftPtr</td><td>pointer to dftClass </td></tr>
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi_communicator </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a5f528a5c71d21eec9dcdf6466d42003e" name="a5f528a5c71d21eec9dcdf6466d42003e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5f528a5c71d21eec9dcdf6466d42003e">&#9670;&#160;</a></span>getMPICommunicator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; dftfe::geoOptIon::getMPICommunicator </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>get MPI communicator. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aa7975ffa832002cd2ae29185590775be">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a83543f9a545ab663f5b080b4c2e7fb74" name="a83543f9a545ab663f5b080b4c2e7fb74"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a83543f9a545ab663f5b080b4c2e7fb74">&#9670;&#160;</a></span>getNumberUnknowns()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptIon::getNumberUnknowns </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Obtain number of unknowns (total number of force components to be relaxed). </p>
+<dl class="section return"><dt>Returns</dt><dd>int Number of unknowns. </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab1d9fe730067d7e7f920b26daf06f117">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a956ddc51474b65d51e631e2acb355bf3" name="a956ddc51474b65d51e631e2acb355bf3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a956ddc51474b65d51e631e2acb355bf3">&#9670;&#160;</a></span>getUnknownCountFlag()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; dftfe::geoOptIon::getUnknownCountFlag </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>not implemented </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a8199691b5b2cb164c078be900440a659">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a4432b75f262f587ced47c2ec74289968" name="a4432b75f262f587ced47c2ec74289968"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4432b75f262f587ced47c2ec74289968">&#9670;&#160;</a></span>gradient()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptIon::gradient </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradient</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute function gradient (aka forces). </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">gradient</td><td>STL vector for gradient values. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="ac0981793678f96961d982e3db9580b93" name="ac0981793678f96961d982e3db9580b93"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac0981793678f96961d982e3db9580b93">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptIon::init </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>restartPath</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>initializes the data member d_relaxationFlags. </p>
+
+</div>
+</div>
+<a id="a3a665f5b328cb5b01792664780bb2524" name="a3a665f5b328cb5b01792664780bb2524"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3a665f5b328cb5b01792664780bb2524">&#9670;&#160;</a></span>isConverged()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::geoOptIon::isConverged </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>check for convergence. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a4fe8570a516d3fc119c460c9530bb390">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a16e8a34fdb36346a775a400e8dc9909a" name="a16e8a34fdb36346a775a400e8dc9909a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a16e8a34fdb36346a775a400e8dc9909a">&#9670;&#160;</a></span>precondition()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptIon::precondition </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>s</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradient</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>not implemented </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab69b0c16859fddb24baafb6c514a2612">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a75dbb301294056cd8e231513ffdb3984" name="a75dbb301294056cd8e231513ffdb3984"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a75dbb301294056cd8e231513ffdb3984">&#9670;&#160;</a></span>run()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptIon::run </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>calls the atomic force relaxation solver. </p>
+<p>Currently we have option of one solver: Polak–Ribière nonlinear CG solver with secant based line search. In future releases, we will have more options like BFGS solver.</p>
+<dl class="section return"><dt>Returns</dt><dd>int total geometry update calls </dd></dl>
+
+</div>
+</div>
+<a id="afd5d287723853e77bf8411904cecd8da" name="afd5d287723853e77bf8411904cecd8da"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afd5d287723853e77bf8411904cecd8da">&#9670;&#160;</a></span>save()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptIon::save </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>create checkpoint file for current domain bounding vectors and atomic coordinates. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aef5a7d70f38f60fc254553b3cf42c12d">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a513ee21951cdd9114752f43e6b045010" name="a513ee21951cdd9114752f43e6b045010"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a513ee21951cdd9114752f43e6b045010">&#9670;&#160;</a></span>solution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptIon::solution </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solution</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>not implemented </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="ac3241159eaff329289b6f0a78d84ebde" name="ac3241159eaff329289b6f0a78d84ebde"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac3241159eaff329289b6f0a78d84ebde">&#9670;&#160;</a></span>update()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptIon::update </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solution</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeForces</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSingleAtomSolutionsInitialGuess</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Update atomic positions. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">solution</td><td>displacement of the atoms with respect to their current position. The size of the solution vector is equal to the number of unknowns. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a81ca4f3595908a92b64750edcd6b1068">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="afdee89ce7340c9c604658b85a8ccf2d2" name="afdee89ce7340c9c604658b85a8ccf2d2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afdee89ce7340c9c604658b85a8ccf2d2">&#9670;&#160;</a></span>value()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geoOptIon::value </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>functionValue</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>not implemented </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a3448d983593e8e98ee594e4285f1f465">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a36c7a42ed96589bedb556e5212798d4a" name="a36c7a42ed96589bedb556e5212798d4a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a36c7a42ed96589bedb556e5212798d4a">&#9670;&#160;</a></span>d_atomLocationsInitial</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; dftfe::geoOptIon::d_atomLocationsInitial</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa90d910e25e037cdc0448c889e90814b" name="aa90d910e25e037cdc0448c889e90814b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa90d910e25e037cdc0448c889e90814b">&#9670;&#160;</a></span>d_dftPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a>* dftfe::geoOptIon::d_dftPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>pointer to dft class </p>
+
+</div>
+</div>
+<a id="a27beac3d1bee61189811e30d1e39e6a6" name="a27beac3d1bee61189811e30d1e39e6a6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a27beac3d1bee61189811e30d1e39e6a6">&#9670;&#160;</a></span>d_externalForceOnAtom</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::geoOptIon::d_externalForceOnAtom</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6b353f6e55df8777d6ca0c718db54b87" name="a6b353f6e55df8777d6ca0c718db54b87"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b353f6e55df8777d6ca0c718db54b87">&#9670;&#160;</a></span>d_isRestart</h2>
+
+<div class="memitem">
+<div class="memproto">
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+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::geoOptIon::d_isRestart</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3df897fe10878115f14970e8a75182a3" name="a3df897fe10878115f14970e8a75182a3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3df897fe10878115f14970e8a75182a3">&#9670;&#160;</a></span>d_isScfRestart</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::geoOptIon::d_isScfRestart</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aba5316a313daa4cebf9902d682d8c502" name="aba5316a313daa4cebf9902d682d8c502"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba5316a313daa4cebf9902d682d8c502">&#9670;&#160;</a></span>d_maximumAtomForceToBeRelaxed</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::geoOptIon::d_maximumAtomForceToBeRelaxed</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>maximum force component to be relaxed </p>
+
+</div>
+</div>
+<a id="a60155b26ab4f7e4908d5fd51435f30d6" name="a60155b26ab4f7e4908d5fd51435f30d6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a60155b26ab4f7e4908d5fd51435f30d6">&#9670;&#160;</a></span>d_nonLinearSolverPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::unique_ptr&lt;<a class="el" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a>&gt; dftfe::geoOptIon::d_nonLinearSolverPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af8765c7e7469e61051882a8ba1afd98c" name="af8765c7e7469e61051882a8ba1afd98c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af8765c7e7469e61051882a8ba1afd98c">&#9670;&#160;</a></span>d_relaxationFlags</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::geoOptIon::d_relaxationFlags</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>storage for relaxation flags and external force components for each global atom. each atom has three flags corresponding to three components (0- no relax, 1- relax) and three external force components </p>
+
+</div>
+</div>
+<a id="af6839e4278d65fbae7e7508b392e09e7" name="af6839e4278d65fbae7e7508b392e09e7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af6839e4278d65fbae7e7508b392e09e7">&#9670;&#160;</a></span>d_restartPath</h2>
+
+<div class="memitem">
+<div class="memproto">
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+      <table class="memname">
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+          <td class="memname">std::string dftfe::geoOptIon::d_restartPath</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a610b86dbd01b25c3031c0637b677ee28" name="a610b86dbd01b25c3031c0637b677ee28"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a610b86dbd01b25c3031c0637b677ee28">&#9670;&#160;</a></span>d_solver</h2>
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+<div class="memitem">
+<div class="memproto">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptIon::d_solver</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a14127f79d0de5c60743d489906c2b55f" name="a14127f79d0de5c60743d489906c2b55f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a14127f79d0de5c60743d489906c2b55f">&#9670;&#160;</a></span>d_solverRestart</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::geoOptIon::d_solverRestart</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a93c3a778b9b34dbf34c7a2b17cec5e2f" name="a93c3a778b9b34dbf34c7a2b17cec5e2f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a93c3a778b9b34dbf34c7a2b17cec5e2f">&#9670;&#160;</a></span>d_solverRestartPath</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::string dftfe::geoOptIon::d_solverRestartPath</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3e89e99967abfaab25b8b65cd5366b64" name="a3e89e99967abfaab25b8b65cd5366b64"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3e89e99967abfaab25b8b65cd5366b64">&#9670;&#160;</a></span>d_totalUpdateCalls</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptIon::d_totalUpdateCalls</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>total number of calls to update() </p>
+
+</div>
+</div>
+<a id="a62e16b8abf4499926af3b71ef686a3b3" name="a62e16b8abf4499926af3b71ef686a3b3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a62e16b8abf4499926af3b71ef686a3b3">&#9670;&#160;</a></span>mpi_communicator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::geoOptIon::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>parallel communication objects </p>
+
+</div>
+</div>
+<a id="abe281983d56f026ded3c833bfc9c3e9a" name="abe281983d56f026ded3c833bfc9c3e9a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe281983d56f026ded3c833bfc9c3e9a">&#9670;&#160;</a></span>n_mpi_processes</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptIon::n_mpi_processes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7da83cd686146cc98a9ee22981336de8" name="a7da83cd686146cc98a9ee22981336de8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7da83cd686146cc98a9ee22981336de8">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream dftfe::geoOptIon::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>conditional stream object </p>
+
+</div>
+</div>
+<a id="a682487493133d34d190405fd6fc7630c" name="a682487493133d34d190405fd6fc7630c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a682487493133d34d190405fd6fc7630c">&#9670;&#160;</a></span>this_mpi_process</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geoOptIon::this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="geo_opt_ion_8h_source.html">geoOptIon.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">geometryOptimizationClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::geometryOptimizationClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#a7ded5a973ea3f134964e89fc85f251f0">d_cycle</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#a73bd43a7fa34c6213159dc48b150cc7f">d_dftfeWrapper</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#af69c46d30156aedc53c40bb2a8da9d8f">d_dftPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#aa2a0b2dc0b2a9a0d174e02103bbcc938">d_geoOptCellPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#aee795c99093b17544f4a01988ed8094d">d_geoOptIonPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#a8217db24c89ff2578923e29340cc4084">d_isRestart</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#a204f898de4b7824aa11027c018ab6076">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#aec8daebd141b1c1a08b2bc4a911c03ce">d_optMode</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#a8e9828031bbaf8b69a58d03e02b26a02">d_restartFilesPath</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#ac05d0d69ed27ea93b416bcdd0db6f259">d_status</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#a882cb5bee74f7e4ba3842d44c6202a94">d_verbosity</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#a05c3cfd77ad33cb7758b9a488ac0ed07">geometryOptimizationClass</a>(const std::string parameter_file, const std::string restartFilesPath, const MPI_Comm &amp;mpi_comm_parent, const bool restart, const int verbosity, const bool useDevice)</td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#a8d8f59d0c7eb723eb69330d71edae3a2">init</a>(const std::string parameter_file, const bool useDevice)</td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#aca62620fb0d7e56e382c60b2c946cfd1">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html#a654861464517f6da7cb0be690bf1d2a7">runOpt</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1geometry_optimization_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::geometryOptimizationClass Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="geometry_optimization_class_8h_source.html">geometryOptimizationClass.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a05c3cfd77ad33cb7758b9a488ac0ed07" id="r_a05c3cfd77ad33cb7758b9a488ac0ed07"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a05c3cfd77ad33cb7758b9a488ac0ed07">geometryOptimizationClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string restartFilesPath, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> restart, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> verbosity, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> useDevice)</td></tr>
+<tr class="memdesc:a05c3cfd77ad33cb7758b9a488ac0ed07"><td class="mdescLeft">&#160;</td><td class="mdescRight">geometryOptimizationClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass  <br /></td></tr>
+<tr class="separator:a05c3cfd77ad33cb7758b9a488ac0ed07"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a8d8f59d0c7eb723eb69330d71edae3a2"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a654861464517f6da7cb0be690bf1d2a7"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a7ded5a973ea3f134964e89fc85f251f0"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aec8daebd141b1c1a08b2bc4a911c03ce" id="r_aec8daebd141b1c1a08b2bc4a911c03ce"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aec8daebd141b1c1a08b2bc4a911c03ce">d_optMode</a></td></tr>
+<tr class="separator:aec8daebd141b1c1a08b2bc4a911c03ce"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:aca62620fb0d7e56e382c60b2c946cfd1"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<h2 class="memtitle"><span class="permalink"><a href="#a05c3cfd77ad33cb7758b9a488ac0ed07">&#9670;&#160;</a></span>geometryOptimizationClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::geometryOptimizationClass::geometryOptimizationClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>parameter_file</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartFilesPath</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>restart</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>verbosity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>geometryOptimizationClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dftBase</td><td>*_dftBasePtr pointer to base class of dftClass </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpi_comm_parent</td><td>parent mpi communicator </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a8d8f59d0c7eb723eb69330d71edae3a2" name="a8d8f59d0c7eb723eb69330d71edae3a2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8d8f59d0c7eb723eb69330d71edae3a2">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geometryOptimizationClass::init </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>parameter_file</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a654861464517f6da7cb0be690bf1d2a7" name="a654861464517f6da7cb0be690bf1d2a7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a654861464517f6da7cb0be690bf1d2a7">&#9670;&#160;</a></span>runOpt()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::geometryOptimizationClass::runOpt </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>runOpt: </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a7ded5a973ea3f134964e89fc85f251f0" name="a7ded5a973ea3f134964e89fc85f251f0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7ded5a973ea3f134964e89fc85f251f0">&#9670;&#160;</a></span>d_cycle</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geometryOptimizationClass::d_cycle</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a73bd43a7fa34c6213159dc48b150cc7f" name="a73bd43a7fa34c6213159dc48b150cc7f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a73bd43a7fa34c6213159dc48b150cc7f">&#9670;&#160;</a></span>d_dftfeWrapper</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::unique_ptr&lt;<a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfeWrapper</a>&gt; dftfe::geometryOptimizationClass::d_dftfeWrapper</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af69c46d30156aedc53c40bb2a8da9d8f" name="af69c46d30156aedc53c40bb2a8da9d8f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af69c46d30156aedc53c40bb2a8da9d8f">&#9670;&#160;</a></span>d_dftPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a>* dftfe::geometryOptimizationClass::d_dftPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa2a0b2dc0b2a9a0d174e02103bbcc938" name="aa2a0b2dc0b2a9a0d174e02103bbcc938"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa2a0b2dc0b2a9a0d174e02103bbcc938">&#9670;&#160;</a></span>d_geoOptCellPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::unique_ptr&lt;<a class="el" href="classdftfe_1_1geo_opt_cell.html">geoOptCell</a>&gt; dftfe::geometryOptimizationClass::d_geoOptCellPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aee795c99093b17544f4a01988ed8094d" name="aee795c99093b17544f4a01988ed8094d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aee795c99093b17544f4a01988ed8094d">&#9670;&#160;</a></span>d_geoOptIonPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::unique_ptr&lt;<a class="el" href="classdftfe_1_1geo_opt_ion.html">geoOptIon</a>&gt; dftfe::geometryOptimizationClass::d_geoOptIonPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8217db24c89ff2578923e29340cc4084" name="a8217db24c89ff2578923e29340cc4084"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8217db24c89ff2578923e29340cc4084">&#9670;&#160;</a></span>d_isRestart</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::geometryOptimizationClass::d_isRestart</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a204f898de4b7824aa11027c018ab6076" name="a204f898de4b7824aa11027c018ab6076"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a204f898de4b7824aa11027c018ab6076">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::geometryOptimizationClass::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aec8daebd141b1c1a08b2bc4a911c03ce" name="aec8daebd141b1c1a08b2bc4a911c03ce"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aec8daebd141b1c1a08b2bc4a911c03ce">&#9670;&#160;</a></span>d_optMode</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geometryOptimizationClass::d_optMode</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8e9828031bbaf8b69a58d03e02b26a02" name="a8e9828031bbaf8b69a58d03e02b26a02"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8e9828031bbaf8b69a58d03e02b26a02">&#9670;&#160;</a></span>d_restartFilesPath</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string dftfe::geometryOptimizationClass::d_restartFilesPath</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac05d0d69ed27ea93b416bcdd0db6f259" name="ac05d0d69ed27ea93b416bcdd0db6f259"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac05d0d69ed27ea93b416bcdd0db6f259">&#9670;&#160;</a></span>d_status</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geometryOptimizationClass::d_status</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a882cb5bee74f7e4ba3842d44c6202a94" name="a882cb5bee74f7e4ba3842d44c6202a94"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a882cb5bee74f7e4ba3842d44c6202a94">&#9670;&#160;</a></span>d_verbosity</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::geometryOptimizationClass::d_verbosity</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aca62620fb0d7e56e382c60b2c946cfd1" name="aca62620fb0d7e56e382c60b2c946cfd1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aca62620fb0d7e56e382c60b2c946cfd1">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream dftfe::geometryOptimizationClass::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="geometry_optimization_class_8h_source.html">geometryOptimizationClass.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">kerkerSolverProblem</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a32839116a83e5a699408bdf46944a0d8">AX</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const std::pair&lt; unsigned int, unsigned int &gt; &amp;cell_range) const</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a5db62e0f9189cc375a1f13bb071a4ce0">computeDiagonalA</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#acb14312aef422e11b21070d9342ff8b9">computeRhs</a>(distributedCPUVec&lt; double &gt; &amp;rhs)</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a97cf53538ee8d7df185f73f5e9259a79">d_basisOperationsPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#ad34a1224070c89988a951a9ed86405e5">d_constraintMatrixPRefinedPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#ac644337541c29cea1343617afd260a1a">d_diagonalA</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#ac94909b7a89cd20dea56fed886657397">d_dofHandlerPRefinedPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#ac770e9465e5a9e6ac0aaacf4ebb79fe6">d_gamma</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a930ce1f10eea6aa5b1ce43a39069b16b">d_matrixFreeDataPRefinedPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#ab544d2a6318a518f86da4379b7fa8a3c">d_matrixFreeQuadratureComponent</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#af9b1a26fb749e5095f4df2e48cddb87e">d_matrixFreeVectorComponent</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#afcae328d1e9fe37ea230d1add707e07c">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#aebd17c996e8855e7fab76b371d883d7e">d_residualQuadValuesPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a0e9ae22e5302ebf80d929a17a203ec62">d_xPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a97a0ecea80b757eeac064ea65c613644">dealiiLinearSolverProblem</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a1265745147339654ba0b60b2247ba3cd">distributeX</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a77a0aafdca2c7726a24288a4821a7acc">getX</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#ab9b1e4c4099bf59192456f8ccf25adfa">init</a>(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, distributedCPUVec&lt; double &gt; &amp;x, double kerkerMixingParameter, const unsigned int matrixFreeVectorComponent, const unsigned int matrixFreeQuadratureComponent)</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a5ee1ec2f9a2950e4deeeb6edc118b348">kerkerSolverProblem</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain)</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a05a9507e00859c1865fddf4468bb55d4">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a7f72144d70661f9a7614da1c377a3c74">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#ab434f839021844216ceaa1bce2d84bf4">operator!=</a>(double val) const</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a1eeb9797f3c816982a449b923757bfe9">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a6fa5d47c3621b14a018c889ed585e2ff">precondition_Jacobi</a>(distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const double omega) const</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a298cf5c87f77192ab5bac2e68c21a357">reinit</a>(distributedCPUVec&lt; double &gt; &amp;x, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadPointValues)</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">size_type</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a6a60087b1bb2c42fe475276086bd92ab">subscribe</a>(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#abe4425e156034c37dfa830d692840265">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#afc73ee344193c5b99b52b344b2a8b1dc">unsubscribe</a>(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html#a06bf14022e33615f5110a837d2660089">vmult</a>(distributedCPUVec&lt; double &gt; &amp;Ax, distributedCPUVec&lt; double &gt; &amp;x)</td><td class="entry"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
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diff --git a/classdftfe_1_1kerker_solver_problem.html b/classdftfe_1_1kerker_solver_problem.html
new file mode 100644
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">kerkerSolverProblem</a></li>  </ul>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
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+<a href="classdftfe_1_1kerker_solver_problem-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order for electrostatics  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="kerker_solver_problem_8h_source.html">kerkerSolverProblem.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1kerker_solver_problem.png" usemap="#dftfe::kerkerSolverProblem_3C_20FEOrderElectro_20_3E_map" alt=""/>
+  <map id="dftfe::kerkerSolverProblem_3C_20FEOrderElectro_20_3E_map" name="dftfe::kerkerSolverProblem_3C_20FEOrderElectro_20_3E_map">
+<area href="classdftfe_1_1dealii_linear_solver_problem.html" title="Abstract class for linear solve problems to be used with the dealiiLinearSolver interface." alt="dftfe::dealiiLinearSolverProblem" shape="rect" coords="0,0,276,24"/>
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+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a5ee1ec2f9a2950e4deeeb6edc118b348" id="r_a5ee1ec2f9a2950e4deeeb6edc118b348"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a5ee1ec2f9a2950e4deeeb6edc118b348">kerkerSolverProblem</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>)</td></tr>
+<tr class="memdesc:a5ee1ec2f9a2950e4deeeb6edc118b348"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a5ee1ec2f9a2950e4deeeb6edc118b348"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a298cf5c87f77192ab5bac2e68c21a357"><td class="mdescLeft">&#160;</td><td class="mdescRight">reinitialize data structures .  <br /></td></tr>
+<tr class="separator:a298cf5c87f77192ab5bac2e68c21a357"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a6a60087b1bb2c42fe475276086bd92ab"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:afc73ee344193c5b99b52b344b2a8b1dc"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+</table><table class="memberdecls">
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+Private Member Functions</h2></td></tr>
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+<tr class="separator:a97cf53538ee8d7df185f73f5e9259a79"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a1eeb9797f3c816982a449b923757bfe9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pub_types_classdftfe_1_1dealii_linear_solver_problem"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_types_classdftfe_1_1dealii_linear_solver_problem')"><img src="closed.png" alt="-"/>&#160;Public Types inherited from <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td></tr>
+<tr class="memitem:a96907b7dde61d2be894abfe09d4c0a75 inherit pub_types_classdftfe_1_1dealii_linear_solver_problem" id="r_a96907b7dde61d2be894abfe09d4c0a75"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> dealii::types::global_dof_index&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">size_type</a></td></tr>
+<tr class="memdesc:a96907b7dde61d2be894abfe09d4c0a75 inherit pub_types_classdftfe_1_1dealii_linear_solver_problem"><td class="mdescLeft">&#160;</td><td class="mdescRight">typedef declaration needed by dealii  <br /></td></tr>
+<tr class="separator:a96907b7dde61d2be894abfe09d4c0a75 inherit pub_types_classdftfe_1_1dealii_linear_solver_problem"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><div class="compoundTemplParams">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt;<br />
+class dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</div><p>poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order for electrostatics </p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a5ee1ec2f9a2950e4deeeb6edc118b348" name="a5ee1ec2f9a2950e4deeeb6edc118b348"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5ee1ec2f9a2950e4deeeb6edc118b348">&#9670;&#160;</a></span>kerkerSolverProblem()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::kerkerSolverProblem </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a32839116a83e5a699408bdf46944a0d8" name="a32839116a83e5a699408bdf46944a0d8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a32839116a83e5a699408bdf46944a0d8">&#9670;&#160;</a></span>AX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::AX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cell_range</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>required for the cell_loop operation in dealii's MatrixFree class </p>
+
+</div>
+</div>
+<a id="a5db62e0f9189cc375a1f13bb071a4ce0" name="a5db62e0f9189cc375a1f13bb071a4ce0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5db62e0f9189cc375a1f13bb071a4ce0">&#9670;&#160;</a></span>computeDiagonalA()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::computeDiagonalA </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute the diagonal of A. </p>
+
+</div>
+</div>
+<a id="acb14312aef422e11b21070d9342ff8b9" name="acb14312aef422e11b21070d9342ff8b9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acb14312aef422e11b21070d9342ff8b9">&#9670;&#160;</a></span>computeRhs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::computeRhs </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute right hand side vector for the problem Ax = rhs. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">rhs</td><td>vector for the right hand side values </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a4edad82ddfed26efcc1d242ca4bf698e">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a1265745147339654ba0b60b2247ba3cd" name="a1265745147339654ba0b60b2247ba3cd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1265745147339654ba0b60b2247ba3cd">&#9670;&#160;</a></span>distributeX()</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::distributeX </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>distribute x to the constrained nodes. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a55759d651b4bcadf7eb57b0b83d546a0">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a77a0aafdca2c7726a24288a4821a7acc" name="a77a0aafdca2c7726a24288a4821a7acc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a77a0aafdca2c7726a24288a4821a7acc">&#9670;&#160;</a></span>getX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp; <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getX </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>get the reference to x field </p>
+<dl class="section return"><dt>Returns</dt><dd>reference to x field. Assumes x field data structure is already initialized </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a7814f5c0a0aa3ce01057acd4d29f560c">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="ab9b1e4c4099bf59192456f8ccf25adfa" name="ab9b1e4c4099bf59192456f8ccf25adfa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab9b1e4c4099bf59192456f8ccf25adfa">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::init </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>kerkerMixingParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>matrixFreeVectorComponent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>matrixFreeQuadratureComponent</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>initialize the matrix-free data structures </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">matrixFreeData</td><td>structure to hold quadrature rule, constraints vector and appropriate dofHandler </td></tr>
+    <tr><td class="paramname">constraintMatrix</td><td>to hold constraints in the given problem </td></tr>
+    <tr><td class="paramname">x</td><td>vector to be initialized using matrix-free object </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ab434f839021844216ceaa1bce2d84bf4" name="ab434f839021844216ceaa1bce2d84bf4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab434f839021844216ceaa1bce2d84bf4">&#9670;&#160;</a></span>operator!=()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::operator!= </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>val</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>function needed by dealii to mimic SparseMatrix </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#ab505308c2a47b84efddc2298f5d0b141">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a6fa5d47c3621b14a018c889ed585e2ff" name="a6fa5d47c3621b14a018c889ed585e2ff"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6fa5d47c3621b14a018c889ed585e2ff">&#9670;&#160;</a></span>precondition_Jacobi()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::precondition_Jacobi </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>omega</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Jacobi preconditioning. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2541479df511b5944bc50bdc84220af1">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a298cf5c87f77192ab5bac2e68c21a357" name="a298cf5c87f77192ab5bac2e68c21a357"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a298cf5c87f77192ab5bac2e68c21a357">&#9670;&#160;</a></span>reinit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::reinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>quadPointValues</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>reinitialize data structures . </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">x</td><td>vector to store initial guess and solution </td></tr>
+    <tr><td class="paramname">gradResidualValues</td><td>stores the gradient of difference of input electron-density and output electron-density </td></tr>
+    <tr><td class="paramname">kerkerMixingParameter</td><td>used in Kerker mixing scheme which usually represents Thomas Fermi wavevector (k_{TF}**2). </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a6a60087b1bb2c42fe475276086bd92ab" name="a6a60087b1bb2c42fe475276086bd92ab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6a60087b1bb2c42fe475276086bd92ab">&#9670;&#160;</a></span>subscribe()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::subscribe </td>
+          <td>(</td>
+          <td class="paramtype">std::atomic&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td>          <td class="paramname"><span class="paramname"><em>validity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>identifier</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>function needed by dealii to mimic SparseMatrix for Jacobi preconditioning </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#abe9cc5ee76771f260dc527db4b4dc159">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="afc73ee344193c5b99b52b344b2a8b1dc" name="afc73ee344193c5b99b52b344b2a8b1dc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afc73ee344193c5b99b52b344b2a8b1dc">&#9670;&#160;</a></span>unsubscribe()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::unsubscribe </td>
+          <td>(</td>
+          <td class="paramtype">std::atomic&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td>          <td class="paramname"><span class="paramname"><em>validity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>identifier</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>function needed by dealii to mimic SparseMatrix for Jacobi preconditioning </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2adfa6e44f7621deee1024fd19d43cc6">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a06bf14022e33615f5110a837d2660089" name="a06bf14022e33615f5110a837d2660089"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a06bf14022e33615f5110a837d2660089">&#9670;&#160;</a></span>vmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::vmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Ax</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>x</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute A matrix multipled by x. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a03582fba7da4265a5f0e7352b65e5f6a">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a97cf53538ee8d7df185f73f5e9259a79" name="a97cf53538ee8d7df185f73f5e9259a79"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a97cf53538ee8d7df185f73f5e9259a79">&#9670;&#160;</a></span>d_basisOperationsPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt; dftfe::basis:: FEBasisOperations&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_basisOperationsPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad34a1224070c89988a951a9ed86405e5" name="ad34a1224070c89988a951a9ed86405e5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad34a1224070c89988a951a9ed86405e5">&#9670;&#160;</a></span>d_constraintMatrixPRefinedPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;* <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_constraintMatrixPRefinedPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac644337541c29cea1343617afd260a1a" name="ac644337541c29cea1343617afd260a1a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac644337541c29cea1343617afd260a1a">&#9670;&#160;</a></span>d_diagonalA</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_diagonalA</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for diagonal of the A matrix </p>
+
+</div>
+</div>
+<a id="ac94909b7a89cd20dea56fed886657397" name="ac94909b7a89cd20dea56fed886657397"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac94909b7a89cd20dea56fed886657397">&#9670;&#160;</a></span>d_dofHandlerPRefinedPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt;3&gt;* <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_dofHandlerPRefinedPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac770e9465e5a9e6ac0aaacf4ebb79fe6" name="ac770e9465e5a9e6ac0aaacf4ebb79fe6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac770e9465e5a9e6ac0aaacf4ebb79fe6">&#9670;&#160;</a></span>d_gamma</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_gamma</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a930ce1f10eea6aa5b1ce43a39069b16b" name="a930ce1f10eea6aa5b1ce43a39069b16b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a930ce1f10eea6aa5b1ce43a39069b16b">&#9670;&#160;</a></span>d_matrixFreeDataPRefinedPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt;3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;* <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_matrixFreeDataPRefinedPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab544d2a6318a518f86da4379b7fa8a3c" name="ab544d2a6318a518f86da4379b7fa8a3c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab544d2a6318a518f86da4379b7fa8a3c">&#9670;&#160;</a></span>d_matrixFreeQuadratureComponent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_matrixFreeQuadratureComponent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>matrix free quadrature index </p>
+
+</div>
+</div>
+<a id="af9b1a26fb749e5095f4df2e48cddb87e" name="af9b1a26fb749e5095f4df2e48cddb87e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af9b1a26fb749e5095f4df2e48cddb87e">&#9670;&#160;</a></span>d_matrixFreeVectorComponent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_matrixFreeVectorComponent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>matrix free index required to access the DofHandler and dealii::AffineConstraints&lt;double&gt; objects corresponding to the problem </p>
+
+</div>
+</div>
+<a id="afcae328d1e9fe37ea230d1add707e07c" name="afcae328d1e9fe37ea230d1add707e07c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afcae328d1e9fe37ea230d1add707e07c">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aebd17c996e8855e7fab76b371d883d7e" name="aebd17c996e8855e7fab76b371d883d7e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aebd17c996e8855e7fab76b371d883d7e">&#9670;&#160;</a></span>d_residualQuadValuesPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;* <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_residualQuadValuesPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>pointer to electron density cell and grad residual data </p>
+
+</div>
+</div>
+<a id="a0e9ae22e5302ebf80d929a17a203ec62" name="a0e9ae22e5302ebf80d929a17a203ec62"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0e9ae22e5302ebf80d929a17a203ec62">&#9670;&#160;</a></span>d_xPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;* <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_xPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>pointer to the x vector being solved for </p>
+
+</div>
+</div>
+<a id="a05a9507e00859c1865fddf4468bb55d4" name="a05a9507e00859c1865fddf4468bb55d4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a05a9507e00859c1865fddf4468bb55d4">&#9670;&#160;</a></span>mpi_communicator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7f72144d70661f9a7614da1c377a3c74" name="a7f72144d70661f9a7614da1c377a3c74"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7f72144d70661f9a7614da1c377a3c74">&#9670;&#160;</a></span>n_mpi_processes</h2>
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+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::n_mpi_processes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1eeb9797f3c816982a449b923757bfe9" name="a1eeb9797f3c816982a449b923757bfe9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1eeb9797f3c816982a449b923757bfe9">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abe4425e156034c37dfa830d692840265" name="abe4425e156034c37dfa830d692840265"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe4425e156034c37dfa830d692840265">&#9670;&#160;</a></span>this_mpi_process</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
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+  <div class="headertitle"><div class="title">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt; Member List</div></div>
+</div><!--header-->
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab2af86eb85f5738fd3648f4b577f3a3f">stridedBlockScaleCopy</a>(const dftfe::size_type contiguousBlockSize, const dftfe::size_type numContiguousBlocks, const ValueType1 a, const ValueType1 *s, const ValueType2 *copyFromVec, ValueType2 *copyToVecBlock, const dftfe::global_size_type *copyFromVecStartingContiguousBlockIds)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aeb37641a405cfb850658204f3706c33d">stridedCopyConstantStride</a>(const dftfe::size_type blockSize, const dftfe::size_type strideTo, const dftfe::size_type strideFrom, const dftfe::size_type numBlocks, const dftfe::size_type startingToId, const dftfe::size_type startingFromId, const ValueType1 *copyFromVec, ValueType2 *copyToVec)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad3fea279c3f93e2f5e13fe06faf8e043">stridedCopyFromBlock</a>(const dftfe::size_type contiguousBlockSize, const dftfe::size_type numContiguousBlocks, const ValueType1 *copyFromVecBlock, ValueType2 *copyToVec, const dftfe::global_size_type *copyFromVecStartingContiguousBlockIds)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a9714f4fec3365cf4448895d0df17ba39">stridedCopyFromBlockConstantStride</a>(const dftfe::size_type blockSizeTo, const dftfe::size_type blockSizeFrom, const dftfe::size_type numBlocks, const dftfe::size_type startingId, const ValueType1 *copyFromVec, ValueType2 *copyToVec)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a2f053b099d89a66b57aadf216994c869">stridedCopyToBlock</a>(const dftfe::size_type contiguousBlockSize, const dftfe::size_type numContiguousBlocks, const ValueType1 *copyFromVec, ValueType2 *copyToVecBlock, const dftfe::global_size_type *copyFromVecStartingContiguousBlockIds)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae81ecddd6a8a9df62283a11a548ab8e6">stridedCopyToBlockConstantStride</a>(const dftfe::size_type blockSizeTo, const dftfe::size_type blockSizeFrom, const dftfe::size_type numBlocks, const dftfe::size_type startingId, const ValueType1 *copyFromVec, ValueType2 *copyToVec)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aaa04524c2ad4501b3986c17737bc6852">xaxpy</a>(const unsigned int n, const double *alpha, const double *x, const unsigned int incx, double *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a15812023a16467b0dba46d0e1af75377">xaxpy</a>(const unsigned int n, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *x, const unsigned int incx, std::complex&lt; double &gt; *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a32133d48e20a6be740e93816cc5c7a26">xcopy</a>(const unsigned int n, const double *x, const unsigned int incx, double *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a65635da5382de6307612acb1e8776a33">xcopy</a>(const unsigned int n, const std::complex&lt; double &gt; *x, const unsigned int incx, std::complex&lt; double &gt; *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aee9c0d4bb0d7bc7ab2c814a63a7f3dcf">xcopy</a>(const unsigned int n, const float *x, const unsigned int incx, float *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a7f58797ff65e87c032e63a60bee1a7eb">xcopy</a>(const unsigned int n, const std::complex&lt; float &gt; *x, const unsigned int incx, std::complex&lt; float &gt; *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aa8da547405625bda32add79f9ec7c0f9">xdot</a>(const unsigned int N, const double *X, const unsigned int INCX, const double *Y, const unsigned int INCY, double *result) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a3e18b8b504dc3aac3ab66b5f70648d7c">xdot</a>(const unsigned int N, const double *X, const unsigned int INCX, const double *Y, const unsigned int INCY, const MPI_Comm &amp;mpi_communicator, double *result) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a5412caefd4823e7bf8d8fedf1b9e40ea">xdot</a>(const unsigned int N, const std::complex&lt; double &gt; *X, const unsigned int INCX, const std::complex&lt; double &gt; *Y, const unsigned int INCY, std::complex&lt; double &gt; *result) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a0f4db4a3e9c01364b6e09e5b2a108480">xdot</a>(const unsigned int N, const std::complex&lt; double &gt; *X, const unsigned int INCX, const std::complex&lt; double &gt; *Y, const unsigned int INCY, const MPI_Comm &amp;mpi_communicator, std::complex&lt; double &gt; *result) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aaaa5d342f964de874f7d8d141ec78717">xgemm</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const float *alpha, const float *A, const unsigned int lda, const float *B, const unsigned int ldb, const float *beta, float *C, const unsigned int ldc) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a45ca0c2171da0e267cac7dc809169942">xgemm</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; float &gt; *alpha, const std::complex&lt; float &gt; *A, const unsigned int lda, const std::complex&lt; float &gt; *B, const unsigned int ldb, const std::complex&lt; float &gt; *beta, std::complex&lt; float &gt; *C, const unsigned int ldc) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a14c01d7bffb6d5700fbd0efea98a1ee8">xgemm</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const double *alpha, const double *A, const unsigned int lda, const double *B, const unsigned int ldb, const double *beta, double *C, const unsigned int ldc) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad88c2fa3b749605b354c4a2658e963af">xgemm</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A, const unsigned int lda, const std::complex&lt; double &gt; *B, const unsigned int ldb, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *C, const unsigned int ldc) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a77e2597e311f16648370478009e2bfd6">xgemmBatched</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const double *alpha, const double *A[], const unsigned int lda, const double *B[], const unsigned int ldb, const double *beta, double *C[], const unsigned int ldc, const int batchCount) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ac52a2d8a0ebe05b612433aa25af4e3ef">xgemmBatched</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A[], const unsigned int lda, const std::complex&lt; double &gt; *B[], const unsigned int ldb, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *C[], const unsigned int ldc, const int batchCount) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae5c8331067dd669013be2bb600f4ccd4">xgemmBatched</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const float *alpha, const float *A[], const unsigned int lda, const float *B[], const unsigned int ldb, const float *beta, float *C[], const unsigned int ldc, const int batchCount) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a6eb406a2db22241ce98f7d026a40996a">xgemmBatched</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; float &gt; *alpha, const std::complex&lt; float &gt; *A[], const unsigned int lda, const std::complex&lt; float &gt; *B[], const unsigned int ldb, const std::complex&lt; float &gt; *beta, std::complex&lt; float &gt; *C[], const unsigned int ldc, const int batchCount) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a28ab57e0bccafc4fcfab2c08a3755c85">xgemmStridedBatched</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const double *alpha, const double *A, const unsigned int lda, long long int strideA, const double *B, const unsigned int ldb, long long int strideB, const double *beta, double *C, const unsigned int ldc, long long int strideC, const int batchCount) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a44b7839a93d68dc27dd1ccfe3b0dca0e">xgemmStridedBatched</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A, const unsigned int lda, long long int strideA, const std::complex&lt; double &gt; *B, const unsigned int ldb, long long int strideB, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *C, const unsigned int ldc, long long int strideC, const int batchCount) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a7c3d815ef554733ff006d8cc0109c9b8">xgemmStridedBatched</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const std::complex&lt; float &gt; *alpha, const std::complex&lt; float &gt; *A, const unsigned int lda, long long int strideA, const std::complex&lt; float &gt; *B, const unsigned int ldb, long long int strideB, const std::complex&lt; float &gt; *beta, std::complex&lt; float &gt; *C, const unsigned int ldc, long long int strideC, const int batchCount) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a51edff5dcfb7f70540e52169ef0e2642">xgemmStridedBatched</a>(const char transA, const char transB, const unsigned int m, const unsigned int n, const unsigned int k, const float *alpha, const float *A, const unsigned int lda, long long int strideA, const float *B, const unsigned int ldb, long long int strideB, const float *beta, float *C, const unsigned int ldc, long long int strideC, const int batchCount) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a08ed9136db6617eb2ebb287e09d58867">xgemv</a>(const char transA, const unsigned int m, const unsigned int n, const double *alpha, const double *A, const unsigned int lda, const double *x, const unsigned int incx, const double *beta, double *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a0281a84fc6dad783fa4ce5ac6e5dfaa6">xgemv</a>(const char transA, const unsigned int m, const unsigned int n, const float *alpha, const float *A, const unsigned int lda, const float *x, const unsigned int incx, const float *beta, float *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a15cd5b9284040b42a822b21597fcc3c4">xgemv</a>(const char transA, const unsigned int m, const unsigned int n, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A, const unsigned int lda, const std::complex&lt; double &gt; *x, const unsigned int incx, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae4c13162872db4d012699930a9022683">xgemv</a>(const char transA, const unsigned int m, const unsigned int n, const std::complex&lt; float &gt; *alpha, const std::complex&lt; float &gt; *A, const unsigned int lda, const std::complex&lt; float &gt; *x, const unsigned int incx, const std::complex&lt; float &gt; *beta, std::complex&lt; float &gt; *y, const unsigned int incy) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#acd9ed1f7d17862914b249e9305bc61c9">xnrm2</a>(const unsigned int n, const double *x, const unsigned int incx, const MPI_Comm &amp;mpi_communicator, double *result) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a1a273a27eebfc9d757b24b173cb93214">xnrm2</a>(const unsigned int n, const std::complex&lt; double &gt; *x, const unsigned int incx, const MPI_Comm &amp;mpi_communicator, double *result) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#af4f37ff18fda1200acacd53caa5ac709">xscal</a>(ValueType1 *x, const ValueType2 alpha, const dftfe::size_type n) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aae25438bd34c0b4a6291721b603d3297">xsymv</a>(const char UPLO, const unsigned int N, const double *alpha, const double *A, const unsigned int LDA, const double *X, const unsigned int INCX, const double *beta, double *C, const unsigned int INCY) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="entry"></td></tr>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1linear_algebra.html">linearAlgebra</a></li><li class="navelem"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>  </ul>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
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+<p><code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
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+<tr class="memitem:abc0b5c6e2945e72a5f1d8cc8b6e5023d" id="r_abc0b5c6e2945e72a5f1d8cc8b6e5023d"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#abc0b5c6e2945e72a5f1d8cc8b6e5023d">BLASWrapper</a> ()</td></tr>
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+<tr class="separator:a001bb5b32ff6ea27a64fa2e884a0b2c0"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:aabb2fbf74b5650f72728675b8335e7ac"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a5b52d14c34a928dc597f25ee92cb4f42"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:aec239aa3014c3d36113e399632af8d13"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#aec239aa3014c3d36113e399632af8d13">sadd</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">y</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">x</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> size)</td></tr>
+<tr class="separator:aec239aa3014c3d36113e399632af8d13"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="abc0b5c6e2945e72a5f1d8cc8b6e5023d" name="abc0b5c6e2945e72a5f1d8cc8b6e5023d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abc0b5c6e2945e72a5f1d8cc8b6e5023d">&#9670;&#160;</a></span>BLASWrapper()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::BLASWrapper </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a5b52d14c34a928dc597f25ee92cb4f42" name="a5b52d14c34a928dc597f25ee92cb4f42"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5b52d14c34a928dc597f25ee92cb4f42">&#9670;&#160;</a></span>add()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::add </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>size</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a001bb5b32ff6ea27a64fa2e884a0b2c0" name="a001bb5b32ff6ea27a64fa2e884a0b2c0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a001bb5b32ff6ea27a64fa2e884a0b2c0">&#9670;&#160;</a></span>axpby()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::axpby </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a></td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a></td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>y</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aabb2fbf74b5650f72728675b8335e7ac" name="aabb2fbf74b5650f72728675b8335e7ac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aabb2fbf74b5650f72728675b8335e7ac">&#9670;&#160;</a></span>axpyStridedBlockAtomicAdd() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::axpyStridedBlockAtomicAdd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>contiguousBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numContiguousBlocks</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>addFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>addToVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *</td>          <td class="paramname"><span class="paramname"><em>addToVecStartingContiguousBlockIds</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8b1efa28fd5d35be4337bc9b400a93e2" name="a8b1efa28fd5d35be4337bc9b400a93e2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8b1efa28fd5d35be4337bc9b400a93e2">&#9670;&#160;</a></span>axpyStridedBlockAtomicAdd() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::axpyStridedBlockAtomicAdd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>contiguousBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numContiguousBlocks</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a></td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>s</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>addFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>addToVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *</td>          <td class="paramname"><span class="paramname"><em>addToVecStartingContiguousBlockIds</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab1a8289a2de109f862563cd7943fe18f" name="ab1a8289a2de109f862563cd7943fe18f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab1a8289a2de109f862563cd7943fe18f">&#9670;&#160;</a></span>copyComplexArrToRealArrs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComplex</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeReal</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::copyComplexArrToRealArrs </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>complexArr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeReal</a> *</td>          <td class="paramname"><span class="paramname"><em>realArr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeReal</a> *</td>          <td class="paramname"><span class="paramname"><em>imagArr</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aff4aa2f1cd6be7d5892f3ace03f29515" name="aff4aa2f1cd6be7d5892f3ace03f29515"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aff4aa2f1cd6be7d5892f3ace03f29515">&#9670;&#160;</a></span>copyRealArrsToComplexArr()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComplex</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeReal</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::copyRealArrsToComplexArr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeReal</a> *</td>          <td class="paramname"><span class="paramname"><em>realArr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeReal</a> *</td>          <td class="paramname"><span class="paramname"><em>imagArr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>complexArr</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aac089d7846e364a3f9b96360b5c35bf2" name="aac089d7846e364a3f9b96360b5c35bf2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac089d7846e364a3f9b96360b5c35bf2">&#9670;&#160;</a></span>copyValueType1ArrToValueType2Arr()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::copyValueType1ArrToValueType2Arr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>valueType1Arr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>valueType2Arr</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aec239aa3014c3d36113e399632af8d13" name="aec239aa3014c3d36113e399632af8d13"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aec239aa3014c3d36113e399632af8d13">&#9670;&#160;</a></span>sadd()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::sadd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>size</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a470fcd5d521b497846e7add1803c25d2" name="a470fcd5d521b497846e7add1803c25d2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a470fcd5d521b497846e7add1803c25d2">&#9670;&#160;</a></span>stridedBlockScale()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::stridedBlockScale </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>contiguousBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numContiguousBlocks</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a></td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>s</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab2af86eb85f5738fd3648f4b577f3a3f" name="ab2af86eb85f5738fd3648f4b577f3a3f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab2af86eb85f5738fd3648f4b577f3a3f">&#9670;&#160;</a></span>stridedBlockScaleCopy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::stridedBlockScaleCopy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>contiguousBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numContiguousBlocks</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a></td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>s</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVecBlock</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVecStartingContiguousBlockIds</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aeb37641a405cfb850658204f3706c33d" name="aeb37641a405cfb850658204f3706c33d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeb37641a405cfb850658204f3706c33d">&#9670;&#160;</a></span>stridedCopyConstantStride()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::stridedCopyConstantStride </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>strideTo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>strideFrom</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numBlocks</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>startingToId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>startingFromId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVec</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad3fea279c3f93e2f5e13fe06faf8e043" name="ad3fea279c3f93e2f5e13fe06faf8e043"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad3fea279c3f93e2f5e13fe06faf8e043">&#9670;&#160;</a></span>stridedCopyFromBlock()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::stridedCopyFromBlock </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>contiguousBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numContiguousBlocks</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVecBlock</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVecStartingContiguousBlockIds</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9714f4fec3365cf4448895d0df17ba39" name="a9714f4fec3365cf4448895d0df17ba39"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9714f4fec3365cf4448895d0df17ba39">&#9670;&#160;</a></span>stridedCopyFromBlockConstantStride()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::stridedCopyFromBlockConstantStride </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>blockSizeTo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>blockSizeFrom</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numBlocks</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>startingId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVec</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2f053b099d89a66b57aadf216994c869" name="a2f053b099d89a66b57aadf216994c869"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2f053b099d89a66b57aadf216994c869">&#9670;&#160;</a></span>stridedCopyToBlock()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::stridedCopyToBlock </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>contiguousBlockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numContiguousBlocks</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVecBlock</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVecStartingContiguousBlockIds</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae81ecddd6a8a9df62283a11a548ab8e6" name="ae81ecddd6a8a9df62283a11a548ab8e6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae81ecddd6a8a9df62283a11a548ab8e6">&#9670;&#160;</a></span>stridedCopyToBlockConstantStride()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::stridedCopyToBlockConstantStride </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>blockSizeTo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>blockSizeFrom</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numBlocks</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>startingId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVec</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaa04524c2ad4501b3986c17737bc6852" name="aaa04524c2ad4501b3986c17737bc6852"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaa04524c2ad4501b3986c17737bc6852">&#9670;&#160;</a></span>xaxpy() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xaxpy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a15812023a16467b0dba46d0e1af75377" name="a15812023a16467b0dba46d0e1af75377"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a15812023a16467b0dba46d0e1af75377">&#9670;&#160;</a></span>xaxpy() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xaxpy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a32133d48e20a6be740e93816cc5c7a26" name="a32133d48e20a6be740e93816cc5c7a26"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a32133d48e20a6be740e93816cc5c7a26">&#9670;&#160;</a></span>xcopy() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xcopy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aee9c0d4bb0d7bc7ab2c814a63a7f3dcf" name="aee9c0d4bb0d7bc7ab2c814a63a7f3dcf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aee9c0d4bb0d7bc7ab2c814a63a7f3dcf">&#9670;&#160;</a></span>xcopy() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xcopy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a65635da5382de6307612acb1e8776a33" name="a65635da5382de6307612acb1e8776a33"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a65635da5382de6307612acb1e8776a33">&#9670;&#160;</a></span>xcopy() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xcopy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7f58797ff65e87c032e63a60bee1a7eb" name="a7f58797ff65e87c032e63a60bee1a7eb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7f58797ff65e87c032e63a60bee1a7eb">&#9670;&#160;</a></span>xcopy() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xcopy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3e18b8b504dc3aac3ab66b5f70648d7c" name="a3e18b8b504dc3aac3ab66b5f70648d7c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3e18b8b504dc3aac3ab66b5f70648d7c">&#9670;&#160;</a></span>xdot() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xdot </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCY</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>result</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa8da547405625bda32add79f9ec7c0f9" name="aa8da547405625bda32add79f9ec7c0f9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa8da547405625bda32add79f9ec7c0f9">&#9670;&#160;</a></span>xdot() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xdot </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCY</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>result</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0f4db4a3e9c01364b6e09e5b2a108480" name="a0f4db4a3e9c01364b6e09e5b2a108480"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0f4db4a3e9c01364b6e09e5b2a108480">&#9670;&#160;</a></span>xdot() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xdot </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCY</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>result</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5412caefd4823e7bf8d8fedf1b9e40ea" name="a5412caefd4823e7bf8d8fedf1b9e40ea"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5412caefd4823e7bf8d8fedf1b9e40ea">&#9670;&#160;</a></span>xdot() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xdot </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCY</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>result</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a14c01d7bffb6d5700fbd0efea98a1ee8" name="a14c01d7bffb6d5700fbd0efea98a1ee8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a14c01d7bffb6d5700fbd0efea98a1ee8">&#9670;&#160;</a></span>xgemm() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaaa5d342f964de874f7d8d141ec78717" name="aaaa5d342f964de874f7d8d141ec78717"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaaa5d342f964de874f7d8d141ec78717">&#9670;&#160;</a></span>xgemm() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad88c2fa3b749605b354c4a2658e963af" name="ad88c2fa3b749605b354c4a2658e963af"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad88c2fa3b749605b354c4a2658e963af">&#9670;&#160;</a></span>xgemm() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a45ca0c2171da0e267cac7dc809169942" name="a45ca0c2171da0e267cac7dc809169942"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a45ca0c2171da0e267cac7dc809169942">&#9670;&#160;</a></span>xgemm() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a77e2597e311f16648370478009e2bfd6" name="a77e2597e311f16648370478009e2bfd6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a77e2597e311f16648370478009e2bfd6">&#9670;&#160;</a></span>xgemmBatched() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemmBatched </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>batchCount</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae5c8331067dd669013be2bb600f4ccd4" name="ae5c8331067dd669013be2bb600f4ccd4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae5c8331067dd669013be2bb600f4ccd4">&#9670;&#160;</a></span>xgemmBatched() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemmBatched </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>batchCount</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac52a2d8a0ebe05b612433aa25af4e3ef" name="ac52a2d8a0ebe05b612433aa25af4e3ef"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac52a2d8a0ebe05b612433aa25af4e3ef">&#9670;&#160;</a></span>xgemmBatched() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemmBatched </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>batchCount</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6eb406a2db22241ce98f7d026a40996a" name="a6eb406a2db22241ce98f7d026a40996a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6eb406a2db22241ce98f7d026a40996a">&#9670;&#160;</a></span>xgemmBatched() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemmBatched </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>[], </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>batchCount</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a28ab57e0bccafc4fcfab2c08a3755c85" name="a28ab57e0bccafc4fcfab2c08a3755c85"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a28ab57e0bccafc4fcfab2c08a3755c85">&#9670;&#160;</a></span>xgemmStridedBatched() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemmStridedBatched </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>batchCount</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a51edff5dcfb7f70540e52169ef0e2642" name="a51edff5dcfb7f70540e52169ef0e2642"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a51edff5dcfb7f70540e52169ef0e2642">&#9670;&#160;</a></span>xgemmStridedBatched() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemmStridedBatched </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>batchCount</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a44b7839a93d68dc27dd1ccfe3b0dca0e" name="a44b7839a93d68dc27dd1ccfe3b0dca0e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a44b7839a93d68dc27dd1ccfe3b0dca0e">&#9670;&#160;</a></span>xgemmStridedBatched() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemmStridedBatched </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>batchCount</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7c3d815ef554733ff006d8cc0109c9b8" name="a7c3d815ef554733ff006d8cc0109c9b8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c3d815ef554733ff006d8cc0109c9b8">&#9670;&#160;</a></span>xgemmStridedBatched() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemmStridedBatched </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ldc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>strideC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>batchCount</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a08ed9136db6617eb2ebb287e09d58867" name="a08ed9136db6617eb2ebb287e09d58867"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a08ed9136db6617eb2ebb287e09d58867">&#9670;&#160;</a></span>xgemv() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0281a84fc6dad783fa4ce5ac6e5dfaa6" name="a0281a84fc6dad783fa4ce5ac6e5dfaa6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0281a84fc6dad783fa4ce5ac6e5dfaa6">&#9670;&#160;</a></span>xgemv() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a15cd5b9284040b42a822b21597fcc3c4" name="a15cd5b9284040b42a822b21597fcc3c4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a15cd5b9284040b42a822b21597fcc3c4">&#9670;&#160;</a></span>xgemv() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae4c13162872db4d012699930a9022683" name="ae4c13162872db4d012699930a9022683"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae4c13162872db4d012699930a9022683">&#9670;&#160;</a></span>xgemv() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xgemv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a></td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acd9ed1f7d17862914b249e9305bc61c9" name="acd9ed1f7d17862914b249e9305bc61c9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acd9ed1f7d17862914b249e9305bc61c9">&#9670;&#160;</a></span>xnrm2() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xnrm2 </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>result</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1a273a27eebfc9d757b24b173cb93214" name="a1a273a27eebfc9d757b24b173cb93214"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1a273a27eebfc9d757b24b173cb93214">&#9670;&#160;</a></span>xnrm2() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt;::xnrm2 </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
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+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
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+        <tr>
+          <td class="paramkey"></td>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>result</em></span>&#160;) const</td>
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+      </table>
+</div><div class="memdoc">
+
+</div>
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+<a id="af4f37ff18fda1200acacd53caa5ac709" name="af4f37ff18fda1200acacd53caa5ac709"></a>
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+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
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+      <table class="memname">
+        <tr>
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+        <tr>
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+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>n</em></span>&#160;) const</td>
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+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
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+          <td>(</td>
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+        <tr>
+          <td class="paramkey"></td>
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+        <tr>
+          <td class="paramkey"></td>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
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+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
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+        <tr>
+          <td class="paramkey"></td>
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+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
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+        <tr>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>INCY</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a></li>
+</ul>
+</div><!-- contents -->
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diff --git a/classdftfe_1_1linear_algebra_1_1_multi_vector-members.html b/classdftfe_1_1linear_algebra_1_1_multi_vector-members.html
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+<title>DFT-FE: Member List</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<div id="titlearea">
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+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tr>
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+</table>
+</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
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+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1linear_algebra.html">linearAlgebra</a></li><li class="navelem"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab203446168a9aa0d7e87c60840552689">accumulateAddLocallyOwned</a>(const size_type communicationChannel=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad7a36d116aa000cbcd0bf0e5a5129c68">accumulateAddLocallyOwnedBegin</a>(const size_type communicationChannel=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a694fae78f2e2e396682f10366f4052ab">accumulateAddLocallyOwnedEnd</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aca286dacf130ec5477f447685f6d1c81">add</a>(const ValueBaseType *valVec, const MultiVector &amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abc6647144c62132f41fead1ae79977e2">add</a>(const ValueBaseType val, const MultiVector &amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a771707a4824859b04fc8fc507c4a1526">addAndScale</a>(const ValueBaseType1 valScale, const ValueBaseType2 valAdd, const MultiVector &amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af8a4c6b84e2352de812cdae573757ad3">begin</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a60089cfc883178ee65d984e30b85fdd0">begin</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abf5239a637f4c71499d80dc3a06600ed">const_iterator</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2bf4b104f134d0b779481b45a09c1068">const_reference</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a426be4dbcedf0f7d910459c99ea8cc6f">d_ghostSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad492e621daee826eb4a2958007784461">d_globalSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a570b3bc1a9aebb0ef254f921f86e7c75">d_locallyOwnedSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a6afa6ecf193e5843a5aa6b1ee00b1d08">d_localSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a545b7608701e51a9266e7931f3e7f171">d_mpiCommunicatorP2P</a></td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a1768b1bc69805c7678e18e3ab083af6e">d_mpiPatternP2P</a></td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a30c65fafd196ca11edc0e51e37b1a963">d_numVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a522b067c042c33b939ea343d7c33c722">d_storage</a></td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac1095f6e9be655b2ff885c0c2a8d2880">data</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a7d040bd7787f972dbd45d4d97edf87a3">data</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad0d448da6d814b92517c6f07ff7969f4">dot</a>(const MultiVector &amp;u, ValueType *dotVec)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a896eb2bbc51a5b7a6b700117443e6932">end</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a4d008ff333f0ab43a21b25f76f81c516">end</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a33ce66548bbeb927bea3cfd1212d0a16">getMPIPatternP2P</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aac29fcb8f5ca940da0c86cda2497f43f">ghostSize</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a89c298a1b9a03a6728f6fd26f25667d5">globalSize</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2e1624b7163deb96a26d747b62e8b82b">isCompatible</a>(const MultiVector&lt; ValueType, memorySpace &gt; &amp;rhs) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a68ade957d1d1d3dff51c24f3e3095366">iterator</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ac79ee1dc416decda9c75162fca20eb">l2Norm</a>(ValueBaseType *normVec) const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abda14af1c27877b59b8da19dd8236a7c">locallyOwnedSize</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a95ee5193650150d642b7f751ec71c134">localSize</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9df1033e595ed9efe7ff76c17b486565">MultiVector</a>()=default</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a3fed8a898375baa72b4893812938291c">MultiVector</a>(const size_type size, const size_type numVectors, const ValueType initVal=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adc396828ef298de8c6bcad7a04e87375">MultiVector</a>(std::unique_ptr&lt; typename MultiVector&lt; ValueType, memorySpace &gt;::Storage &gt; storage, size_type numVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a63d7db19987c9f2b9b41824f22f86e7d">MultiVector</a>(std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; memorySpace &gt; &gt; mpiPatternP2P, const size_type numVectors, const ValueType initVal=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af08086ba7cb2c37c63e7ae9ff64ec465">MultiVector</a>(std::unique_ptr&lt; typename MultiVector&lt; ValueType, memorySpace &gt;::Storage &gt; &amp;storage, std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; memorySpace &gt; &gt; mpiPatternP2P, const size_type numVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a81170404c7cd6f2a226fe4fd09455c3d">MultiVector</a>(const std::pair&lt; global_size_type, global_size_type &gt; locallyOwnedRange, const std::vector&lt; global_size_type &gt; &amp;ghostIndices, const MPI_Comm &amp;mpiComm, const size_type numVectors, ValueType initVal=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a1ac941c1afb8eebd2dc35db4ea3945b6">MultiVector</a>(const std::pair&lt; global_size_type, global_size_type &gt; locallyOwnedRange, const MPI_Comm &amp;mpiComm, const size_type numVectors, const ValueType initVal=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adbf7fc76824da2a7540df1d4a2f6dfb5">MultiVector</a>(const global_size_type globalSize, const MPI_Comm &amp;mpiComm, const size_type numVectors, const ValueType initVal=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ae4ff9bc39e8df13bce72f6cde957a003">MultiVector</a>(const MultiVector &amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeef426256413c1d82318d49038914705">MultiVector</a>(const MultiVector &amp;u, const ValueType initVal=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a5b25af355ea6306c7dc8f21dd6683145">MultiVector</a>(MultiVector &amp;&amp;u) noexcept</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">numVectors</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#add96302dfff873a70466a452066fbad1">operator=</a>(const MultiVector &amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af882bffcec0872a8b97ab7530eaabeb3">operator=</a>(MultiVector &amp;&amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad353c903ffc473ca6c9bac280ded910d">pointer</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeea85bae38644c63b80fb6ba6d695a5f">reference</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a724dec06ae4d8a465390f9167e487159">reinit</a>(std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; memorySpace &gt; &gt; mpiPatternP2P, const size_type numVectors, const ValueType initVal=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a347e3c4efbb0501729f5e38f74993ef3">reinit</a>(const MultiVector &amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a38f37020fabce832e4420917297a8c13">scale</a>(const ValueBaseType val)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ce3abbe60bf23a9fc6007bed302251b">scaleAndAdd</a>(const ValueBaseType1 valScale, const ValueBaseType2 valAdd, const MultiVector &amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a24faaf13496ca9aafbf73796d29e6a9b">setCommunicationPrecision</a>(utils::mpi::communicationPrecision commPrecision)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a00bc8e3854065e263e3a6551310088fc">setValue</a>(const ValueType val)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ae010c684c6667ef6ffa3db74b6413fef">Storage</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac32ddffd17246347c688558d7cd48800">swap</a>(MultiVector &amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab399344072370e4a44f9f10d3ad86078">updateGhostValues</a>(const size_type communicationChannel=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a15b81174350826d4fb17daa2d647b283">updateGhostValuesBegin</a>(const size_type communicationChannel=0)</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab4f724ffa1de3a529952337d29b52a4c">updateGhostValuesEnd</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adf02402cff1443685e5843f22b97b1d5">value_type</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aa3f9c23298e7d13556da4a32de9c0def">zeroOutGhosts</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a87a40ed298ce1f602e794a4e64b20981">~MultiVector</a>()=default</td><td class="entry"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
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+  <div class="headertitle"><div class="title">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>An class template to encapsulate a MultiVector. A MultiVector is a collection of <picture><source srcset="form_22_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N$" src="form_22.png"/></picture> vectors belonging to the same finite-dimensional vector space, where usual notion of vector size denotes the dimension of the vector space. Note that this in the mathematical sense and not in the sense of an multi-dimensional array.The MultiVector is stored contiguously with the vector index being the fastest index, or in other words a matrix of size <picture><source srcset="form_23_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M \times N$" src="form_23.png"/></picture> in row major format with <picture><source srcset="form_24_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M $" src="form_24.png"/></picture> denoting the dimension of the vector space (size of individual vector).  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="_multi_vector_8h_source.html">MultiVector.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-types" name="pub-types"></a>
+Public Types</h2></td></tr>
+<tr class="memitem:ae010c684c6667ef6ffa3db74b6413fef" id="r_ae010c684c6667ef6ffa3db74b6413fef"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae010c684c6667ef6ffa3db74b6413fef">Storage</a> = <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;</td></tr>
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+<tr class="separator:abf5239a637f4c71499d80dc3a06600ed"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a9df1033e595ed9efe7ff76c17b486565" id="r_a9df1033e595ed9efe7ff76c17b486565"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9df1033e595ed9efe7ff76c17b486565">MultiVector</a> ()=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">default</a></td></tr>
+<tr class="memdesc:a9df1033e595ed9efe7ff76c17b486565"><td class="mdescLeft">&#160;</td><td class="mdescRight">Default Constructor.  <br /></td></tr>
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+<tr class="memitem:a87a40ed298ce1f602e794a4e64b20981" id="r_a87a40ed298ce1f602e794a4e64b20981"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a87a40ed298ce1f602e794a4e64b20981">~MultiVector</a> ()=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">default</a></td></tr>
+<tr class="memdesc:a87a40ed298ce1f602e794a4e64b20981"><td class="mdescLeft">&#160;</td><td class="mdescRight">Default Destructor.  <br /></td></tr>
+<tr class="separator:a87a40ed298ce1f602e794a4e64b20981"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a3fed8a898375baa72b4893812938291c" id="r_a3fed8a898375baa72b4893812938291c"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3fed8a898375baa72b4893812938291c">MultiVector</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> size, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="#af0e04101e332772819e1860193c549f6">numVectors</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a>=0)</td></tr>
+<tr class="memdesc:a3fed8a898375baa72b4893812938291c"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor for <b>serial</b> MultiVector with vector size, number of vectors and initial value arguments.  <br /></td></tr>
+<tr class="separator:a3fed8a898375baa72b4893812938291c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:adc396828ef298de8c6bcad7a04e87375" id="r_adc396828ef298de8c6bcad7a04e87375"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#adc396828ef298de8c6bcad7a04e87375">MultiVector</a> (std::unique_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;<a class="el" href="#ae010c684c6667ef6ffa3db74b6413fef">::Storage</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">storage</a>, <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="#af0e04101e332772819e1860193c549f6">numVectors</a>)</td></tr>
+<tr class="memdesc:adc396828ef298de8c6bcad7a04e87375"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor for a \serial MultiVector with a predefined MultiVector::Storage (i.e., utils::MemoryStorage). This constructor transfers the ownership of the input Storage to the MultiVector. This is useful when one does not want to allocate new memory and instead use memory allocated in the MultiVector::Storage (i.e., utils::MemoryStorage). The <em>locallyOwnedSize</em>, <em>ghostSize</em>, etc., are automatically set using the size of the input Storage object.  <br /></td></tr>
+<tr class="separator:adc396828ef298de8c6bcad7a04e87375"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a63d7db19987c9f2b9b41824f22f86e7d" id="r_a63d7db19987c9f2b9b41824f22f86e7d"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a63d7db19987c9f2b9b41824f22f86e7d">MultiVector</a> (std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; mpiPatternP2P, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="#af0e04101e332772819e1860193c549f6">numVectors</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">initVal</a>=0)</td></tr>
+<tr class="memdesc:a63d7db19987c9f2b9b41824f22f86e7d"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor for a <b>distributed</b> MultiVector based on an input MPIPatternP2P.  <br /></td></tr>
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+<tr class="memdesc:af08086ba7cb2c37c63e7ae9ff64ec465"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor for a <b>distributed</b> MultiVector with a predefined MultiVector::Storage (i.e., utils::MemoryStorage) and MPIPatternP2P. This constructor transfers the ownership of the input Storage to the MultiVector. This is useful when one does not want to allocate new memory and instead use memory allocated in the input MultiVector::Storage (i.e., utils::MemoryStorage).  <br /></td></tr>
+<tr class="separator:af08086ba7cb2c37c63e7ae9ff64ec465"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a81170404c7cd6f2a226fe4fd09455c3d"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor for a \distributed MultiVector based on locally owned and ghost indices.  <br /></td></tr>
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+<tr class="memdesc:a1ac941c1afb8eebd2dc35db4ea3945b6"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor for a special case of <b>distributed</b> MultiVector where none none of the processors have any ghost indices.  <br /></td></tr>
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+<tr class="memdesc:adbf7fc76824da2a7540df1d4a2f6dfb5"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor for a <b>distributed</b> MultiVector based on total number of global indices. The resulting MultiVector will not contain any ghost indices on any of the processors. Internally, the vector is divided to ensure as much equitable distribution across all the processors much as possible.  <br /></td></tr>
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+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><div class="compoundTemplParams">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt;<br />
+class dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</div><p>An class template to encapsulate a MultiVector. A MultiVector is a collection of <picture><source srcset="form_22_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N$" src="form_22.png"/></picture> vectors belonging to the same finite-dimensional vector space, where usual notion of vector size denotes the dimension of the vector space. Note that this in the mathematical sense and not in the sense of an multi-dimensional array.The MultiVector is stored contiguously with the vector index being the fastest index, or in other words a matrix of size <picture><source srcset="form_23_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M \times N$" src="form_23.png"/></picture> in row major format with <picture><source srcset="form_24_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M $" src="form_24.png"/></picture> denoting the dimension of the vector space (size of individual vector). </p>
+<p>This class handles both serial and distributed MultiVector in a unfied way. There are different constructors provided for the serial and distributed case.</p>
+<p>The serial MultiVector, as the name suggests, resides entirely in a processor.</p>
+<p>The distributed MultiVector, on the other hand, is distributed across a set of processors. The storage of each of the <picture><source srcset="form_22_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N$" src="form_22.png"/></picture> vectors in the distributed MultiVector in a processor follows along similar lines to a distributed Vector object and comprises of two parts:</p><ol type="1">
+<li><b>locally owned part</b>: A part of the distribute MultiVector, defined through a contiguous range of indices <picture><source srcset="form_25_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$[a,b)$" src="form_25.png"/></picture> ( <picture><source srcset="form_1_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$a$" src="form_1.png"/></picture> is included, but <picture><source srcset="form_2_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$b$" src="form_2.png"/></picture> is not), for which the current processor is the sole owner. The size of the locally owned part (i.e., <picture><source srcset="form_26_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$b-a$" src="form_26.png"/></picture>) is termed as <em>locallyOwnedSize</em>. Note that the range of indices that comprises the locally owned part (i.e., <picture><source srcset="form_25_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$[a,b)$" src="form_25.png"/></picture>) is same for all the <picture><source srcset="form_22_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N$" src="form_22.png"/></picture> vectors in the MultiVector</li>
+<li><b>ghost part</b>: Part of the MultiVector, defined through a set of ghost indices, that are owned by other processors. The size of ghost indices for each vector is termed as <em>ghostSize</em>. Note that the set of indices that define the ghost indices are same for all the <picture><source srcset="form_22_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N$" src="form_22.png"/></picture> vectors in the MultiVector</li>
+</ol>
+<p>The global size of each vector in the distributed MultiVector (i.e., the number of unique indices across all the processors) is simply termed as <em>size</em>. Additionally, we define <em>localSize</em> = <em>locallyOwnedSize</em> + <em>ghostSize</em>.</p>
+<p>We handle the serial MultiVector as a special case of the distributed MultiVector, wherein <em>size</em> = <em>locallyOwnedSize</em> and <em>ghostSize</em> = 0.</p>
+<dl class="section note"><dt>Note</dt><dd>While typically one would link to an MPI library while compiling this class, care is taken to seamlessly allow usage of this class even while not linking to an MPI library. To do so, we have our own MPI wrappers that redirect to the MPI library's function calls and definitions while linking to an MPI library. While not linking to an MPI library, the MPI wrappers provide equivalent functions and definitions that mimic the MPI functions and definitions, albeit for a single processor. This allows the user of this class to seamlessly switch between linking and de-linking to an MPI library without any change in the code and with the expected behavior.</dd>
+<dd>
+Note that the case of not linking to an MPI library and the case of creating a serial mult-Vector are two independent things. One can still create a serial MultiVector while linking to an MPI library and running the code across multipe processors. That is, one can create a serial MultiVector in one or more than one of the set of processors used when running in parallel. Internally, we handle this by using MPI_COMM_SELF as our MPI_Comm for the serial MultiVector (i.e., the processor does self communication). However, while not linking to an MPI library (which by definition means running on a single processor), there is no notion of communication (neither with self nor with other processors). In such case, both serial and distributed mult-Vector mean the same thing and the MPI wrappers ensure the expected behavior (i.e., the behavior of a MultiVector while using just one processor)</dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">template</td><td>parameter ValueType defines underlying datatype being stored in the MultiVector (i.e., int, double, complex&lt;double&gt;, etc.) </td></tr>
+    <tr><td class="paramname">template</td><td>parameter memorySpace defines the MemorySpace (i.e., HOST or DEVICE) in which the MultiVector must reside.</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>Broadly, there are two ways of constructing a distributed MultiVector.<ol type="1">
+<li>[<b>Prefered and efficient approach</b>] The first approach takes a pointer to an MPIPatternP2P as an input argument (along with other arguments). The MPIPatternP2P, in turn, contains all the information regarding the locally owned and ghost part of the MultiVector as well as the interaction map between processors. This is the most efficient way of constructing a distributed MultiVector as it allows for reusing of an already constructed MPIPatternP2P.</li>
+<li>[<b> Expensive approach</b>] The second approach takes in the locally owned, ghost indices or the total number of indices across all the processors and internally creates an MPIPatternP2P object. Given that the creation of an MPIPatternP2P is expensive, this route of constructing a distributed MultiVector <b>should</b> be avoided. </li>
+</ol>
+</dd></dl>
+</div><h2 class="groupheader">Member Typedef Documentation</h2>
+<a id="abf5239a637f4c71499d80dc3a06600ed" name="abf5239a637f4c71499d80dc3a06600ed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abf5239a637f4c71499d80dc3a06600ed">&#9670;&#160;</a></span>const_iterator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::const_iterator = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac513760c004d528c08047207c4e08974">Storage::const_iterator</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2bf4b104f134d0b779481b45a09c1068" name="a2bf4b104f134d0b779481b45a09c1068"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2bf4b104f134d0b779481b45a09c1068">&#9670;&#160;</a></span>const_reference</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::const_reference = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aaee050daa72355825f91816d3b938e3b">Storage::const_reference</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a68ade957d1d1d3dff51c24f3e3095366" name="a68ade957d1d1d3dff51c24f3e3095366"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a68ade957d1d1d3dff51c24f3e3095366">&#9670;&#160;</a></span>iterator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::iterator = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a24dd6fe5c4072fc009b6714e5ee36006">Storage::iterator</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad353c903ffc473ca6c9bac280ded910d" name="ad353c903ffc473ca6c9bac280ded910d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad353c903ffc473ca6c9bac280ded910d">&#9670;&#160;</a></span>pointer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::pointer = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a922fa608ce2a2e4b1e2e91616d3f09f0">Storage::pointer</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aeea85bae38644c63b80fb6ba6d695a5f" name="aeea85bae38644c63b80fb6ba6d695a5f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeea85bae38644c63b80fb6ba6d695a5f">&#9670;&#160;</a></span>reference</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reference = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a2f15bec864198b311348b924d8e81eb9">Storage::reference</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae010c684c6667ef6ffa3db74b6413fef" name="ae010c684c6667ef6ffa3db74b6413fef"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae010c684c6667ef6ffa3db74b6413fef">&#9670;&#160;</a></span>Storage</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::Storage = <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="adf02402cff1443685e5843f22b97b1d5" name="adf02402cff1443685e5843f22b97b1d5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adf02402cff1443685e5843f22b97b1d5">&#9670;&#160;</a></span>value_type</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::value_type = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a97c178a2da2ff077b51f84b5fbf33003">Storage::value_type</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a9df1033e595ed9efe7ff76c17b486565" name="a9df1033e595ed9efe7ff76c17b486565"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9df1033e595ed9efe7ff76c17b486565">&#9670;&#160;</a></span>MultiVector() <span class="overload">[1/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">default</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Default Constructor. </p>
+
+</div>
+</div>
+<a id="a87a40ed298ce1f602e794a4e64b20981" name="a87a40ed298ce1f602e794a4e64b20981"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a87a40ed298ce1f602e794a4e64b20981">&#9670;&#160;</a></span>~MultiVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::~<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">default</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Default Destructor. </p>
+
+</div>
+</div>
+<a id="a3fed8a898375baa72b4893812938291c" name="a3fed8a898375baa72b4893812938291c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3fed8a898375baa72b4893812938291c">&#9670;&#160;</a></span>MultiVector() <span class="overload">[2/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>initVal</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor for <b>serial</b> MultiVector with vector size, number of vectors and initial value arguments. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">size</td><td>size of each vector in the MultiVector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVectors</td><td>number of vectors in the MultiVector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">initVal</td><td>initial value of elements of the MultiVector </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="adc396828ef298de8c6bcad7a04e87375" name="adc396828ef298de8c6bcad7a04e87375"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adc396828ef298de8c6bcad7a04e87375">&#9670;&#160;</a></span>MultiVector() <span class="overload">[3/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype">std::unique_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;<a class="el" href="#ae010c684c6667ef6ffa3db74b6413fef">::Storage</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>storage</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor for a \serial MultiVector with a predefined MultiVector::Storage (i.e., utils::MemoryStorage). This constructor transfers the ownership of the input Storage to the MultiVector. This is useful when one does not want to allocate new memory and instead use memory allocated in the MultiVector::Storage (i.e., utils::MemoryStorage). The <em>locallyOwnedSize</em>, <em>ghostSize</em>, etc., are automatically set using the size of the input Storage object. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">storage</td><td>unique_ptr to MultiVector::Storage whose ownership is to be transfered to the MultiVector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVectors</td><td>number of vectors in the MultiVector </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>This Constructor transfers the ownership from the input unique_ptr <code>storage</code> to the internal data member of the MultiVector. Thus, after the function call <code>storage</code> will point to NULL and any access through <code>storage</code> will lead to <b>undefined behavior</b>. </dd></dl>
+
+</div>
+</div>
+<a id="a63d7db19987c9f2b9b41824f22f86e7d" name="a63d7db19987c9f2b9b41824f22f86e7d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a63d7db19987c9f2b9b41824f22f86e7d">&#9670;&#160;</a></span>MultiVector() <span class="overload">[4/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>mpiPatternP2P</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>initVal</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor for a <b>distributed</b> MultiVector based on an input MPIPatternP2P. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiPatternP2P</td><td>A shared_ptr to const MPIPatternP2P based on which the distributed MultiVector will be created. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVectors</td><td>number of vectors in the MultiVector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">initVal</td><td>value with which the MultiVector shoud be initialized </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="af08086ba7cb2c37c63e7ae9ff64ec465" name="af08086ba7cb2c37c63e7ae9ff64ec465"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af08086ba7cb2c37c63e7ae9ff64ec465">&#9670;&#160;</a></span>MultiVector() <span class="overload">[5/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype">std::unique_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;<a class="el" href="#ae010c684c6667ef6ffa3db74b6413fef">::Storage</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>storage</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>mpiPatternP2P</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor for a <b>distributed</b> MultiVector with a predefined MultiVector::Storage (i.e., utils::MemoryStorage) and MPIPatternP2P. This constructor transfers the ownership of the input Storage to the MultiVector. This is useful when one does not want to allocate new memory and instead use memory allocated in the input MultiVector::Storage (i.e., utils::MemoryStorage). </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">storage</td><td>unique_ptr to MultiVector::Storage whose ownership is to be transfered to the MultiVector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiPatternP2P</td><td>A shared_ptr to const MPIPatternP2P based on which the distributed MultiVector will be created. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVectors</td><td>number of vectors in the MultiVector</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>This Constructor transfers the ownership from the input unique_ptr <code>storage</code> to the internal data member of the MultiVector. Thus, after the function call <code>storage</code> will point to NULL and any access through <code>storage</code> will lead to <b>undefined behavior</b>. </dd></dl>
+
+</div>
+</div>
+<a id="a81170404c7cd6f2a226fe4fd09455c3d" name="a81170404c7cd6f2a226fe4fd09455c3d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a81170404c7cd6f2a226fe4fd09455c3d">&#9670;&#160;</a></span>MultiVector() <span class="overload">[6/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>, <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>locallyOwnedRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>ghostIndices</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>initVal</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor for a \distributed MultiVector based on locally owned and ghost indices. </p>
+<dl class="section note"><dt>Note</dt><dd>This way of construction is expensive. One should use the other constructor based on an input MPIPatternP2P as far as possible.</dd></dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">locallyOwnedRange</td><td>a pair <picture><source srcset="form_0_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$(a,b)$" src="form_0.png"/></picture> which defines a range of indices (continuous) that are owned by the current processor. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">ghostIndices</td><td>vector containing an ordered set of ghost indices (ordered in increasing order and non-repeating) </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiComm</td><td>MPI_Comm object associated with the group of processors across which the MultiVector is to be distributed </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVectors</td><td>number of vectors in the MultiVector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">initVal</td><td>value with which the MultiVector shoud be initialized</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>The locallyOwnedRange should be an open interval where the start index is included, but the end index is not included. </dd></dl>
+
+</div>
+</div>
+<a id="a1ac941c1afb8eebd2dc35db4ea3945b6" name="a1ac941c1afb8eebd2dc35db4ea3945b6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1ac941c1afb8eebd2dc35db4ea3945b6">&#9670;&#160;</a></span>MultiVector() <span class="overload">[7/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>, <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>locallyOwnedRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>initVal</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor for a special case of <b>distributed</b> MultiVector where none none of the processors have any ghost indices. </p>
+<dl class="section note"><dt>Note</dt><dd>This way of construction is expensive. One should use the other constructor based on an input MPIPatternP2P as far as possible.</dd></dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">locallyOwnedRange</td><td>a pair <picture><source srcset="form_0_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$(a,b)$" src="form_0.png"/></picture> which defines a range of indices (continuous) that are owned by the current processor. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiComm</td><td>MPI_Comm object associated with the group of processors across which the MultiVector is to be distributed </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVectors</td><td>number of vectors in the MultiVector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">initVal</td><td>value with which the MultiVector shoud be initialized</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>The locallyOwnedRange should be an open interval where the start index included, but the end index is not included. </dd></dl>
+
+</div>
+</div>
+<a id="adbf7fc76824da2a7540df1d4a2f6dfb5" name="adbf7fc76824da2a7540df1d4a2f6dfb5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adbf7fc76824da2a7540df1d4a2f6dfb5">&#9670;&#160;</a></span>MultiVector() <span class="overload">[8/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a></td>          <td class="paramname"><span class="paramname"><em>globalSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>initVal</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor for a <b>distributed</b> MultiVector based on total number of global indices. The resulting MultiVector will not contain any ghost indices on any of the processors. Internally, the vector is divided to ensure as much equitable distribution across all the processors much as possible. </p>
+<dl class="section note"><dt>Note</dt><dd>This way of construction is expensive. One should use the other constructor based on an input MPIPatternP2P as far as possible. Further, the decomposition is not compatible with other ways of distributed MultiVector construction. </dd></dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">globalSize</td><td>Total number of global indices that is distributed over the processors. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiComm</td><td>MPI_Comm object associated with the group of processors across which the MultiVector is to be distributed </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVectors</td><td>number of vectors in the MultiVector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">initVal</td><td>value with which the MultiVector shoud be initialized </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ae4ff9bc39e8df13bce72f6cde957a003" name="ae4ff9bc39e8df13bce72f6cde957a003"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae4ff9bc39e8df13bce72f6cde957a003">&#9670;&#160;</a></span>MultiVector() <span class="overload">[9/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copy constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">u</td><td>MultiVector object to copy from </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aeef426256413c1d82318d49038914705" name="aeef426256413c1d82318d49038914705"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeef426256413c1d82318d49038914705">&#9670;&#160;</a></span>MultiVector() <span class="overload">[10/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>initVal</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copy constructor with reinitialisation. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">u</td><td>MultiVector object to copy from </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">initVal</td><td>Initial value of the MultiVector </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a5b25af355ea6306c7dc8f21dd6683145" name="a5b25af355ea6306c7dc8f21dd6683145"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5b25af355ea6306c7dc8f21dd6683145">&#9670;&#160;</a></span>MultiVector() <span class="overload">[11/11]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MultiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;&amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">noexcept</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Move constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">u</td><td>MultiVector object to move from </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="ab203446168a9aa0d7e87c60840552689" name="ab203446168a9aa0d7e87c60840552689"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab203446168a9aa0d7e87c60840552689">&#9670;&#160;</a></span>accumulateAddLocallyOwned()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::accumulateAddLocallyOwned </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>communicationChannel</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad7a36d116aa000cbcd0bf0e5a5129c68" name="ad7a36d116aa000cbcd0bf0e5a5129c68"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad7a36d116aa000cbcd0bf0e5a5129c68">&#9670;&#160;</a></span>accumulateAddLocallyOwnedBegin()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::accumulateAddLocallyOwnedBegin </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>communicationChannel</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a694fae78f2e2e396682f10366f4052ab" name="a694fae78f2e2e396682f10366f4052ab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a694fae78f2e2e396682f10366f4052ab">&#9670;&#160;</a></span>accumulateAddLocallyOwnedEnd()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::accumulateAddLocallyOwnedEnd </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aca286dacf130ec5477f447685f6d1c81" name="aca286dacf130ec5477f447685f6d1c81"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aca286dacf130ec5477f447685f6d1c81">&#9670;&#160;</a></span>add() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::add </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> *</td>          <td class="paramname"><span class="paramname"><em>valVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abc6647144c62132f41fead1ae79977e2" name="abc6647144c62132f41fead1ae79977e2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abc6647144c62132f41fead1ae79977e2">&#9670;&#160;</a></span>add() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::add </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a></td>          <td class="paramname"><span class="paramname"><em>val</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a771707a4824859b04fc8fc507c4a1526" name="a771707a4824859b04fc8fc507c4a1526"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a771707a4824859b04fc8fc507c4a1526">&#9670;&#160;</a></span>addAndScale()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::addAndScale </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType1</a></td>          <td class="paramname"><span class="paramname"><em>valScale</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType2</a></td>          <td class="paramname"><span class="paramname"><em>valAdd</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af8a4c6b84e2352de812cdae573757ad3" name="af8a4c6b84e2352de812cdae573757ad3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af8a4c6b84e2352de812cdae573757ad3">&#9670;&#160;</a></span>begin() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a68ade957d1d1d3dff51c24f3e3095366">iterator</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::begin </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return iterator pointing to the beginning of MultiVector data. </p>
+<dl class="section return"><dt>Returns</dt><dd>Iterator pointing to the beginning of MultiVector. </dd></dl>
+
+</div>
+</div>
+<a id="a60089cfc883178ee65d984e30b85fdd0" name="a60089cfc883178ee65d984e30b85fdd0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a60089cfc883178ee65d984e30b85fdd0">&#9670;&#160;</a></span>begin() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#abf5239a637f4c71499d80dc3a06600ed">const_iterator</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::begin </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return iterator pointing to the beginning of MultiVector data. </p>
+<dl class="section return"><dt>Returns</dt><dd>Constant iterator pointing to the beginning of MultiVector. </dd></dl>
+
+</div>
+</div>
+<a id="ac1095f6e9be655b2ff885c0c2a8d2880" name="ac1095f6e9be655b2ff885c0c2a8d2880"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac1095f6e9be655b2ff885c0c2a8d2880">&#9670;&#160;</a></span>data() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> * <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::data </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return the raw pointer to the MultiVector data. </p>
+<dl class="section return"><dt>Returns</dt><dd>pointer to data </dd></dl>
+
+</div>
+</div>
+<a id="a7d040bd7787f972dbd45d4d97edf87a3" name="a7d040bd7787f972dbd45d4d97edf87a3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7d040bd7787f972dbd45d4d97edf87a3">&#9670;&#160;</a></span>data() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> * <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::data </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return the constant raw pointer to the MultiVector data. </p>
+<dl class="section return"><dt>Returns</dt><dd>pointer to const data </dd></dl>
+
+</div>
+</div>
+<a id="ad0d448da6d814b92517c6f07ff7969f4" name="ad0d448da6d814b92517c6f07ff7969f4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad0d448da6d814b92517c6f07ff7969f4">&#9670;&#160;</a></span>dot()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::dot </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>dotVec</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a896eb2bbc51a5b7a6b700117443e6932" name="a896eb2bbc51a5b7a6b700117443e6932"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a896eb2bbc51a5b7a6b700117443e6932">&#9670;&#160;</a></span>end() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a68ade957d1d1d3dff51c24f3e3095366">iterator</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::end </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return iterator pointing to the end of MultiVector data. </p>
+<dl class="section return"><dt>Returns</dt><dd>Iterator pointing to the end of MultiVector. </dd></dl>
+
+</div>
+</div>
+<a id="a4d008ff333f0ab43a21b25f76f81c516" name="a4d008ff333f0ab43a21b25f76f81c516"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4d008ff333f0ab43a21b25f76f81c516">&#9670;&#160;</a></span>end() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#abf5239a637f4c71499d80dc3a06600ed">const_iterator</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::end </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return iterator pointing to the end of MultiVector data. </p>
+<dl class="section return"><dt>Returns</dt><dd>Constant iterator pointing to the end of MultiVector. </dd></dl>
+
+</div>
+</div>
+<a id="a33ce66548bbeb927bea3cfd1212d0a16" name="a33ce66548bbeb927bea3cfd1212d0a16"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a33ce66548bbeb927bea3cfd1212d0a16">&#9670;&#160;</a></span>getMPIPatternP2P()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getMPIPatternP2P </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aac29fcb8f5ca940da0c86cda2497f43f" name="aac29fcb8f5ca940da0c86cda2497f43f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac29fcb8f5ca940da0c86cda2497f43f">&#9670;&#160;</a></span>ghostSize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::ghostSize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a89c298a1b9a03a6728f6fd26f25667d5" name="a89c298a1b9a03a6728f6fd26f25667d5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a89c298a1b9a03a6728f6fd26f25667d5">&#9670;&#160;</a></span>globalSize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::globalSize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2e1624b7163deb96a26d747b62e8b82b" name="a2e1624b7163deb96a26d747b62e8b82b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2e1624b7163deb96a26d747b62e8b82b">&#9670;&#160;</a></span>isCompatible()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::isCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9ac79ee1dc416decda9c75162fca20eb" name="a9ac79ee1dc416decda9c75162fca20eb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9ac79ee1dc416decda9c75162fca20eb">&#9670;&#160;</a></span>l2Norm()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::l2Norm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> *</td>          <td class="paramname"><span class="paramname"><em>normVec</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abda14af1c27877b59b8da19dd8236a7c" name="abda14af1c27877b59b8da19dd8236a7c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abda14af1c27877b59b8da19dd8236a7c">&#9670;&#160;</a></span>locallyOwnedSize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::locallyOwnedSize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a95ee5193650150d642b7f751ec71c134" name="a95ee5193650150d642b7f751ec71c134"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a95ee5193650150d642b7f751ec71c134">&#9670;&#160;</a></span>localSize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::localSize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af0e04101e332772819e1860193c549f6" name="af0e04101e332772819e1860193c549f6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af0e04101e332772819e1860193c549f6">&#9670;&#160;</a></span>numVectors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::numVectors </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="add96302dfff873a70466a452066fbad1" name="add96302dfff873a70466a452066fbad1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#add96302dfff873a70466a452066fbad1">&#9670;&#160;</a></span>operator=() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp; <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::operator= </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copy assignment operator. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">u</td><td>const reference to MultiVector object to copy from </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>reference to this object after copying data from u </dd></dl>
+
+</div>
+</div>
+<a id="af882bffcec0872a8b97ab7530eaabeb3" name="af882bffcec0872a8b97ab7530eaabeb3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af882bffcec0872a8b97ab7530eaabeb3">&#9670;&#160;</a></span>operator=() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> &amp; <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::operator= </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;&amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Move assignment operator. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">u</td><td>const reference to MultiVector object to move from </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>reference to this object after moving data from u </dd></dl>
+
+</div>
+</div>
+<a id="a347e3c4efbb0501729f5e38f74993ef3" name="a347e3c4efbb0501729f5e38f74993ef3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a347e3c4efbb0501729f5e38f74993ef3">&#9670;&#160;</a></span>reinit() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>reinit based on an input distributed MultiVector. </p>
+
+</div>
+</div>
+<a id="a724dec06ae4d8a465390f9167e487159" name="a724dec06ae4d8a465390f9167e487159"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a724dec06ae4d8a465390f9167e487159">&#9670;&#160;</a></span>reinit() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reinit </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>mpiPatternP2P</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>initVal</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>reinit for a <b>distributed</b> MultiVector based on an input MPIPatternP2P. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiPatternP2P</td><td>A shared_ptr to const MPIPatternP2P based on which the distributed MultiVector will be reinitialized. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVectors</td><td>number of vectors in the MultiVector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">initVal</td><td>value with which the MultiVector shoud be reinitialized </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a38f37020fabce832e4420917297a8c13" name="a38f37020fabce832e4420917297a8c13"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a38f37020fabce832e4420917297a8c13">&#9670;&#160;</a></span>scale()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::scale </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType</a></td>          <td class="paramname"><span class="paramname"><em>val</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9ce3abbe60bf23a9fc6007bed302251b" name="a9ce3abbe60bf23a9fc6007bed302251b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9ce3abbe60bf23a9fc6007bed302251b">&#9670;&#160;</a></span>scaleAndAdd()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType2</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::scaleAndAdd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType1</a></td>          <td class="paramname"><span class="paramname"><em>valScale</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueBaseType2</a></td>          <td class="paramname"><span class="paramname"><em>valAdd</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a24faaf13496ca9aafbf73796d29e6a9b" name="a24faaf13496ca9aafbf73796d29e6a9b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a24faaf13496ca9aafbf73796d29e6a9b">&#9670;&#160;</a></span>setCommunicationPrecision()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::setCommunicationPrecision </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe_1_1utils_1_1mpi.html#a0210bc35f26587376caf48af1eeb137a">utils::mpi::communicationPrecision</a></td>          <td class="paramname"><span class="paramname"><em>commPrecision</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a00bc8e3854065e263e3a6551310088fc" name="a00bc8e3854065e263e3a6551310088fc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a00bc8e3854065e263e3a6551310088fc">&#9670;&#160;</a></span>setValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::setValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>val</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Set all entries of the MultiVector to a given value. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">val</td><td>The value to which the entries are to be set </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ac32ddffd17246347c688558d7cd48800" name="ac32ddffd17246347c688558d7cd48800"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac32ddffd17246347c688558d7cd48800">&#9670;&#160;</a></span>swap()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::swap </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>pointer swap </p>
+
+</div>
+</div>
+<a id="ab399344072370e4a44f9f10d3ad86078" name="ab399344072370e4a44f9f10d3ad86078"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab399344072370e4a44f9f10d3ad86078">&#9670;&#160;</a></span>updateGhostValues()</h2>
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::updateGhostValues </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>communicationChannel</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span></td><td>)</td>
+          <td></td>
+        </tr>
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+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a15b81174350826d4fb17daa2d647b283" name="a15b81174350826d4fb17daa2d647b283"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a15b81174350826d4fb17daa2d647b283">&#9670;&#160;</a></span>updateGhostValuesBegin()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::updateGhostValuesBegin </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>communicationChannel</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab4f724ffa1de3a529952337d29b52a4c" name="ab4f724ffa1de3a529952337d29b52a4c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab4f724ffa1de3a529952337d29b52a4c">&#9670;&#160;</a></span>updateGhostValuesEnd()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::updateGhostValuesEnd </td>
+          <td>(</td>
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+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="aa3f9c23298e7d13556da4a32de9c0def" name="aa3f9c23298e7d13556da4a32de9c0def"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa3f9c23298e7d13556da4a32de9c0def">&#9670;&#160;</a></span>zeroOutGhosts()</h2>
+
+<div class="memitem">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::zeroOutGhosts </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a426be4dbcedf0f7d910459c99ea8cc6f" name="a426be4dbcedf0f7d910459c99ea8cc6f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a426be4dbcedf0f7d910459c99ea8cc6f">&#9670;&#160;</a></span>d_ghostSize</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
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+<table class="mlabels">
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
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+<a id="ad492e621daee826eb4a2958007784461" name="ad492e621daee826eb4a2958007784461"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad492e621daee826eb4a2958007784461">&#9670;&#160;</a></span>d_globalSize</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_globalSize</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a570b3bc1a9aebb0ef254f921f86e7c75" name="a570b3bc1a9aebb0ef254f921f86e7c75"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a570b3bc1a9aebb0ef254f921f86e7c75">&#9670;&#160;</a></span>d_locallyOwnedSize</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_locallyOwnedSize</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6afa6ecf193e5843a5aa6b1ee00b1d08" name="a6afa6ecf193e5843a5aa6b1ee00b1d08"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6afa6ecf193e5843a5aa6b1ee00b1d08">&#9670;&#160;</a></span>d_localSize</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_localSize</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a545b7608701e51a9266e7931f3e7f171" name="a545b7608701e51a9266e7931f3e7f171"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a545b7608701e51a9266e7931f3e7f171">&#9670;&#160;</a></span>d_mpiCommunicatorP2P</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1768b1bc69805c7678e18e3ab083af6e" name="a1768b1bc69805c7678e18e3ab083af6e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1768b1bc69805c7678e18e3ab083af6e">&#9670;&#160;</a></span>d_mpiPatternP2P</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt; &gt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_mpiPatternP2P</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a30c65fafd196ca11edc0e51e37b1a963">&#9670;&#160;</a></span>d_numVectors</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numVectors</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+<a id="a522b067c042c33b939ea343d7c33c722" name="a522b067c042c33b939ea343d7c33c722"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a522b067c042c33b939ea343d7c33c722">&#9670;&#160;</a></span>d_storage</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::unique_ptr&lt;<a class="el" href="#ae010c684c6667ef6ffa3db74b6413fef">Storage</a>&gt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_storage</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_multi_vector_8h_source.html">MultiVector.h</a></li>
+</ul>
+</div><!-- contents -->
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1linear_solver.html">linearSolver</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::linearSolver Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1linear_solver.html">dftfe::linearSolver</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1linear_solver.html#a33487090706c6ea4df5b550843aa608d">linearSolver</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1linear_solver.html">dftfe::linearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1linear_solver.html#a1408df7f509ce8bdd7dad94ff19b6050">solve</a>(dealiiLinearSolverProblem &amp;problem, const double relTolerance, const unsigned int maxNumberIterations, const int debugLevel=0, bool distributeFlag=true)=0</td><td class="entry"><a class="el" href="classdftfe_1_1linear_solver.html">dftfe::linearSolver</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+</table></div><!-- contents -->
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+<title>DFT-FE: dftfe::linearSolver Class Reference</title>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1linear_solver.html">linearSolver</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="classdftfe_1_1linear_solver-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::linearSolver Class Reference<span class="mlabels"><span class="mlabel">abstract</span></span></div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Abstract linear solver base class.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="linear_solver_8h_source.html">linearSolver.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::linearSolver:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1linear_solver.png" usemap="#dftfe::linearSolver_map" alt=""/>
+  <map id="dftfe::linearSolver_map" name="dftfe::linearSolver_map">
+<area href="classdftfe_1_1dealii_linear_solver.html" title="dealii linear solver class wrapper" alt="dftfe::dealiiLinearSolver" shape="rect" coords="0,56,146,80"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a33487090706c6ea4df5b550843aa608d" id="r_a33487090706c6ea4df5b550843aa608d"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a33487090706c6ea4df5b550843aa608d">linearSolver</a> ()</td></tr>
+<tr class="memdesc:a33487090706c6ea4df5b550843aa608d"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a33487090706c6ea4df5b550843aa608d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1408df7f509ce8bdd7dad94ff19b6050" id="r_a1408df7f509ce8bdd7dad94ff19b6050"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1408df7f509ce8bdd7dad94ff19b6050">solve</a> (<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">relTolerance</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>=0, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">distributeFlag</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>)=0</td></tr>
+<tr class="memdesc:a1408df7f509ce8bdd7dad94ff19b6050"><td class="mdescLeft">&#160;</td><td class="mdescRight">Solve linear system, A*x=Rhs.  <br /></td></tr>
+<tr class="separator:a1408df7f509ce8bdd7dad94ff19b6050"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Abstract linear solver base class. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a33487090706c6ea4df5b550843aa608d" name="a33487090706c6ea4df5b550843aa608d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a33487090706c6ea4df5b550843aa608d">&#9670;&#160;</a></span>linearSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::linearSolver::linearSolver </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a1408df7f509ce8bdd7dad94ff19b6050" name="a1408df7f509ce8bdd7dad94ff19b6050"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1408df7f509ce8bdd7dad94ff19b6050">&#9670;&#160;</a></span>solve()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearSolver::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>relTolerance</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>maxNumberIterations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>debugLevel</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>distributeFlag</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Solve linear system, A*x=Rhs. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">problem</td><td>linearSolverProblem object (functor) to compute Rhs and A*x, and preconditioning </td></tr>
+    <tr><td class="paramname">relTolerance</td><td>Tolerance (relative) required for convergence. </td></tr>
+    <tr><td class="paramname">maxNumberIterations</td><td>Maximum number of iterations. </td></tr>
+    <tr><td class="paramname">debugLevel</td><td>Debug output level: 0 - no debug output 1 - limited debug output 2 - all debug output. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1dealii_linear_solver.html#afeb3a3fd987a6c8dbfd070511edc11a5">dftfe::dealiiLinearSolver</a>.</p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="linear_solver_8h_source.html">linearSolver.h</a></li>
+</ul>
+</div><!-- contents -->
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">meshMovementAffineTransform</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::meshMovementAffineTransform Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">dftfe::meshMovementAffineTransform</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#a3bee91967e0e4f6fae3676c83d583b66">computeIncrement</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">dftfe::meshMovementAffineTransform</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a09af6643c39bca76a6b71ec283468e06">d_constraintsMoveMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#a875175e0b9e6d330bb03b8d7c0a2ea37">d_deformationGradient</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">dftfe::meshMovementAffineTransform</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#acc884bb850def34135deeb7b73783c33">d_dftParams</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a7741e2b93dd558e3aa8fa9d0ec98c316">d_dofHandlerMoveMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a030936e48e58a28aad31b767db80b0ac">d_domainBoundingVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a0b26796ff4b8c0273f9e7031a3193b54">d_incrementalDisplacement</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a875c0410f0da9f9b9aa7ce14ef21653d">d_isParallelMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a43df4250323f8df5949c6b5aa0368d5c">d_locally_owned_dofs</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a1f6612ccd78e8842b414b05305be919b">d_locally_relevant_dofs</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#abb7a0c9acce31edcbdf43c4df9c613c7">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a49552db7090bead1d950d34bcb953c14">d_periodicity_vector</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#aa183e127ce47363636936816aa2cb6f5">d_triaPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#aff22b153ada325f840842c47f5e8da4f">d_triaPtrSerial</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a0df44499e64912ea65685803512874d4">FEMoveMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a601dbcee450a5780fc95fd0aa1b858c5">finalizeIncrementField</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a2e907489e90ae799d57c97b278da1207">findClosestVerticesToDestinationPoints</a>(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;destinationPoints, std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;closestTriaVertexToDestPointsLocation, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;dispClosestTriaVerticesToDestPoints)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a40257c449540ad14736c736c1eb1e27a">init</a>(dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulation, dealii::Triangulation&lt; 3, 3 &gt; &amp;serialTriangulation, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a68ff885f785f2f2cae50f6771024c843">initIncrementField</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a1331833cc5f77c2ef8b4ae84a1e74f16">initMoved</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#aa82504dd00a1727527eb8487bee90d70">meshMovementAffineTransform</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">dftfe::meshMovementAffineTransform</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a11a93ca35ca3de8b60db373cf0cf2501">meshMovementClass</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a3f6575159e4616a7cc1c9bfaf14d521d">movedMeshCheck</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#af5389b0b653a2aa2204f32129f8b9bde">moveMesh</a>(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements, const double controllingParameter, const bool moveSubdivided=false)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">dftfe::meshMovementAffineTransform</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a46ffb5b9220045f23513f1ef7d4e7d98">moveSubdividedMesh</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a0138597e94e587818185cb216a152f61">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a40e9d0087d0e8cf67c6d792c7677f31c">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a3656cf4f689d2025fd4c5dbc8da87a7e">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#a6385bbaa67561110576ecf617d59a05d">transform</a>(const dealii::Tensor&lt; 2, 3, double &gt; &amp;deformationGradient)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">dftfe::meshMovementAffineTransform</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a392861a690db2ee6bf4e35163f8a9593">updateTriangulationVertices</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a7b3820b3fbf12ddc1a497557c9a2a789">~meshMovementClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
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+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1mesh_movement_affine_transform-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::meshMovementAffineTransform Class Reference</div></div>
+</div><!--header-->
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+
+<p>Class to update triangulation under affine transformation.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="mesh_movement_affine_transform_8h_source.html">meshMovementAffineTransform.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::meshMovementAffineTransform:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1mesh_movement_affine_transform.png" usemap="#dftfe::meshMovementAffineTransform_map" alt=""/>
+  <map id="dftfe::meshMovementAffineTransform_map" name="dftfe::meshMovementAffineTransform_map">
+<area href="classdftfe_1_1mesh_movement_class.html" title="Base class to move triangulation vertices." alt="dftfe::meshMovementClass" shape="rect" coords="0,0,221,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:aa82504dd00a1727527eb8487bee90d70" id="r_aa82504dd00a1727527eb8487bee90d70"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa82504dd00a1727527eb8487bee90d70">meshMovementAffineTransform</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:aa82504dd00a1727527eb8487bee90d70"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:aa82504dd00a1727527eb8487bee90d70"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6385bbaa67561110576ecf617d59a05d" id="r_a6385bbaa67561110576ecf617d59a05d"><td class="memItemLeft" align="right" valign="top">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6385bbaa67561110576ecf617d59a05d">transform</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">deformationGradient</a>)</td></tr>
+<tr class="memdesc:a6385bbaa67561110576ecf617d59a05d"><td class="mdescLeft">&#160;</td><td class="mdescRight">Performs affine transformation of the triangulation.  <br /></td></tr>
+<tr class="separator:a6385bbaa67561110576ecf617d59a05d"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Class to update triangulation under affine transformation. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="aa82504dd00a1727527eb8487bee90d70" name="aa82504dd00a1727527eb8487bee90d70"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa82504dd00a1727527eb8487bee90d70">&#9670;&#160;</a></span>meshMovementAffineTransform()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::meshMovementAffineTransform::meshMovementAffineTransform </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramname">mpi_comm_domain</td><td>mpi communicator domain decomposition </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a3bee91967e0e4f6fae3676c83d583b66" name="a3bee91967e0e4f6fae3676c83d583b66"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3bee91967e0e4f6fae3676c83d583b66">&#9670;&#160;</a></span>computeIncrement()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementAffineTransform::computeIncrement </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>internal function which computes the nodal increment field in the local processor </p>
+
+</div>
+</div>
+<a id="af5389b0b653a2aa2204f32129f8b9bde" name="af5389b0b653a2aa2204f32129f8b9bde"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af5389b0b653a2aa2204f32129f8b9bde">&#9670;&#160;</a></span>moveMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::meshMovementAffineTransform::moveMesh </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointDisplacements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>controllingParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>moveSubdivided</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Not implemented, just present to override the pure virtual from base class </p>
+
+</div>
+</div>
+<a id="a6385bbaa67561110576ecf617d59a05d" name="a6385bbaa67561110576ecf617d59a05d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6385bbaa67561110576ecf617d59a05d">&#9670;&#160;</a></span>transform()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::meshMovementAffineTransform::transform </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>deformationGradient</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Performs affine transformation of the triangulation. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">deformationGradient</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>std::pair&lt;bool,double&gt; mesh quality metrics pair(bool for is negative jacobian, maximum jacobian ratio) </dd></dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a875175e0b9e6d330bb03b8d7c0a2ea37" name="a875175e0b9e6d330bb03b8d7c0a2ea37"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a875175e0b9e6d330bb03b8d7c0a2ea37">&#9670;&#160;</a></span>d_deformationGradient</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname">dealii::Tensor&lt;2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::meshMovementAffineTransform::d_deformationGradient</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for the deformation gradient to be applied to the triangulation </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="mesh_movement_affine_transform_8h_source.html">meshMovementAffineTransform.h</a></li>
+</ul>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1mesh_movement_class.html">meshMovementClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::meshMovementClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a09af6643c39bca76a6b71ec283468e06">d_constraintsMoveMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#acc884bb850def34135deeb7b73783c33">d_dftParams</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a7741e2b93dd558e3aa8fa9d0ec98c316">d_dofHandlerMoveMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a030936e48e58a28aad31b767db80b0ac">d_domainBoundingVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a0b26796ff4b8c0273f9e7031a3193b54">d_incrementalDisplacement</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a875c0410f0da9f9b9aa7ce14ef21653d">d_isParallelMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a43df4250323f8df5949c6b5aa0368d5c">d_locally_owned_dofs</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a1f6612ccd78e8842b414b05305be919b">d_locally_relevant_dofs</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#abb7a0c9acce31edcbdf43c4df9c613c7">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a49552db7090bead1d950d34bcb953c14">d_periodicity_vector</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#aa183e127ce47363636936816aa2cb6f5">d_triaPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#aff22b153ada325f840842c47f5e8da4f">d_triaPtrSerial</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a0df44499e64912ea65685803512874d4">FEMoveMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a601dbcee450a5780fc95fd0aa1b858c5">finalizeIncrementField</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a2e907489e90ae799d57c97b278da1207">findClosestVerticesToDestinationPoints</a>(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;destinationPoints, std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;closestTriaVertexToDestPointsLocation, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;dispClosestTriaVerticesToDestPoints)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a40257c449540ad14736c736c1eb1e27a">init</a>(dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulation, dealii::Triangulation&lt; 3, 3 &gt; &amp;serialTriangulation, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a68ff885f785f2f2cae50f6771024c843">initIncrementField</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a1331833cc5f77c2ef8b4ae84a1e74f16">initMoved</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a11a93ca35ca3de8b60db373cf0cf2501">meshMovementClass</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a3f6575159e4616a7cc1c9bfaf14d521d">movedMeshCheck</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a46ffb5b9220045f23513f1ef7d4e7d98">moveSubdividedMesh</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a0138597e94e587818185cb216a152f61">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a40e9d0087d0e8cf67c6d792c7677f31c">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a3656cf4f689d2025fd4c5dbc8da87a7e">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a392861a690db2ee6bf4e35163f8a9593">updateTriangulationVertices</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a7b3820b3fbf12ddc1a497557c9a2a789">~meshMovementClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1mesh_movement_class.html">meshMovementClass</a></li>  </ul>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pro-methods">Protected Member Functions</a> &#124;
+<a href="#pro-attribs">Protected Attributes</a> &#124;
+<a href="classdftfe_1_1mesh_movement_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::meshMovementClass Class Reference</div></div>
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+<div class="contents">
+
+<p>Base class to move triangulation vertices.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="mesh_movement_8h_source.html">meshMovement.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::meshMovementClass:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1mesh_movement_class.png" usemap="#dftfe::meshMovementClass_map" alt=""/>
+  <map id="dftfe::meshMovementClass_map" name="dftfe::meshMovementClass_map">
+<area href="classdftfe_1_1mesh_movement_affine_transform.html" title="Class to update triangulation under affine transformation." alt="dftfe::meshMovementAffineTransform" shape="rect" coords="0,56,221,80"/>
+<area href="classdftfe_1_1mesh_movement_gaussian_class.html" title="Class to move triangulation nodes using Gaussian functions attached to control points." alt="dftfe::meshMovementGaussianClass" shape="rect" coords="231,56,452,80"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a11a93ca35ca3de8b60db373cf0cf2501" id="r_a11a93ca35ca3de8b60db373cf0cf2501"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a11a93ca35ca3de8b60db373cf0cf2501">meshMovementClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a11a93ca35ca3de8b60db373cf0cf2501"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a11a93ca35ca3de8b60db373cf0cf2501"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7b3820b3fbf12ddc1a497557c9a2a789" id="r_a7b3820b3fbf12ddc1a497557c9a2a789"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7b3820b3fbf12ddc1a497557c9a2a789">~meshMovementClass</a> ()</td></tr>
+<tr class="separator:a7b3820b3fbf12ddc1a497557c9a2a789"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a40257c449540ad14736c736c1eb1e27a" id="r_a40257c449540ad14736c736c1eb1e27a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a40257c449540ad14736c736c1eb1e27a">init</a> (dealii::Triangulation&lt; 3, 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>, dealii::Triangulation&lt; 3, 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">serialTriangulation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>)</td></tr>
+<tr class="memdesc:a40257c449540ad14736c736c1eb1e27a"><td class="mdescLeft">&#160;</td><td class="mdescRight">Initializes the required data-structures for a given triangulation.  <br /></td></tr>
+<tr class="separator:a40257c449540ad14736c736c1eb1e27a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1331833cc5f77c2ef8b4ae84a1e74f16" id="r_a1331833cc5f77c2ef8b4ae84a1e74f16"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1331833cc5f77c2ef8b4ae84a1e74f16">initMoved</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>)</td></tr>
+<tr class="memdesc:a1331833cc5f77c2ef8b4ae84a1e74f16"><td class="mdescLeft">&#160;</td><td class="mdescRight">Re-initializes the required data-structures for a given triangulation.  <br /></td></tr>
+<tr class="separator:a1331833cc5f77c2ef8b4ae84a1e74f16"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a2e907489e90ae799d57c97b278da1207"><td class="mdescLeft">&#160;</td><td class="mdescRight">Finds the closest triangulation vertices to a given vector of position coordinates.  <br /></td></tr>
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+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Base class to move triangulation vertices. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a11a93ca35ca3de8b60db373cf0cf2501" name="a11a93ca35ca3de8b60db373cf0cf2501"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a11a93ca35ca3de8b60db373cf0cf2501">&#9670;&#160;</a></span>meshMovementClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::meshMovementClass::meshMovementClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpi_comm_parent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpi_comm_domain</td><td>mpi communicator for domain decomposition </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a7b3820b3fbf12ddc1a497557c9a2a789" name="a7b3820b3fbf12ddc1a497557c9a2a789"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7b3820b3fbf12ddc1a497557c9a2a789">&#9670;&#160;</a></span>~meshMovementClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> dftfe::meshMovementClass::~meshMovementClass </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a601dbcee450a5780fc95fd0aa1b858c5" name="a601dbcee450a5780fc95fd0aa1b858c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a601dbcee450a5780fc95fd0aa1b858c5">&#9670;&#160;</a></span>finalizeIncrementField()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementClass::finalizeIncrementField </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Takes care of communicating the movement of triangulation vertices on processor boundaries, and also takes care of hanging nodes and periodic constraints </p>
+
+</div>
+</div>
+<a id="a2e907489e90ae799d57c97b278da1207" name="a2e907489e90ae799d57c97b278da1207"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2e907489e90ae799d57c97b278da1207">&#9670;&#160;</a></span>findClosestVerticesToDestinationPoints()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementClass::findClosestVerticesToDestinationPoints </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>destinationPoints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>closestTriaVertexToDestPointsLocation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dispClosestTriaVerticesToDestPoints</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Finds the closest triangulation vertices to a given vector of position coordinates. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">destinationPoints</td><td>vector of points in cartesian coordinates (origin at center of the domain) to which closest triangulation vertices are desired. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">closestTriaVertexToDestPointsLocation</td><td>vector of positions of the closest triangulation v vertices. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">dispClosestTriaVerticesToDestPoints</td><td>vector of displacements of the destinationPoints from the closest triangulation vertices. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a40257c449540ad14736c736c1eb1e27a" name="a40257c449540ad14736c736c1eb1e27a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a40257c449540ad14736c736c1eb1e27a">&#9670;&#160;</a></span>init()</h2>
+
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementClass::init </td>
+          <td>(</td>
+          <td class="paramtype">dealii::Triangulation&lt; 3, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>triangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::Triangulation&lt; 3, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>serialTriangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>domainBoundingVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Initializes the required data-structures for a given triangulation. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">triangulation</td><td>triangulation object whose nodes are to be moved </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">serial</td><td>triangulation to create constraints from serial dofHandler (temporary fix) </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">domainBoundingVectors</td><td>domain vectors of the domain corresponding to the triangulation object. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a68ff885f785f2f2cae50f6771024c843" name="a68ff885f785f2f2cae50f6771024c843"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a68ff885f785f2f2cae50f6771024c843">&#9670;&#160;</a></span>initIncrementField()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementClass::initIncrementField </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Initializes the parallel layout of d_incrementalDisplacementParallel. </p>
+
+</div>
+</div>
+<a id="a1331833cc5f77c2ef8b4ae84a1e74f16" name="a1331833cc5f77c2ef8b4ae84a1e74f16"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1331833cc5f77c2ef8b4ae84a1e74f16">&#9670;&#160;</a></span>initMoved()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementClass::initMoved </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>domainBoundingVectors</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Re-initializes the required data-structures for a given triangulation. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">domainBoundingVectors</td><td>current domain vectors of the domain corresponding to the triangulation object. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a3f6575159e4616a7cc1c9bfaf14d521d" name="a3f6575159e4616a7cc1c9bfaf14d521d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3f6575159e4616a7cc1c9bfaf14d521d">&#9670;&#160;</a></span>movedMeshCheck()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::meshMovementClass::movedMeshCheck </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Performs periodic matching sanity check and returns the pair&lt;if negative jacobian, maximum inverse jacobian magnitude&gt; </p>
+
+</div>
+</div>
+<a id="a46ffb5b9220045f23513f1ef7d4e7d98" name="a46ffb5b9220045f23513f1ef7d4e7d98"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a46ffb5b9220045f23513f1ef7d4e7d98">&#9670;&#160;</a></span>moveSubdividedMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementClass::moveSubdividedMesh </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Function which moves subdivided mesh. </p>
+
+</div>
+</div>
+<a id="a392861a690db2ee6bf4e35163f8a9593" name="a392861a690db2ee6bf4e35163f8a9593"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a392861a690db2ee6bf4e35163f8a9593">&#9670;&#160;</a></span>updateTriangulationVertices()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementClass::updateTriangulationVertices </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Function which updates the locally relevant triangulation vertices. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a09af6643c39bca76a6b71ec283468e06" name="a09af6643c39bca76a6b71ec283468e06"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a09af6643c39bca76a6b71ec283468e06">&#9670;&#160;</a></span>d_constraintsMoveMesh</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::meshMovementClass::d_constraintsMoveMesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acc884bb850def34135deeb7b73783c33" name="acc884bb850def34135deeb7b73783c33"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acc884bb850def34135deeb7b73783c33">&#9670;&#160;</a></span>d_dftParams</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a>&amp; dftfe::meshMovementClass::d_dftParams</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7741e2b93dd558e3aa8fa9d0ec98c316" name="a7741e2b93dd558e3aa8fa9d0ec98c316"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7741e2b93dd558e3aa8fa9d0ec98c316">&#9670;&#160;</a></span>d_dofHandlerMoveMesh</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::DoFHandler&lt;3&gt; dftfe::meshMovementClass::d_dofHandlerMoveMesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a030936e48e58a28aad31b767db80b0ac" name="a030936e48e58a28aad31b767db80b0ac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a030936e48e58a28aad31b767db80b0ac">&#9670;&#160;</a></span>d_domainBoundingVectors</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; dftfe::meshMovementClass::d_domainBoundingVectors</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0b26796ff4b8c0273f9e7031a3193b54" name="a0b26796ff4b8c0273f9e7031a3193b54"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0b26796ff4b8c0273f9e7031a3193b54">&#9670;&#160;</a></span>d_incrementalDisplacement</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::meshMovementClass::d_incrementalDisplacement</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>vector of displacements of the triangulation vertices </p>
+
+</div>
+</div>
+<a id="a875c0410f0da9f9b9aa7ce14ef21653d" name="a875c0410f0da9f9b9aa7ce14ef21653d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a875c0410f0da9f9b9aa7ce14ef21653d">&#9670;&#160;</a></span>d_isParallelMesh</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::meshMovementClass::d_isParallelMesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a43df4250323f8df5949c6b5aa0368d5c" name="a43df4250323f8df5949c6b5aa0368d5c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a43df4250323f8df5949c6b5aa0368d5c">&#9670;&#160;</a></span>d_locally_owned_dofs</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet dftfe::meshMovementClass::d_locally_owned_dofs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1f6612ccd78e8842b414b05305be919b" name="a1f6612ccd78e8842b414b05305be919b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1f6612ccd78e8842b414b05305be919b">&#9670;&#160;</a></span>d_locally_relevant_dofs</h2>
+
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+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::IndexSet dftfe::meshMovementClass::d_locally_relevant_dofs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#abb7a0c9acce31edcbdf43c4df9c613c7">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
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+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::meshMovementClass::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a49552db7090bead1d950d34bcb953c14" name="a49552db7090bead1d950d34bcb953c14"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a49552db7090bead1d950d34bcb953c14">&#9670;&#160;</a></span>d_periodicity_vector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::GridTools::PeriodicFacePair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> dealii::DoFHandler&lt;3&gt;::cell_iterator&gt; &gt; dftfe::meshMovementClass::d_periodicity_vector</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa183e127ce47363636936816aa2cb6f5" name="aa183e127ce47363636936816aa2cb6f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa183e127ce47363636936816aa2cb6f5">&#9670;&#160;</a></span>d_triaPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::parallel::distributed::Triangulation&lt;3&gt;* dftfe::meshMovementClass::d_triaPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aff22b153ada325f840842c47f5e8da4f" name="aff22b153ada325f840842c47f5e8da4f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aff22b153ada325f840842c47f5e8da4f">&#9670;&#160;</a></span>d_triaPtrSerial</h2>
+
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+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Triangulation&lt;3, 3&gt;* dftfe::meshMovementClass::d_triaPtrSerial</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0df44499e64912ea65685803512874d4" name="a0df44499e64912ea65685803512874d4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0df44499e64912ea65685803512874d4">&#9670;&#160;</a></span>FEMoveMesh</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::FESystem&lt;3&gt; dftfe::meshMovementClass::FEMoveMesh</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0138597e94e587818185cb216a152f61" name="a0138597e94e587818185cb216a152f61"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0138597e94e587818185cb216a152f61">&#9670;&#160;</a></span>mpi_communicator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::meshMovementClass::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a40e9d0087d0e8cf67c6d792c7677f31c" name="a40e9d0087d0e8cf67c6d792c7677f31c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a40e9d0087d0e8cf67c6d792c7677f31c">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream dftfe::meshMovementClass::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
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+
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+<a id="a3656cf4f689d2025fd4c5dbc8da87a7e" name="a3656cf4f689d2025fd4c5dbc8da87a7e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3656cf4f689d2025fd4c5dbc8da87a7e">&#9670;&#160;</a></span>this_mpi_process</h2>
+
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::meshMovementClass::this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="mesh_movement_8h_source.html">meshMovement.h</a></li>
+</ul>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">meshMovementGaussianClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::meshMovementGaussianClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">dftfe::meshMovementGaussianClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#ae3bdfb1d098b810a802f8cb9931c3a25">computeIncrement</a>(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements, const std::vector&lt; double &gt; &amp;gaussianWidthParameter, const std::vector&lt; double &gt; &amp;flatTopWidthParameter)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">dftfe::meshMovementGaussianClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#ab9a2bcda8b4c09c32454323277b379a6">computeIncrementTwoStep</a>(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations1, const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations2, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements1, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements2, const std::vector&lt; double &gt; &amp;gaussianWidthParameter1, const std::vector&lt; double &gt; &amp;gaussianWidthParameter2, const std::vector&lt; double &gt; &amp;flatTopWidthParameter)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">dftfe::meshMovementGaussianClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a09af6643c39bca76a6b71ec283468e06">d_constraintsMoveMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#acc884bb850def34135deeb7b73783c33">d_dftParams</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a7741e2b93dd558e3aa8fa9d0ec98c316">d_dofHandlerMoveMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a030936e48e58a28aad31b767db80b0ac">d_domainBoundingVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a0b26796ff4b8c0273f9e7031a3193b54">d_incrementalDisplacement</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a875c0410f0da9f9b9aa7ce14ef21653d">d_isParallelMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a43df4250323f8df5949c6b5aa0368d5c">d_locally_owned_dofs</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a1f6612ccd78e8842b414b05305be919b">d_locally_relevant_dofs</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#abb7a0c9acce31edcbdf43c4df9c613c7">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a49552db7090bead1d950d34bcb953c14">d_periodicity_vector</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#aa183e127ce47363636936816aa2cb6f5">d_triaPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#aff22b153ada325f840842c47f5e8da4f">d_triaPtrSerial</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a0df44499e64912ea65685803512874d4">FEMoveMesh</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a601dbcee450a5780fc95fd0aa1b858c5">finalizeIncrementField</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a2e907489e90ae799d57c97b278da1207">findClosestVerticesToDestinationPoints</a>(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;destinationPoints, std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;closestTriaVertexToDestPointsLocation, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;dispClosestTriaVerticesToDestPoints)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a40257c449540ad14736c736c1eb1e27a">init</a>(dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulation, dealii::Triangulation&lt; 3, 3 &gt; &amp;serialTriangulation, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a68ff885f785f2f2cae50f6771024c843">initIncrementField</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a1331833cc5f77c2ef8b4ae84a1e74f16">initMoved</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a11a93ca35ca3de8b60db373cf0cf2501">meshMovementClass</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#ad87c0589fd2775b847d33f97bdb65914">meshMovementGaussianClass</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domaim, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">dftfe::meshMovementGaussianClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a3f6575159e4616a7cc1c9bfaf14d521d">movedMeshCheck</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#a01f8043c0910aa892d4c003fea0b1fd8">moveMesh</a>(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements, const std::vector&lt; double &gt; &amp;gaussianWidthParameter, const std::vector&lt; double &gt; &amp;flatTopWidthParameter, const bool moveSubdivided=false)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">dftfe::meshMovementGaussianClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#a2457759f5a0c300cc4b25e025e2dc032">moveMeshTwoLevelElectro</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">dftfe::meshMovementGaussianClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#a10a91c70be4057aeaf005574b273daaa">moveMeshTwoStep</a>(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations1, const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations2, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements1, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements2, const std::vector&lt; double &gt; &amp;controllingParameter1, const std::vector&lt; double &gt; &amp;controllingParameter2, const std::vector&lt; double &gt; &amp;flatTopWidthParameter, const bool moveSubdivided=false)</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">dftfe::meshMovementGaussianClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a46ffb5b9220045f23513f1ef7d4e7d98">moveSubdividedMesh</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a0138597e94e587818185cb216a152f61">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a40e9d0087d0e8cf67c6d792c7677f31c">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a3656cf4f689d2025fd4c5dbc8da87a7e">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a392861a690db2ee6bf4e35163f8a9593">updateTriangulationVertices</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a7b3820b3fbf12ddc1a497557c9a2a789">~meshMovementClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">meshMovementGaussianClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="classdftfe_1_1mesh_movement_gaussian_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::meshMovementGaussianClass Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Class to move triangulation nodes using Gaussian functions attached to control points.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="mesh_movement_gaussian_8h_source.html">meshMovementGaussian.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::meshMovementGaussianClass:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1mesh_movement_gaussian_class.png" usemap="#dftfe::meshMovementGaussianClass_map" alt=""/>
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+<area href="classdftfe_1_1mesh_movement_class.html" title="Base class to move triangulation vertices." alt="dftfe::meshMovementClass" shape="rect" coords="0,0,213,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ad87c0589fd2775b847d33f97bdb65914" id="r_ad87c0589fd2775b847d33f97bdb65914"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad87c0589fd2775b847d33f97bdb65914">meshMovementGaussianClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domaim</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:ad87c0589fd2775b847d33f97bdb65914"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:ad87c0589fd2775b847d33f97bdb65914"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a01f8043c0910aa892d4c003fea0b1fd8" id="r_a01f8043c0910aa892d4c003fea0b1fd8"><td class="memItemLeft" align="right" valign="top">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a01f8043c0910aa892d4c003fea0b1fd8">moveMesh</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">controlPointLocations</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">controlPointDisplacements</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gaussianWidthParameter</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">flatTopWidthParameter</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">moveSubdivided</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:a01f8043c0910aa892d4c003fea0b1fd8"><td class="mdescLeft">&#160;</td><td class="mdescRight">Moves the triangulation corresponding to Gaussians attached to control points.  <br /></td></tr>
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+<tr class="memitem:a10a91c70be4057aeaf005574b273daaa" id="r_a10a91c70be4057aeaf005574b273daaa"><td class="memItemLeft" align="right" valign="top">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a10a91c70be4057aeaf005574b273daaa">moveMeshTwoStep</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">controlPointLocations1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">controlPointLocations2</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">controlPointDisplacements1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">controlPointDisplacements2</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">controllingParameter1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">controllingParameter2</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">flatTopWidthParameter</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">moveSubdivided</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="separator:a10a91c70be4057aeaf005574b273daaa"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a2457759f5a0c300cc4b25e025e2dc032"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="inherit_header pub_methods_classdftfe_1_1mesh_movement_class"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_methods_classdftfe_1_1mesh_movement_class')"><img src="closed.png" alt="-"/>&#160;Public Member Functions inherited from <a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td></tr>
+<tr class="memitem:a11a93ca35ca3de8b60db373cf0cf2501 inherit pub_methods_classdftfe_1_1mesh_movement_class" id="r_a11a93ca35ca3de8b60db373cf0cf2501"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a11a93ca35ca3de8b60db373cf0cf2501">meshMovementClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a11a93ca35ca3de8b60db373cf0cf2501 inherit pub_methods_classdftfe_1_1mesh_movement_class"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a11a93ca35ca3de8b60db373cf0cf2501 inherit pub_methods_classdftfe_1_1mesh_movement_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7b3820b3fbf12ddc1a497557c9a2a789 inherit pub_methods_classdftfe_1_1mesh_movement_class" id="r_a7b3820b3fbf12ddc1a497557c9a2a789"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a7b3820b3fbf12ddc1a497557c9a2a789">~meshMovementClass</a> ()</td></tr>
+<tr class="separator:a7b3820b3fbf12ddc1a497557c9a2a789 inherit pub_methods_classdftfe_1_1mesh_movement_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a40257c449540ad14736c736c1eb1e27a inherit pub_methods_classdftfe_1_1mesh_movement_class" id="r_a40257c449540ad14736c736c1eb1e27a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a40257c449540ad14736c736c1eb1e27a">init</a> (dealii::Triangulation&lt; 3, 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>, dealii::Triangulation&lt; 3, 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">serialTriangulation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>)</td></tr>
+<tr class="memdesc:a40257c449540ad14736c736c1eb1e27a inherit pub_methods_classdftfe_1_1mesh_movement_class"><td class="mdescLeft">&#160;</td><td class="mdescRight">Initializes the required data-structures for a given triangulation.  <br /></td></tr>
+<tr class="separator:a40257c449540ad14736c736c1eb1e27a inherit pub_methods_classdftfe_1_1mesh_movement_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1331833cc5f77c2ef8b4ae84a1e74f16 inherit pub_methods_classdftfe_1_1mesh_movement_class" id="r_a1331833cc5f77c2ef8b4ae84a1e74f16"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1mesh_movement_class.html#a1331833cc5f77c2ef8b4ae84a1e74f16">initMoved</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>)</td></tr>
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+<tr class="memdesc:a2e907489e90ae799d57c97b278da1207 inherit pub_methods_classdftfe_1_1mesh_movement_class"><td class="mdescLeft">&#160;</td><td class="mdescRight">Finds the closest triangulation vertices to a given vector of position coordinates.  <br /></td></tr>
+<tr class="separator:a2e907489e90ae799d57c97b278da1207 inherit pub_methods_classdftfe_1_1mesh_movement_class"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Class to move triangulation nodes using Gaussian functions attached to control points. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ad87c0589fd2775b847d33f97bdb65914" name="ad87c0589fd2775b847d33f97bdb65914"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad87c0589fd2775b847d33f97bdb65914">&#9670;&#160;</a></span>meshMovementGaussianClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::meshMovementGaussianClass::meshMovementGaussianClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domaim</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramname">mpi_comm_domain</td><td>mpi communicator for domain decomposition </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="ae3bdfb1d098b810a802f8cb9931c3a25" name="ae3bdfb1d098b810a802f8cb9931c3a25"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae3bdfb1d098b810a802f8cb9931c3a25">&#9670;&#160;</a></span>computeIncrement()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementGaussianClass::computeIncrement </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointDisplacements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gaussianWidthParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flatTopWidthParameter</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>internal function which computes the nodal increment field in the local processor </p>
+
+</div>
+</div>
+<a id="ab9a2bcda8b4c09c32454323277b379a6" name="ab9a2bcda8b4c09c32454323277b379a6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab9a2bcda8b4c09c32454323277b379a6">&#9670;&#160;</a></span>computeIncrementTwoStep()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementGaussianClass::computeIncrementTwoStep </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointLocations1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointLocations2</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointDisplacements1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointDisplacements2</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gaussianWidthParameter1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gaussianWidthParameter2</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flatTopWidthParameter</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a01f8043c0910aa892d4c003fea0b1fd8" name="a01f8043c0910aa892d4c003fea0b1fd8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a01f8043c0910aa892d4c003fea0b1fd8">&#9670;&#160;</a></span>moveMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::meshMovementGaussianClass::moveMesh </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointDisplacements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gaussianWidthParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flatTopWidthParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>moveSubdivided</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Moves the triangulation corresponding to Gaussians attached to control points. </p>
+<p>This functions takes into account the hanging node and periodic constraints when computing the nodal increment field.</p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">controlPointLocations</td><td>vector of coordinates of control points </td></tr>
+    <tr><td class="paramname">controlPointDisplacements</td><td>vector of displacements of control points @ controllingParameter constant in the Gaussian function: exp(-(r/controllingParameter)^pow) where pow is controlled via the input file parameter (.prm) </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>std::pair&lt;bool,double&gt; mesh quality metrics pair(bool for is negative jacobian, maximum jacobian ratio) </dd></dl>
+
+</div>
+</div>
+<a id="a2457759f5a0c300cc4b25e025e2dc032" name="a2457759f5a0c300cc4b25e025e2dc032"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2457759f5a0c300cc4b25e025e2dc032">&#9670;&#160;</a></span>moveMeshTwoLevelElectro()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshMovementGaussianClass::moveMeshTwoLevelElectro </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a10a91c70be4057aeaf005574b273daaa" name="a10a91c70be4057aeaf005574b273daaa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a10a91c70be4057aeaf005574b273daaa">&#9670;&#160;</a></span>moveMeshTwoStep()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::meshMovementGaussianClass::moveMeshTwoStep </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointLocations1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointLocations2</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointDisplacements1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controlPointDisplacements2</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controllingParameter1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>controllingParameter2</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flatTopWidthParameter</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>moveSubdivided</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
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+      </table>
+</div><div class="memdoc">
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+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="mesh_movement_gaussian_8h_source.html">meshMovementGaussian.h</a></li>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">molecularDynamicsClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::molecularDynamicsClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a9329c04b16c9e50a77afe8004e099e7c">AngTobohr</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#abc558788de8d87fb53ce7f0912e7ad35">bohrToAng</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#af45d01df8cecc83bc29edd04cc1cba98">checkRestart</a>(std::string &amp;coordinatesFile, std::string &amp;domainVectorsFile, bool &amp;scfRestart)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a07ec8500d986d0851806ef7d969e687c">d_atomFractionalunwrapped</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a93a0ec34bbda52f3ffe712d9e0f3bb07">d_dftfeWrapper</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a33dacfa4869efa446126f7ebfcbfee52">d_dftPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8ed8e5904bab49712d3e674a2a5aa25e">d_domainLength</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8bde636796b49365cdc3a215ddfdb9c2">d_extrapDensity_t0</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a37316e763f3c708d775a7432040c6575">d_extrapDensity_tmin1</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8ada6a69d199ad492f72448696d26c28">d_extrapDensity_tmin2</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a657743da1abca53b39457e5143ea0262">d_extrapDensity_tp1</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ab60987d5d3ad4394735b905b6b8e34ea">d_MaxWallTime</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a3f0340a036ac99035095bc36d8e41302">d_MDstartWallTime</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#af811ba25df12b4ee5d78f60740fac47f">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aa2b9f2e415d422c97b528b4fe8b8d407">d_numberGlobalCharges</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ad997d731747e9324ebf4d5a69f6d5cbe">d_numberofSteps</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a1db224832f4906c74d0e5ada7fa1593b">d_restartFilesPath</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8331a505be25200d83804a4e4773959a">d_restartFlag</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#af05abe909bc1560322e75d6c99c72b1e">d_startingTemperature</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ad2bcabef3672789d19b111c08394693e">d_startingTimeStep</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a6884926c0df4ca164710fffe8f589529">d_ThermostatTimeConstant</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a0169df1b43165aa42da43b06fa23c57d">d_ThermostatType</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a1c23e8b7304d4dbc98f37dcea62b0524">d_this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aac93e51c2356ab94634386760c46aef2">d_TimeIndex</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aef240d4e530efd2ef2188db40ef3e5d2">d_TimeStep</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a65465da82cf13144754cd988d9b6b3dd">d_verbosity</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a2dfec9cd88235861d9fed750220355b9">DensityExtrapolation</a>(int TimeStep)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a01734279e03fbe1e269b7abf3137ad0a">DensitySplitExtrapolation</a>(int TimeStep)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ae6facb80fc18889cada2d2f0b548527d">haPerBohrToeVPerAng</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5">haToeV</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a3be147b30d8a5074ca15595b9653034c">InitialiseFromRestartFile</a>(std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;disp, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, std::vector&lt; double &gt; &amp;KE, std::vector&lt; double &gt; &amp;IE, std::vector&lt; double &gt; &amp;TE)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a2fafc367a2bb14a75265111de3827d0a">InitialiseFromRestartNHCFile</a>(std::vector&lt; double &gt; &amp;v_e, std::vector&lt; double &gt; &amp;e, std::vector&lt; double &gt; &amp;Q)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a5a71f8f4417fc8220e809bfdee2e92c1">kB</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aba514f7d8f632ae1870d1f5de6ec5386">mdNVE</a>(std::vector&lt; double &gt; &amp;KineticEnergyVector, std::vector&lt; double &gt; &amp;InternalEnergyVector, std::vector&lt; double &gt; &amp;EntropicEnergyVector, std::vector&lt; double &gt; &amp;TotalEnergyVector, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;displacements, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;atomMass)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a35109ee98ca2960c784b13f56fa27bad">mdNVTnosehoverchainsThermostat</a>(std::vector&lt; double &gt; &amp;KineticEnergyVector, std::vector&lt; double &gt; &amp;InternalEnergyVector, std::vector&lt; double &gt; &amp;EntropicEnergyVector, std::vector&lt; double &gt; &amp;TotalEnergyVector, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;displacements, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;atomMass)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8b7eafdd02eb5c99fc4674bcb9ed8c1d">mdNVTrescaleThermostat</a>(std::vector&lt; double &gt; &amp;KineticEnergyVector, std::vector&lt; double &gt; &amp;InternalEnergyVector, std::vector&lt; double &gt; &amp;EntropicEnergyVector, std::vector&lt; double &gt; &amp;TotalEnergyVector, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;displacements, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;atomMass)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a4a9b377819e099986c44bf04c0d468a6">mdNVTsvrThermostat</a>(std::vector&lt; double &gt; &amp;KineticEnergyVector, std::vector&lt; double &gt; &amp;InternalEnergyVector, std::vector&lt; double &gt; &amp;EntropicEnergyVector, std::vector&lt; double &gt; &amp;TotalEnergyVector, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;displacements, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;atomMass)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#accaf2f7c9ba1ee6c5155a8dd3088533c">molecularDynamicsClass</a>(const std::string parameter_file, const std::string restartFilesPath, const MPI_Comm &amp;mpi_comm_parent, const bool restart, const int verbosity, const bool useDevice)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ada336d8717658e87d6b7436443b9b252">NoseHoverChains</a>(std::vector&lt; double &gt; &amp;v, std::vector&lt; double &gt; &amp;v_e, std::vector&lt; double &gt; &amp;e, std::vector&lt; double &gt; Q, double KE, double Temperature)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8c5b0138a53a601f7e7e9c8998c7668d">NoseHoverExtendedLagrangian</a>(const std::vector&lt; double &gt; &amp;thermovelocity, const std::vector&lt; double &gt; &amp;thermoposition, const std::vector&lt; double &gt; &amp;thermomass, double PE, double KE, double T)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a0ef6927dd007a4311fc95889b63b9c43">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a9f064dae8f3c00a23ba58b69c88609cd">RescaleVelocities</a>(std::vector&lt; double &gt; &amp;v, const std::vector&lt; double &gt; &amp;M, double Temperature)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ad50b54b4bc6f8afc490783ca7e92ad44">runMD</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a5d9444743904b5a324352e68de6c98b4">set</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a252129e528db8582e34c17d0213bde86">svr</a>(std::vector&lt; double &gt; &amp;v, double KE, double KEref)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a055c38d818be180209967c1f3ac74050">velocityVerlet</a>(std::vector&lt; double &gt; &amp;v, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;r, const std::vector&lt; double &gt; &amp;atomMass, std::vector&lt; double &gt; &amp;forceOnAtoms)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a5190cef17b529388a3f78d103c1725c3">writeRestartFile</a>(const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;disp, const std::vector&lt; double &gt; &amp;velocity, const std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;KineticEnergyVector, const std::vector&lt; double &gt; &amp;InternalEnergyVector, const std::vector&lt; double &gt; &amp;TotalEnergyVector, int time)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ab55628281f9424ac22d9bc8d66934d2b">writeRestartNHCfile</a>(const std::vector&lt; double &gt; &amp;v_e, const std::vector&lt; double &gt; &amp;e, const std::vector&lt; double &gt; &amp;Q, const int time)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a0b01a063127c2986f9eea12b6ce707d0">writeTotalDisplacementFile</a>(const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;r, int time)</td><td class="entry"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">molecularDynamicsClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pub-attribs">Public Attributes</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1molecular_dynamics_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::molecularDynamicsClass Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="molecular_dynamics_class_8h_source.html">molecularDynamicsClass.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:accaf2f7c9ba1ee6c5155a8dd3088533c" id="r_accaf2f7c9ba1ee6c5155a8dd3088533c"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#accaf2f7c9ba1ee6c5155a8dd3088533c">molecularDynamicsClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string restartFilesPath, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> restart, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> verbosity, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> useDevice)</td></tr>
+<tr class="memdesc:accaf2f7c9ba1ee6c5155a8dd3088533c"><td class="mdescLeft">&#160;</td><td class="mdescRight">molecularDynamicsClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass  <br /></td></tr>
+<tr class="separator:accaf2f7c9ba1ee6c5155a8dd3088533c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad50b54b4bc6f8afc490783ca7e92ad44" id="r_ad50b54b4bc6f8afc490783ca7e92ad44"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad50b54b4bc6f8afc490783ca7e92ad44">runMD</a> ()</td></tr>
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+<tr class="separator:ad50b54b4bc6f8afc490783ca7e92ad44"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-attribs" name="pub-attribs"></a>
+Public Attributes</h2></td></tr>
+<tr class="memitem:ae6facb80fc18889cada2d2f0b548527d" id="r_ae6facb80fc18889cada2d2f0b548527d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae6facb80fc18889cada2d2f0b548527d">haPerBohrToeVPerAng</a> = 27.211386245988 / 0.529177210903</td></tr>
+<tr class="separator:ae6facb80fc18889cada2d2f0b548527d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5" id="r_aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5">haToeV</a> = 27.211386245988</td></tr>
+<tr class="separator:aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:abc558788de8d87fb53ce7f0912e7ad35" id="r_abc558788de8d87fb53ce7f0912e7ad35"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#abc558788de8d87fb53ce7f0912e7ad35">bohrToAng</a> = 0.529177210903</td></tr>
+<tr class="separator:abc558788de8d87fb53ce7f0912e7ad35"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9329c04b16c9e50a77afe8004e099e7c" id="r_a9329c04b16c9e50a77afe8004e099e7c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9329c04b16c9e50a77afe8004e099e7c">AngTobohr</a> = 1.0 / <a class="el" href="#abc558788de8d87fb53ce7f0912e7ad35">bohrToAng</a></td></tr>
+<tr class="separator:a9329c04b16c9e50a77afe8004e099e7c"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a5a71f8f4417fc8220e809bfdee2e92c1"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:ad2bcabef3672789d19b111c08394693e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-methods" name="pri-methods"></a>
+Private Member Functions</h2></td></tr>
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+<tr class="memdesc:aba514f7d8f632ae1870d1f5de6ec5386"><td class="mdescLeft">&#160;</td><td class="mdescRight">mdNVE Performs a Ccanonical Ensemble MD calculation. The inital temperature is set by runMD(). Temperature is NOT_CONTROLLED. Controls the timeloop.  <br /></td></tr>
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+<tr class="memdesc:a35109ee98ca2960c784b13f56fa27bad"><td class="mdescLeft">&#160;</td><td class="mdescRight">mdNVTnosehoverchainsThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is NOSE_HOVER_CHAINS. Controls the timeloop.  <br /></td></tr>
+<tr class="separator:a35109ee98ca2960c784b13f56fa27bad"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a8b7eafdd02eb5c99fc4674bcb9ed8c1d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4a9b377819e099986c44bf04c0d468a6" id="r_a4a9b377819e099986c44bf04c0d468a6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4a9b377819e099986c44bf04c0d468a6">mdNVTsvrThermostat</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">KineticEnergyVector</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">InternalEnergyVector</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">EntropicEnergyVector</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">TotalEnergyVector</a>, std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">displacements</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">velocity</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;force, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomMass</a>)</td></tr>
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+<tr class="separator:ada336d8717658e87d6b7436443b9b252"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a5190cef17b529388a3f78d103c1725c3"><td class="mdescLeft">&#160;</td><td class="mdescRight">writeRestartFile: Writing files at each timestep to mdRestart  <br /></td></tr>
+<tr class="separator:a5190cef17b529388a3f78d103c1725c3"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<h2 class="memtitle"><span class="permalink"><a href="#accaf2f7c9ba1ee6c5155a8dd3088533c">&#9670;&#160;</a></span>molecularDynamicsClass()</h2>
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+<div class="memitem">
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+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::molecularDynamicsClass::molecularDynamicsClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>parameter_file</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>restartFilesPath</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>restart</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
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+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em></span>&#160;)</td>
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+<p>molecularDynamicsClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dftBase</td><td>*_dftBasePtr pointer to base class of dftClass </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpi_comm_parent</td><td>parent mpi communicator </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="af45d01df8cecc83bc29edd04cc1cba98" name="af45d01df8cecc83bc29edd04cc1cba98"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af45d01df8cecc83bc29edd04cc1cba98">&#9670;&#160;</a></span>checkRestart()</h2>
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+<div class="memitem">
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+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::molecularDynamicsClass::checkRestart </td>
+          <td>(</td>
+          <td class="paramtype">std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>coordinatesFile</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>domainVectorsFile</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>scfRestart</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+
+<p>checkRestart: Identifies the folder containing the restart file, sets the path of coordinates file and restursn the starting timestep * </p>
+<dl class="section return"><dt>Returns</dt><dd>StartingTimeStep the timestep to restart the MD from. </dd></dl>
+
+</div>
+</div>
+<a id="a2dfec9cd88235861d9fed750220355b9" name="a2dfec9cd88235861d9fed750220355b9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2dfec9cd88235861d9fed750220355b9">&#9670;&#160;</a></span>DensityExtrapolation()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::molecularDynamicsClass::DensityExtrapolation </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>TimeStep</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>DensityExtrapolation Identifies the folder containing the restart file, sets the path of coordinates file and restursn the starting timestep *. </p>
+
+</div>
+</div>
+<a id="a01734279e03fbe1e269b7abf3137ad0a" name="a01734279e03fbe1e269b7abf3137ad0a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a01734279e03fbe1e269b7abf3137ad0a">&#9670;&#160;</a></span>DensitySplitExtrapolation()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::molecularDynamicsClass::DensitySplitExtrapolation </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>TimeStep</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>DensityExtrapolation calculates the t+dt density as a second order extrapolation of density from t, t-dt and t-2dt. </p>
+
+</div>
+</div>
+<a id="a3be147b30d8a5074ca15595b9653034c" name="a3be147b30d8a5074ca15595b9653034c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3be147b30d8a5074ca15595b9653034c">&#9670;&#160;</a></span>InitialiseFromRestartFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::molecularDynamicsClass::InitialiseFromRestartFile </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>disp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>velocity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>force</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>KE</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>IE</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>TE</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>InitialiseFromRestartFile : Initialise atomcordinates, velocity and force at restart. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[out]</td><td class="paramname">disp</td><td>Displacements of previous timestep from restart </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">velocity</td><td>Velocity updated from restart </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">force</td><td>Force updated from dft-&gt;Solve </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">PE</td><td>Free energy of system at current Timestep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">KE</td><td>Kinetic ENergy of nuclei at current Timestep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">TE</td><td>temperature at current Timestep </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a2fafc367a2bb14a75265111de3827d0a" name="a2fafc367a2bb14a75265111de3827d0a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2fafc367a2bb14a75265111de3827d0a">&#9670;&#160;</a></span>InitialiseFromRestartNHCFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::molecularDynamicsClass::InitialiseFromRestartNHCFile </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>v_e</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>e</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Q</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>InitialiseFromRestartNHCFile: Reads the NHC parameters during restart. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[out]</td><td class="paramname">thermovelocity</td><td>Velocity of each, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">thermoposition</td><td>Position of each thermostat , updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">thermomass</td><td>Stores the mass of each thermostat. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aba514f7d8f632ae1870d1f5de6ec5386" name="aba514f7d8f632ae1870d1f5de6ec5386"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba514f7d8f632ae1870d1f5de6ec5386">&#9670;&#160;</a></span>mdNVE()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::molecularDynamicsClass::mdNVE </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>KineticEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>InternalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>EntropicEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>TotalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>displacements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>velocity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>force</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomMass</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>mdNVE Performs a Ccanonical Ensemble MD calculation. The inital temperature is set by runMD(). Temperature is NOT_CONTROLLED. Controls the timeloop. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomMass</td><td>Stores the mass of each Charge. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">KineticEnergyVector</td><td>Stores KineticEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">InternalEnergyVector</td><td>Stores InternalEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">EntropicEnergyVector</td><td>Stores PotentialEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">TotalEnergyVector</td><td>Stores TotalEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">displacements</td><td>Stores the displacment of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">velocity</td><td>Stores the velocity of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">force</td><td>Stores the -ve of force on each charge, updated at each TimeStep </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a35109ee98ca2960c784b13f56fa27bad" name="a35109ee98ca2960c784b13f56fa27bad"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a35109ee98ca2960c784b13f56fa27bad">&#9670;&#160;</a></span>mdNVTnosehoverchainsThermostat()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::molecularDynamicsClass::mdNVTnosehoverchainsThermostat </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>KineticEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>InternalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>EntropicEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>TotalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>displacements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>velocity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>force</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomMass</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>mdNVTnosehoverchainsThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is NOSE_HOVER_CHAINS. Controls the timeloop. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomMass</td><td>Stores the mass of each Charge. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">KineticEnergyVector</td><td>Stores KineticEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">InternalEnergyVector</td><td>Stores InternalEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">EntropicEnergyVector</td><td>Stores PotentialEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">TotalEnergyVector</td><td>Stores TotalEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">displacements</td><td>Stores the displacment of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">velocity</td><td>Stores the velocity of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">force</td><td>Stores the -ve of force on each charge, updated at each TimeStep </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a8b7eafdd02eb5c99fc4674bcb9ed8c1d" name="a8b7eafdd02eb5c99fc4674bcb9ed8c1d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8b7eafdd02eb5c99fc4674bcb9ed8c1d">&#9670;&#160;</a></span>mdNVTrescaleThermostat()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::molecularDynamicsClass::mdNVTrescaleThermostat </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>KineticEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>InternalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>EntropicEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>TotalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>displacements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>velocity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>force</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomMass</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>mdNVTrescaleThermostat Performs a Constant Kinetic Energy Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is RESCALE. Controls the timeloop. At timestep which is multiple of Thermostat time constatn, the veloctites are rescaled *such that the temperature is set to inital temperature . </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomMass</td><td>Stores the mass of each Charge. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">KineticEnergyVector</td><td>Stores KineticEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">InternalEnergyVector</td><td>Stores InternalEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">EntropicEnergyVector</td><td>Stores PotentialEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">TotalEnergyVector</td><td>Stores TotalEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">displacements</td><td>Stores the displacment of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">velocity</td><td>Stores the velocity of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">force</td><td>Stores the -ve of force on each charge, updated at each TimeStep </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a4a9b377819e099986c44bf04c0d468a6" name="a4a9b377819e099986c44bf04c0d468a6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4a9b377819e099986c44bf04c0d468a6">&#9670;&#160;</a></span>mdNVTsvrThermostat()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::molecularDynamicsClass::mdNVTsvrThermostat </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>KineticEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>InternalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>EntropicEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>TotalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>displacements</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>velocity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>force</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomMass</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>mdNVTsvrThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by runMD(). Thermostat type is SVR. Controls the timeloop. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">massAtoms</td><td>Stores the mass of each Charge. * </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">KineticEnergyVector</td><td>Stores KineticEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">InternalEnergyVector</td><td>Stores InternalEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">EntropicEnergyVector</td><td>Stores PotentialEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">TotalEnergyVector</td><td>Stores TotalEnergy at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">displacements</td><td>Stores the displacment of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">velocity</td><td>Stores the velocity of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">force</td><td>Stores the -ve of force on each charge, updated at each TimeStep </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ada336d8717658e87d6b7436443b9b252" name="ada336d8717658e87d6b7436443b9b252"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ada336d8717658e87d6b7436443b9b252">&#9670;&#160;</a></span>NoseHoverChains()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::molecularDynamicsClass::NoseHoverChains </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>v</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>v_e</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>e</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>Q</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>KE</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>Temperature</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>NoseHoverChains controls the velocity at timestep t. The temperature is contolled by 2 thermostats. Thermostat 1 contols the velocity of all Charges. Thermostat 2 controls thermostat 1. Employs Extended Lagrangian approach. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">Q</td><td>stores mass of each Thermostat </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">Temperature</td><td>temperature of previous timestep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">v</td><td>Stores the velocity of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">v_e</td><td>Stores the thermostat velocity </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">e</td><td>Stores the position of each thermosat </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a8c5b0138a53a601f7e7e9c8998c7668d" name="a8c5b0138a53a601f7e7e9c8998c7668d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8c5b0138a53a601f7e7e9c8998c7668d">&#9670;&#160;</a></span>NoseHoverExtendedLagrangian()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::NoseHoverExtendedLagrangian </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>thermovelocity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>thermoposition</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>thermomass</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>PE</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>KE</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>T</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>NoseHoverExtendedLagrangian: Computes the Nose-Hover Hamiltonian when using NHC thermostat. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">thermovelocity</td><td>Velocity of each, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">thermoposition</td><td>Position of each thermostat , updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">thermomass</td><td>Stores the mass of each thermostat. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">PE</td><td>Free energy of system at current Timestep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">KE</td><td>Kinetic ENergy of nuclei at current Timestep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">Temperature</td><td>temperature at current Timestep</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>Hnose Nose Hamiltonian at each timestep </dd></dl>
+
+</div>
+</div>
+<a id="a9f064dae8f3c00a23ba58b69c88609cd" name="a9f064dae8f3c00a23ba58b69c88609cd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9f064dae8f3c00a23ba58b69c88609cd">&#9670;&#160;</a></span>RescaleVelocities()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::RescaleVelocities </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>v</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>Temperature</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>RescaleVelocities controls the velocity at timestep t. The scaling of velocities depends on ratio of T at that timestep and inital Temperature. </p>
+<pre class="fragment">@param[in] M Stores the mass of each Charge.
+@param[in] Temperature  temperature at current Timestep
+@param[out] v Stores the velocity of each Charge, updated at each
+</pre><p> Timestep </p><pre class="fragment">@param[return] KE Kinetic Energy at current timestp in eV
+</pre> 
+</div>
+</div>
+<a id="ad50b54b4bc6f8afc490783ca7e92ad44" name="ad50b54b4bc6f8afc490783ca7e92ad44"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad50b54b4bc6f8afc490783ca7e92ad44">&#9670;&#160;</a></span>runMD()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::molecularDynamicsClass::runMD </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>runMD: Assign atom mass to charge. Create vectors for displacement, velocity, force. Create KE vector, TE vector, PE vector. Initialise velocities from Boltsmann distribution. Set Center of Mass velocities to be 0. Call the resepective ensemble based on input file </p>
+
+</div>
+</div>
+<a id="a5d9444743904b5a324352e68de6c98b4" name="a5d9444743904b5a324352e68de6c98b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5d9444743904b5a324352e68de6c98b4">&#9670;&#160;</a></span>set()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::molecularDynamicsClass::set </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>set() initalises all the private datamembers of mdclass object from the parameters declared by user. </p>
+
+</div>
+</div>
+<a id="a252129e528db8582e34c17d0213bde86" name="a252129e528db8582e34c17d0213bde86"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a252129e528db8582e34c17d0213bde86">&#9670;&#160;</a></span>svr()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::svr </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>v</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>KE</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>KEref</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">KEref</td><td>Target value of Kinetic Enegy from Temperature </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">v</td><td>Stores the velocity of each Charge, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">KE</td><td>rescaled Kinetic Energy from svr thermostat </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a055c38d818be180209967c1f3ac74050" name="a055c38d818be180209967c1f3ac74050"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a055c38d818be180209967c1f3ac74050">&#9670;&#160;</a></span>velocityVerlet()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::velocityVerlet </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>v</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>r</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomMass</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceOnAtoms</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>velocityVerlet </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomMass</td><td>Stores the mass of each Charge.</td></tr>
+    <tr><td class="paramdir"></td><td class="paramname">[return]</td><td>KE Kinetic Energy at current timestp in eV </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">forceonAtoms</td><td>Updated -ve forces on each charge. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">r</td><td>Updated displacement </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">v</td><td>Updated velocity of each atom </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a5190cef17b529388a3f78d103c1725c3" name="a5190cef17b529388a3f78d103c1725c3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5190cef17b529388a3f78d103c1725c3">&#9670;&#160;</a></span>writeRestartFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::molecularDynamicsClass::writeRestartFile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>disp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>velocity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>force</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>KineticEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>InternalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>TotalEnergyVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>time</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writeRestartFile: Writing files at each timestep to mdRestart </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">velocity</td><td>Velocity updated from restart </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">force</td><td>Force data at each timeStep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">PE</td><td>Free energy of system at current Timestep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">KE</td><td>Kinetic ENergy of nuclei at current Timestep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">TE</td><td>temperature at current Timestep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">time</td><td>Current TimeStep </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ab55628281f9424ac22d9bc8d66934d2b" name="ab55628281f9424ac22d9bc8d66934d2b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab55628281f9424ac22d9bc8d66934d2b">&#9670;&#160;</a></span>writeRestartNHCfile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::molecularDynamicsClass::writeRestartNHCfile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>v_e</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>e</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Q</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>time</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>NoseHoverExtendedLagrangian Writes the NHC parameters at each timeStep. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">thermovelocity</td><td>Velocity of each, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">thermoposition</td><td>Position of each thermostat , updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">thermomass</td><td>Stores the mass of each thermostat. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">time</td><td>Current TimeStep </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a0b01a063127c2986f9eea12b6ce707d0" name="a0b01a063127c2986f9eea12b6ce707d0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0b01a063127c2986f9eea12b6ce707d0">&#9670;&#160;</a></span>writeTotalDisplacementFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::molecularDynamicsClass::writeTotalDisplacementFile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>r</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>time</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>writeTotalDisplacementFile: Updates Displacement.chk and appends TotalDisplacement.chk </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">r</td><td>Displacemnt of each atom, updated at each TimeStep </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">time</td><td>each TimeStep </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a9329c04b16c9e50a77afe8004e099e7c" name="a9329c04b16c9e50a77afe8004e099e7c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9329c04b16c9e50a77afe8004e099e7c">&#9670;&#160;</a></span>AngTobohr</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::AngTobohr = 1.0 / <a class="el" href="#abc558788de8d87fb53ce7f0912e7ad35">bohrToAng</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abc558788de8d87fb53ce7f0912e7ad35" name="abc558788de8d87fb53ce7f0912e7ad35"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abc558788de8d87fb53ce7f0912e7ad35">&#9670;&#160;</a></span>bohrToAng</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::bohrToAng = 0.529177210903</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a07ec8500d986d0851806ef7d969e687c" name="a07ec8500d986d0851806ef7d969e687c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a07ec8500d986d0851806ef7d969e687c">&#9670;&#160;</a></span>d_atomFractionalunwrapped</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; dftfe::molecularDynamicsClass::d_atomFractionalunwrapped</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a93a0ec34bbda52f3ffe712d9e0f3bb07" name="a93a0ec34bbda52f3ffe712d9e0f3bb07"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a93a0ec34bbda52f3ffe712d9e0f3bb07">&#9670;&#160;</a></span>d_dftfeWrapper</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::unique_ptr&lt;<a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfeWrapper</a>&gt; dftfe::molecularDynamicsClass::d_dftfeWrapper</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a33dacfa4869efa446126f7ebfcbfee52" name="a33dacfa4869efa446126f7ebfcbfee52"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a33dacfa4869efa446126f7ebfcbfee52">&#9670;&#160;</a></span>d_dftPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a>* dftfe::molecularDynamicsClass::d_dftPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8ed8e5904bab49712d3e674a2a5aa25e" name="a8ed8e5904bab49712d3e674a2a5aa25e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8ed8e5904bab49712d3e674a2a5aa25e">&#9670;&#160;</a></span>d_domainLength</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::molecularDynamicsClass::d_domainLength</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8bde636796b49365cdc3a215ddfdb9c2" name="a8bde636796b49365cdc3a215ddfdb9c2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8bde636796b49365cdc3a215ddfdb9c2">&#9670;&#160;</a></span>d_extrapDensity_t0</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::molecularDynamicsClass::d_extrapDensity_t0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a37316e763f3c708d775a7432040c6575" name="a37316e763f3c708d775a7432040c6575"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a37316e763f3c708d775a7432040c6575">&#9670;&#160;</a></span>d_extrapDensity_tmin1</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::molecularDynamicsClass::d_extrapDensity_tmin1</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8ada6a69d199ad492f72448696d26c28" name="a8ada6a69d199ad492f72448696d26c28"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8ada6a69d199ad492f72448696d26c28">&#9670;&#160;</a></span>d_extrapDensity_tmin2</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::molecularDynamicsClass::d_extrapDensity_tmin2</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a657743da1abca53b39457e5143ea0262" name="a657743da1abca53b39457e5143ea0262"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a657743da1abca53b39457e5143ea0262">&#9670;&#160;</a></span>d_extrapDensity_tp1</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::molecularDynamicsClass::d_extrapDensity_tp1</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+  </td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::molecularDynamicsClass::d_startingTimeStep</td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+          <td class="memname">std::string dftfe::molecularDynamicsClass::d_ThermostatType</td>
+        </tr>
+      </table>
+  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div>
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+<div class="memproto">
+<table class="mlabels">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::molecularDynamicsClass::d_this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<div class="memitem">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::d_TimeStep</td>
+        </tr>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div>
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+<div class="memitem">
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+<table class="mlabels">
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::molecularDynamicsClass::d_verbosity</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div>
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+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::haPerBohrToeVPerAng = 27.211386245988 / 0.529177210903</td>
+        </tr>
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+</div>
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+<div class="memproto">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::haToeV = 27.211386245988</td>
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+</div>
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+<div class="memitem">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::molecularDynamicsClass::kB = 8.617333262<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">e</a>-05</td>
+        </tr>
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+          <td class="memname">dealii::ConditionalOStream dftfe::molecularDynamicsClass::pcout</td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="molecular_dynamics_class_8h_source.html">molecularDynamicsClass.h</a></li>
+</ul>
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+  <div class="headertitle"><div class="title">dftfe::nonLinearSolver Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">d_debugLevel</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">d_maxNumberIterations</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">d_tolerance</a></td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">FAILURE</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ad03efe1123327c6f3fb0e6751bc389a1">getDebugLevel</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a6bd53949604d87d3ebd24802155a0289">getMaximumNumberIterations</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a86a71cd616e82b4fc4a010447ae4cb0b">getTolerance</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728">LINESEARCH_FAILED</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">MAX_ITER_REACHED</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">nonLinearSolver</a>(const unsigned int debugLevel, const unsigned int maxNumberIterations, const double tolerance=0)</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">protected</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">RESTART</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">ReturnValueType</a> enum name</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#aa81440478681e39d87f3665e4a62b7c6">save</a>(const std::string &amp;checkpointFileName)=0</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#a2e2d921bc700a699ba30165cf78d212a">solve</a>(nonlinearSolverProblem &amp;problem, const std::string checkpointFileName=&quot;&quot;, const bool restart=false)=0</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">SUCCESS</a> enum value</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">~nonLinearSolver</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-types">Public Types</a> &#124;
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pro-methods">Protected Member Functions</a> &#124;
+<a href="#pro-attribs">Protected Attributes</a> &#124;
+<a href="classdftfe_1_1non_linear_solver-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::nonLinearSolver Class Reference<span class="mlabels"><span class="mlabel">abstract</span></span></div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Base class for non-linear algebraic solver.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="non_linear_solver_8h_source.html">nonLinearSolver.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::nonLinearSolver:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1non_linear_solver.png" usemap="#dftfe::nonLinearSolver_map" alt=""/>
+  <map id="dftfe::nonLinearSolver_map" name="dftfe::nonLinearSolver_map">
+<area href="classdftfe_1_1_b_f_g_s_non_linear_solver.html" title="Class implementing a modified BFGS optimization scheme." alt="dftfe::BFGSNonLinearSolver" shape="rect" coords="0,56,179,80"/>
+<area href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html" title="Class implementing LBFGS optimzation method." alt="dftfe::LBFGSNonLinearSolver" shape="rect" coords="189,56,368,80"/>
+<area href="classdftfe_1_1cg_p_r_p_non_linear_solver.html" title="Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver." alt="dftfe::cgPRPNonLinearSolver" shape="rect" coords="378,56,557,80"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-types" name="pub-types"></a>
+Public Types</h2></td></tr>
+<tr class="memitem:ae0e20e973c1797bd9ea9d06fb2aff9e7" id="r_ae0e20e973c1797bd9ea9d06fb2aff9e7"><td class="memItemLeft" align="right" valign="top">enum &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae0e20e973c1797bd9ea9d06fb2aff9e7">ReturnValueType</a> { <br />
+&#160;&#160;<a class="el" href="#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">SUCCESS</a> = 0
+, <a class="el" href="#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">FAILURE</a>
+, <a class="el" href="#ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728">LINESEARCH_FAILED</a>
+, <a class="el" href="#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">MAX_ITER_REACHED</a>
+, <br />
+&#160;&#160;<a class="el" href="#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">RESTART</a>
+<br />
+ }</td></tr>
+<tr class="separator:ae0e20e973c1797bd9ea9d06fb2aff9e7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:aa2245adca4f04b972cdb9715769b405f" id="r_aa2245adca4f04b972cdb9715769b405f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa2245adca4f04b972cdb9715769b405f">~nonLinearSolver</a> ()=0</td></tr>
+<tr class="memdesc:aa2245adca4f04b972cdb9715769b405f"><td class="mdescLeft">&#160;</td><td class="mdescRight">Destructor.  <br /></td></tr>
+<tr class="separator:aa2245adca4f04b972cdb9715769b405f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2e2d921bc700a699ba30165cf78d212a" id="r_a2e2d921bc700a699ba30165cf78d212a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="#ae0e20e973c1797bd9ea9d06fb2aff9e7">ReturnValueType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2e2d921bc700a699ba30165cf78d212a">solve</a> (<a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">checkpointFileName</a>=&quot;&quot;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> restart=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)=0</td></tr>
+<tr class="memdesc:a2e2d921bc700a699ba30165cf78d212a"><td class="mdescLeft">&#160;</td><td class="mdescRight">Solve non-linear algebraic equation.  <br /></td></tr>
+<tr class="separator:a2e2d921bc700a699ba30165cf78d212a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa81440478681e39d87f3665e4a62b7c6" id="r_aa81440478681e39d87f3665e4a62b7c6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa81440478681e39d87f3665e4a62b7c6">save</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">checkpointFileName</a>)=0</td></tr>
+<tr class="separator:aa81440478681e39d87f3665e4a62b7c6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pro-methods" name="pro-methods"></a>
+Protected Member Functions</h2></td></tr>
+<tr class="memitem:acb2fee7d397c0f1fcca01edff29bc1dc" id="r_acb2fee7d397c0f1fcca01edff29bc1dc"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#acb2fee7d397c0f1fcca01edff29bc1dc">nonLinearSolver</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a>=0)</td></tr>
+<tr class="memdesc:acb2fee7d397c0f1fcca01edff29bc1dc"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:acb2fee7d397c0f1fcca01edff29bc1dc"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a86a71cd616e82b4fc4a010447ae4cb0b" id="r_a86a71cd616e82b4fc4a010447ae4cb0b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a86a71cd616e82b4fc4a010447ae4cb0b">getTolerance</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a86a71cd616e82b4fc4a010447ae4cb0b"><td class="mdescLeft">&#160;</td><td class="mdescRight">Get tolerance.  <br /></td></tr>
+<tr class="separator:a86a71cd616e82b4fc4a010447ae4cb0b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6bd53949604d87d3ebd24802155a0289" id="r_a6bd53949604d87d3ebd24802155a0289"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6bd53949604d87d3ebd24802155a0289">getMaximumNumberIterations</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a6bd53949604d87d3ebd24802155a0289"><td class="mdescLeft">&#160;</td><td class="mdescRight">Get maximum number of iterations.  <br /></td></tr>
+<tr class="separator:a6bd53949604d87d3ebd24802155a0289"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad03efe1123327c6f3fb0e6751bc389a1" id="r_ad03efe1123327c6f3fb0e6751bc389a1"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad03efe1123327c6f3fb0e6751bc389a1">getDebugLevel</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:ad03efe1123327c6f3fb0e6751bc389a1"><td class="mdescLeft">&#160;</td><td class="mdescRight">Get debug level.  <br /></td></tr>
+<tr class="separator:ad03efe1123327c6f3fb0e6751bc389a1"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pro-attribs" name="pro-attribs"></a>
+Protected Attributes</h2></td></tr>
+<tr class="memitem:a96f539da01e5c25ba4dbde71a378f2c4" id="r_a96f539da01e5c25ba4dbde71a378f2c4"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a96f539da01e5c25ba4dbde71a378f2c4">d_debugLevel</a></td></tr>
+<tr class="memdesc:a96f539da01e5c25ba4dbde71a378f2c4"><td class="mdescLeft">&#160;</td><td class="mdescRight">controls the verbosity of the printing  <br /></td></tr>
+<tr class="separator:a96f539da01e5c25ba4dbde71a378f2c4"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae5a39fa69e5e7a0d7e691a323d60d7c5" id="r_ae5a39fa69e5e7a0d7e691a323d60d7c5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae5a39fa69e5e7a0d7e691a323d60d7c5">d_maxNumberIterations</a></td></tr>
+<tr class="memdesc:ae5a39fa69e5e7a0d7e691a323d60d7c5"><td class="mdescLeft">&#160;</td><td class="mdescRight">maximum number of nonlinear solve iterations  <br /></td></tr>
+<tr class="separator:ae5a39fa69e5e7a0d7e691a323d60d7c5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2cd121c1f5cf1df5fbd1b01b3d605ccc" id="r_a2cd121c1f5cf1df5fbd1b01b3d605ccc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2cd121c1f5cf1df5fbd1b01b3d605ccc">d_tolerance</a></td></tr>
+<tr class="memdesc:a2cd121c1f5cf1df5fbd1b01b3d605ccc"><td class="mdescLeft">&#160;</td><td class="mdescRight">nonlinear solve stopping tolerance  <br /></td></tr>
+<tr class="separator:a2cd121c1f5cf1df5fbd1b01b3d605ccc"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Base class for non-linear algebraic solver. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Member Enumeration Documentation</h2>
+<a id="ae0e20e973c1797bd9ea9d06fb2aff9e7" name="ae0e20e973c1797bd9ea9d06fb2aff9e7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae0e20e973c1797bd9ea9d06fb2aff9e7">&#9670;&#160;</a></span>ReturnValueType</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">enum</a> <a class="el" href="#ae0e20e973c1797bd9ea9d06fb2aff9e7">dftfe::nonLinearSolver::ReturnValueType</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<table class="fieldtable">
+<tr><th colspan="2">Enumerator</th></tr><tr><td class="fieldname"><a id="ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a" name="ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a"></a>SUCCESS&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110" name="ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110"></a>FAILURE&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728" name="ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728"></a>LINESEARCH_FAILED&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085" name="ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085"></a>MAX_ITER_REACHED&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4" name="ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4"></a>RESTART&#160;</td><td class="fielddoc"></td></tr>
+</table>
+
+</div>
+</div>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="aa2245adca4f04b972cdb9715769b405f" name="aa2245adca4f04b972cdb9715769b405f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa2245adca4f04b972cdb9715769b405f">&#9670;&#160;</a></span>~nonLinearSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> dftfe::nonLinearSolver::~nonLinearSolver </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<a id="acb2fee7d397c0f1fcca01edff29bc1dc" name="acb2fee7d397c0f1fcca01edff29bc1dc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acb2fee7d397c0f1fcca01edff29bc1dc">&#9670;&#160;</a></span>nonLinearSolver()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::nonLinearSolver::nonLinearSolver </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>debugLevel</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>maxNumberIterations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>tolerance</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="ad03efe1123327c6f3fb0e6751bc389a1" name="ad03efe1123327c6f3fb0e6751bc389a1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad03efe1123327c6f3fb0e6751bc389a1">&#9670;&#160;</a></span>getDebugLevel()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::nonLinearSolver::getDebugLevel </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Get debug level. </p>
+<dl class="section return"><dt>Returns</dt><dd>Debug level. </dd></dl>
+
+</div>
+</div>
+<a id="a6bd53949604d87d3ebd24802155a0289" name="a6bd53949604d87d3ebd24802155a0289"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6bd53949604d87d3ebd24802155a0289">&#9670;&#160;</a></span>getMaximumNumberIterations()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::nonLinearSolver::getMaximumNumberIterations </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Get maximum number of iterations. </p>
+<dl class="section return"><dt>Returns</dt><dd>Maximum number of iterations. </dd></dl>
+
+</div>
+</div>
+<a id="a86a71cd616e82b4fc4a010447ae4cb0b" name="a86a71cd616e82b4fc4a010447ae4cb0b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a86a71cd616e82b4fc4a010447ae4cb0b">&#9670;&#160;</a></span>getTolerance()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::nonLinearSolver::getTolerance </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Get tolerance. </p>
+<dl class="section return"><dt>Returns</dt><dd>Value of the tolerance. </dd></dl>
+
+</div>
+</div>
+<a id="aa81440478681e39d87f3665e4a62b7c6" name="aa81440478681e39d87f3665e4a62b7c6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa81440478681e39d87f3665e4a62b7c6">&#9670;&#160;</a></span>save()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nonLinearSolver::save </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d8501e5df74bcb6c921272fcb3b1936">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a189f6b2553901b5c64160b0b7be40f9a">dftfe::cgPRPNonLinearSolver</a>, and <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a35ce4645d180db0f1df68f38b8656bae">dftfe::LBFGSNonLinearSolver</a>.</p>
+
+</div>
+</div>
+<a id="a2e2d921bc700a699ba30165cf78d212a" name="a2e2d921bc700a699ba30165cf78d212a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2e2d921bc700a699ba30165cf78d212a">&#9670;&#160;</a></span>solve()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="#ae0e20e973c1797bd9ea9d06fb2aff9e7">ReturnValueType</a> dftfe::nonLinearSolver::solve </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>problem</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>checkpointFileName</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>restart</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Solve non-linear algebraic equation. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">problem[in]</td><td>nonlinearSolverProblem object. </td></tr>
+    <tr><td class="paramname">checkpointFileName[in]</td><td>if string is non-empty, creates checkpoint file named checkpointFileName for every nonlinear iteration. </td></tr>
+    <tr><td class="paramname">restart[in]</td><td>boolean specifying whether this is a restart solve. </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>Return value indicating success or failure. </dd></dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a4834be342d730c5536c1c60c4b457bf4">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a978ed675629e3570f2e6702a5d9bfcef">dftfe::cgPRPNonLinearSolver</a>, and <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afad3f1e3e7313d118fc1d2a124b2e10f">dftfe::LBFGSNonLinearSolver</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a96f539da01e5c25ba4dbde71a378f2c4" name="a96f539da01e5c25ba4dbde71a378f2c4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a96f539da01e5c25ba4dbde71a378f2c4">&#9670;&#160;</a></span>d_debugLevel</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::nonLinearSolver::d_debugLevel</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>controls the verbosity of the printing </p>
+
+</div>
+</div>
+<a id="ae5a39fa69e5e7a0d7e691a323d60d7c5" name="ae5a39fa69e5e7a0d7e691a323d60d7c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae5a39fa69e5e7a0d7e691a323d60d7c5">&#9670;&#160;</a></span>d_maxNumberIterations</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::nonLinearSolver::d_maxNumberIterations</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>maximum number of nonlinear solve iterations </p>
+
+</div>
+</div>
+<a id="a2cd121c1f5cf1df5fbd1b01b3d605ccc" name="a2cd121c1f5cf1df5fbd1b01b3d605ccc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2cd121c1f5cf1df5fbd1b01b3d605ccc">&#9670;&#160;</a></span>d_tolerance</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::nonLinearSolver::d_tolerance</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">protected</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>nonlinear solve stopping tolerance </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="non_linear_solver_8h_source.html">nonLinearSolver.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Member List</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+  initMenu('',true,false,'search.php','Search');
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+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+
+<!-- iframe showing the search results (closed by default) -->
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+<div class="SRStatus" id="Loading">Loading...</div>
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::nonlinearSolverProblem Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aa7975ffa832002cd2ae29185590775be">getMPICommunicator</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab1d9fe730067d7e7f920b26daf06f117">getNumberUnknowns</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a8199691b5b2cb164c078be900440a659">getUnknownCountFlag</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">gradient</a>(std::vector&lt; double &gt; &amp;gradient)=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a4fe8570a516d3fc119c460c9530bb390">isConverged</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">nonlinearSolverProblem</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab69b0c16859fddb24baafb6c514a2612">precondition</a>(std::vector&lt; double &gt; &amp;s, const std::vector&lt; double &gt; &amp;gradient)=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aef5a7d70f38f60fc254553b3cf42c12d">save</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">solution</a>(std::vector&lt; double &gt; &amp;solution)=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a81ca4f3595908a92b64750edcd6b1068">update</a>(const std::vector&lt; double &gt; &amp;solution, const bool computeForces=true, const bool useSingleAtomSolutionsInitialGuess=false)=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a3448d983593e8e98ee594e4285f1f465">value</a>(std::vector&lt; double &gt; &amp;functionValue)=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">~nonlinearSolverProblem</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+</table></div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/classdftfe_1_1nonlinear_solver_problem.html b/classdftfe_1_1nonlinear_solver_problem.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: dftfe::nonlinearSolverProblem Class Reference</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
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+<div id="main-nav"></div>
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+
+<!-- iframe showing the search results (closed by default) -->
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+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="classdftfe_1_1nonlinear_solver_problem-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::nonlinearSolverProblem Class Reference<span class="mlabels"><span class="mlabel">abstract</span></span></div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Abstract class for solver functions.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="nonlinear_solver_problem_8h_source.html">nonlinearSolverProblem.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::nonlinearSolverProblem:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1nonlinear_solver_problem.png" usemap="#dftfe::nonlinearSolverProblem_map" alt=""/>
+  <map id="dftfe::nonlinearSolverProblem_map" name="dftfe::nonlinearSolverProblem_map">
+<area href="classdftfe_1_1geo_opt_cell.html" title="problem class for cell stress relaxation solver." alt="dftfe::geoOptCell" shape="rect" coords="0,56,182,80"/>
+<area href="classdftfe_1_1geo_opt_ion.html" title="problem class for atomic force relaxation solver." alt="dftfe::geoOptIon" shape="rect" coords="192,56,374,80"/>
+<area href="classdftfe_1_1nudged_elastic_band_class.html" alt="dftfe::nudgedElasticBandClass" shape="rect" coords="384,56,566,80"/>
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+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a6f468b90032ab9339b639b20109706f5" id="r_a6f468b90032ab9339b639b20109706f5"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6f468b90032ab9339b639b20109706f5">nonlinearSolverProblem</a> ()</td></tr>
+<tr class="memdesc:a6f468b90032ab9339b639b20109706f5"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a6f468b90032ab9339b639b20109706f5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a859578af1f37f26d4a5e2d5481c4ceab" id="r_a859578af1f37f26d4a5e2d5481c4ceab"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a859578af1f37f26d4a5e2d5481c4ceab">~nonlinearSolverProblem</a> ()=0</td></tr>
+<tr class="memdesc:a859578af1f37f26d4a5e2d5481c4ceab"><td class="mdescLeft">&#160;</td><td class="mdescRight">Destructor.  <br /></td></tr>
+<tr class="separator:a859578af1f37f26d4a5e2d5481c4ceab"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab1d9fe730067d7e7f920b26daf06f117" id="r_ab1d9fe730067d7e7f920b26daf06f117"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab1d9fe730067d7e7f920b26daf06f117">getNumberUnknowns</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:ab1d9fe730067d7e7f920b26daf06f117"><td class="mdescLeft">&#160;</td><td class="mdescRight">Obtain number of unknowns.  <br /></td></tr>
+<tr class="separator:ab1d9fe730067d7e7f920b26daf06f117"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a3448d983593e8e98ee594e4285f1f465" id="r_a3448d983593e8e98ee594e4285f1f465"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3448d983593e8e98ee594e4285f1f465">value</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">functionValue</a>)=0</td></tr>
+<tr class="memdesc:a3448d983593e8e98ee594e4285f1f465"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute function value (aka energy).  <br /></td></tr>
+<tr class="separator:a3448d983593e8e98ee594e4285f1f465"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab4406839bedb92f39ac663738c699bf1" id="r_ab4406839bedb92f39ac663738c699bf1"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab4406839bedb92f39ac663738c699bf1">gradient</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;gradient)=0</td></tr>
+<tr class="memdesc:ab4406839bedb92f39ac663738c699bf1"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute function gradient (aka forces).  <br /></td></tr>
+<tr class="separator:ab4406839bedb92f39ac663738c699bf1"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab69b0c16859fddb24baafb6c514a2612" id="r_ab69b0c16859fddb24baafb6c514a2612"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab69b0c16859fddb24baafb6c514a2612">precondition</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">s</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="#ab4406839bedb92f39ac663738c699bf1">gradient</a>)=0</td></tr>
+<tr class="memdesc:ab69b0c16859fddb24baafb6c514a2612"><td class="mdescLeft">&#160;</td><td class="mdescRight">Apply preconditioner to function gradient.  <br /></td></tr>
+<tr class="separator:ab69b0c16859fddb24baafb6c514a2612"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a81ca4f3595908a92b64750edcd6b1068" id="r_a81ca4f3595908a92b64750edcd6b1068"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a81ca4f3595908a92b64750edcd6b1068">update</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="#a57432a0cd4697e3af47a04923c481ef9">solution</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">computeForces</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsInitialGuess</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)=0</td></tr>
+<tr class="memdesc:a81ca4f3595908a92b64750edcd6b1068"><td class="mdescLeft">&#160;</td><td class="mdescRight">Update solution.  <br /></td></tr>
+<tr class="separator:a81ca4f3595908a92b64750edcd6b1068"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a57432a0cd4697e3af47a04923c481ef9" id="r_a57432a0cd4697e3af47a04923c481ef9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a57432a0cd4697e3af47a04923c481ef9">solution</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;solution)=0</td></tr>
+<tr class="memdesc:a57432a0cd4697e3af47a04923c481ef9"><td class="mdescLeft">&#160;</td><td class="mdescRight">Obtain current solution.  <br /></td></tr>
+<tr class="separator:a57432a0cd4697e3af47a04923c481ef9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8199691b5b2cb164c078be900440a659" id="r_a8199691b5b2cb164c078be900440a659"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8199691b5b2cb164c078be900440a659">getUnknownCountFlag</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:a8199691b5b2cb164c078be900440a659"><td class="mdescLeft">&#160;</td><td class="mdescRight">For each unknown indicate whether that unknown should be accumulated. This functionality is needed in the case of parallel execution when domain decomposition is employed. Unknowns residing on processor boundary should only be accumulated once when dot products of vertex fields are computed (e.g. residual).  <br /></td></tr>
+<tr class="separator:a8199691b5b2cb164c078be900440a659"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4fe8570a516d3fc119c460c9530bb390" id="r_a4fe8570a516d3fc119c460c9530bb390"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4fe8570a516d3fc119c460c9530bb390">isConverged</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="memdesc:a4fe8570a516d3fc119c460c9530bb390"><td class="mdescLeft">&#160;</td><td class="mdescRight">check for convergence.  <br /></td></tr>
+<tr class="separator:a4fe8570a516d3fc119c460c9530bb390"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aef5a7d70f38f60fc254553b3cf42c12d" id="r_aef5a7d70f38f60fc254553b3cf42c12d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aef5a7d70f38f60fc254553b3cf42c12d">save</a> ()=0</td></tr>
+<tr class="memdesc:aef5a7d70f38f60fc254553b3cf42c12d"><td class="mdescLeft">&#160;</td><td class="mdescRight">create checkpoint for the current state of the problem i.e problem domain and solution.  <br /></td></tr>
+<tr class="separator:aef5a7d70f38f60fc254553b3cf42c12d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa7975ffa832002cd2ae29185590775be" id="r_aa7975ffa832002cd2ae29185590775be"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa7975ffa832002cd2ae29185590775be">getMPICommunicator</a> ()=0</td></tr>
+<tr class="memdesc:aa7975ffa832002cd2ae29185590775be"><td class="mdescLeft">&#160;</td><td class="mdescRight">get MPI communicator.  <br /></td></tr>
+<tr class="separator:aa7975ffa832002cd2ae29185590775be"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Abstract class for solver functions. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a6f468b90032ab9339b639b20109706f5" name="a6f468b90032ab9339b639b20109706f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6f468b90032ab9339b639b20109706f5">&#9670;&#160;</a></span>nonlinearSolverProblem()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::nonlinearSolverProblem::nonlinearSolverProblem </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<a id="a859578af1f37f26d4a5e2d5481c4ceab" name="a859578af1f37f26d4a5e2d5481c4ceab"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a859578af1f37f26d4a5e2d5481c4ceab">&#9670;&#160;</a></span>~nonlinearSolverProblem()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> dftfe::nonlinearSolverProblem::~nonlinearSolverProblem </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="aa7975ffa832002cd2ae29185590775be" name="aa7975ffa832002cd2ae29185590775be"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa7975ffa832002cd2ae29185590775be">&#9670;&#160;</a></span>getMPICommunicator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; dftfe::nonlinearSolverProblem::getMPICommunicator </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>get MPI communicator. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_cell.html#aa92ad2dd7b55f1159002473d9419f8f1">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a5f528a5c71d21eec9dcdf6466d42003e">dftfe::geoOptIon</a>, and <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#aa1a4ac64243daaead4171b23c874da6e">dftfe::nudgedElasticBandClass</a>.</p>
+
+</div>
+</div>
+<a id="ab1d9fe730067d7e7f920b26daf06f117" name="ab1d9fe730067d7e7f920b26daf06f117"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab1d9fe730067d7e7f920b26daf06f117">&#9670;&#160;</a></span>getNumberUnknowns()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::nonlinearSolverProblem::getNumberUnknowns </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Obtain number of unknowns. </p>
+<dl class="section return"><dt>Returns</dt><dd>Number of unknowns. </dd></dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_cell.html#ab7a19d891948b672f1549898ba1ab143">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a83543f9a545ab663f5b080b4c2e7fb74">dftfe::geoOptIon</a>, and <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a4d3a72449fd22ec8186fa9cafdcdba78">dftfe::nudgedElasticBandClass</a>.</p>
+
+</div>
+</div>
+<a id="a8199691b5b2cb164c078be900440a659" name="a8199691b5b2cb164c078be900440a659"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8199691b5b2cb164c078be900440a659">&#9670;&#160;</a></span>getUnknownCountFlag()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; dftfe::nonlinearSolverProblem::getUnknownCountFlag </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>For each unknown indicate whether that unknown should be accumulated. This functionality is needed in the case of parallel execution when domain decomposition is employed. Unknowns residing on processor boundary should only be accumulated once when dot products of vertex fields are computed (e.g. residual). </p>
+<dl class="section return"><dt>Returns</dt><dd>A vector of int values for each unknown. Value of 1 indicates that the unknown should be counted and 0 otherwise. </dd></dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_cell.html#a9a68cbbd70a82f45996f1467c9ed0208">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a956ddc51474b65d51e631e2acb355bf3">dftfe::geoOptIon</a>, and <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a6fa4140e9abab6987bb0e377fbc74e78">dftfe::nudgedElasticBandClass</a>.</p>
+
+</div>
+</div>
+<a id="ab4406839bedb92f39ac663738c699bf1" name="ab4406839bedb92f39ac663738c699bf1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab4406839bedb92f39ac663738c699bf1">&#9670;&#160;</a></span>gradient()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nonlinearSolverProblem::gradient </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradient</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute function gradient (aka forces). </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">gradient</td><td>STL vector for gradient values. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_cell.html#aeb71bf02a24e6b2e20de6bcf591ac0cf">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a4432b75f262f587ced47c2ec74289968">dftfe::geoOptIon</a>, and <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a70c9164a5d245c869a6c5c337210b9e7">dftfe::nudgedElasticBandClass</a>.</p>
+
+</div>
+</div>
+<a id="a4fe8570a516d3fc119c460c9530bb390" name="a4fe8570a516d3fc119c460c9530bb390"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4fe8570a516d3fc119c460c9530bb390">&#9670;&#160;</a></span>isConverged()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::nonlinearSolverProblem::isConverged </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>check for convergence. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_cell.html#a88304029eedfadb7ba9f4c37f56e6932">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a3a665f5b328cb5b01792664780bb2524">dftfe::geoOptIon</a>, and <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a8e25700ef519442e7dffd4bd54967799">dftfe::nudgedElasticBandClass</a>.</p>
+
+</div>
+</div>
+<a id="ab69b0c16859fddb24baafb6c514a2612" name="ab69b0c16859fddb24baafb6c514a2612"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab69b0c16859fddb24baafb6c514a2612">&#9670;&#160;</a></span>precondition()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nonlinearSolverProblem::precondition </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>s</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradient</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Apply preconditioner to function gradient. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">s</td><td>STL vector for s=-M^{-1} gradient. </td></tr>
+    <tr><td class="paramname">gradient</td><td>STL vector for gradient values. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_cell.html#ac89fb1efead7b14abc19cc67e5a719df">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a16e8a34fdb36346a775a400e8dc9909a">dftfe::geoOptIon</a>, and <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a3c0151986f8e1654aac12331dd96afd9">dftfe::nudgedElasticBandClass</a>.</p>
+
+</div>
+</div>
+<a id="aef5a7d70f38f60fc254553b3cf42c12d" name="aef5a7d70f38f60fc254553b3cf42c12d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef5a7d70f38f60fc254553b3cf42c12d">&#9670;&#160;</a></span>save()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nonlinearSolverProblem::save </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>create checkpoint for the current state of the problem i.e problem domain and solution. </p>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_cell.html#a889f90082046defab1e68c1ff044c5ce">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#afd5d287723853e77bf8411904cecd8da">dftfe::geoOptIon</a>, and <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#af51109e0dd719061f6032f308045e17e">dftfe::nudgedElasticBandClass</a>.</p>
+
+</div>
+</div>
+<a id="a57432a0cd4697e3af47a04923c481ef9" name="a57432a0cd4697e3af47a04923c481ef9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a57432a0cd4697e3af47a04923c481ef9">&#9670;&#160;</a></span>solution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nonlinearSolverProblem::solution </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solution</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Obtain current solution. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">solution</td><td>Space for current solution. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_cell.html#a0b63235c81c90ac29c3cf07ff5b496d7">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a513ee21951cdd9114752f43e6b045010">dftfe::geoOptIon</a>, and <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a0980b28edb852b0b34a31d55c060b896">dftfe::nudgedElasticBandClass</a>.</p>
+
+</div>
+</div>
+<a id="a81ca4f3595908a92b64750edcd6b1068" name="a81ca4f3595908a92b64750edcd6b1068"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a81ca4f3595908a92b64750edcd6b1068">&#9670;&#160;</a></span>update()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nonlinearSolverProblem::update </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solution</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeForces</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSingleAtomSolutionsInitialGuess</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Update solution. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">solution</td><td>Updated solution. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_ion.html#ac3241159eaff329289b6f0a78d84ebde">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a6d2d620d1855c1bf06764c5999e24823">dftfe::nudgedElasticBandClass</a>, and <a class="el" href="classdftfe_1_1geo_opt_cell.html#af2cf10b9c50558d82db94539ec927383">dftfe::geoOptCell</a>.</p>
+
+</div>
+</div>
+<a id="a3448d983593e8e98ee594e4285f1f465" name="a3448d983593e8e98ee594e4285f1f465"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3448d983593e8e98ee594e4285f1f465">&#9670;&#160;</a></span>value()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nonlinearSolverProblem::value </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>functionValue</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute function value (aka energy). </p>
+<dl class="section return"><dt>Returns</dt><dd>Function value. </dd></dl>
+
+<p>Implemented in <a class="el" href="classdftfe_1_1geo_opt_cell.html#a4c8bab0fb3292edf21e95b2f98ce6666">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#afdee89ce7340c9c604658b85a8ccf2d2">dftfe::geoOptIon</a>, and <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a4ff4c252d4769546fe6a23bd8f83880d">dftfe::nudgedElasticBandClass</a>.</p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="nonlinear_solver_problem_8h_source.html">nonlinearSolverProblem.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Member List</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
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+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">nudgedElasticBandClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::nudgedElasticBandClass Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ab5f347c4c0f185723a1fc29c9d441341">bfgsStepMethod</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a9257d35d3b5ad9345f284edd578679cb">CalculateForceonImage</a>(const std::vector&lt; double &gt; &amp;, const std::vector&lt; double &gt; &amp;, std::vector&lt; double &gt; &amp;)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7f0d81485ce18a331f66f01588af1068">CalculateForceparallel</a>(int, std::vector&lt; double &gt; &amp;, const std::vector&lt; double &gt; &amp;)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a650d1350971f9941c2bb3f152e63ceba">CalculateForceperpendicular</a>(int, std::vector&lt; double &gt; &amp;, const std::vector&lt; double &gt; &amp;, const std::vector&lt; double &gt; &amp;)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#acd23065753962817bd09473b5aa8107b">CalculatePathLength</a>(bool flag) const</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a90a3e1c746f57c4f4f5ba8e82948738f">CalculatePathTangent</a>(int, std::vector&lt; double &gt; &amp;)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a8287c47bc8392739cf1785a836b12681">CalculateSpringConstant</a>(int, double &amp;)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a70b97382141db346d572f186c16349b3">CalculateSpringForce</a>(int, std::vector&lt; double &gt; &amp;, std::vector&lt; double &gt;)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7f179324e5c2d39426ee1d3a05dba36e">checkRestart</a>(bool &amp;periodic)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a1ee6a488f4a18ce15846f21c6746e23f">d_atomLocationsInitial</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#aebea41fb0529dd4b0fdb506e801c3a8e">d_coordinatesFileNEB</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a38e4b9b90b4e3a9271ed478ca866decd">d_countrelaxationFlags</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ad2133656cfd9d5bf22b87c98b7e7dd9f">d_dftfeWrapper</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a23d6ebb90e7de9fdf3dc1b826d610fd6">d_dftPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7079ad9d44cb663380f1756ee34486f6">d_domainVectorsFileNEB</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#aa2d65005c0516e7674d57724bf2f8fdd">d_externalForceOnAtom</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a962c6bfb54d7d3a789010cfae0141134">d_ImageError</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#abe6ef3969fd3e7dbf4045432b272b53a">d_imageFreeze</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ab7936651f089adf79d6e669b2f6e8a2f">d_ionRelaxFlagsFile</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ab68f815c98b88a920b18faca4835f2f0">d_isRestart</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a5b41557b3143f60e07012215c0a238c7">d_kmax</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a2a1a50bac3f5908ef4e1689c08800541">d_kmin</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#acb1cb7a6d1d6576dbc5297ac6d387ac0">d_Length</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a8356b6070aba09e4165e621d6db2e7cb">d_maximumAtomForceToBeRelaxed</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a53d09a3950b79e31236335be16e4bcd7">d_maximumNEBIteration</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ae1ea6dd0940f428b81ee77571ddeeffa">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a254bee45ca7620bedbe88905cfbaea5a">d_NEBImageno</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a1206b0aa6bfd1bf606ff5174b732849a">d_nonLinearSolverPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a879b013f2d1ed953e7a377bc3550d5ee">d_numberGlobalCharges</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a5d6d53ead1f39d280a2c6fea6d420a04">d_numberOfImages</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a193e2c6433108f755fe4953ea2486052">d_optimizationSolver</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a815a698b2a662da92f259cd4c60db84b">d_optimizermaxIonUpdateStep</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a94ff51154576b59ee71626caf881e6cb">d_optimizertolerance</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ab1ef2becefbd70c5d43349321725deef">d_relaxationFlags</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a37fd4f2bb8b833b932b331659ba3d254">d_restartFilesPath</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a8edeefad251ebed37f02a9626438c82e">d_restartFlag</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#acee16349cbba9823de49dee833688df6">d_solver</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a22ae18363e08cdc7fa10eadb84c4bffa">d_solverRestart</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ac7ccecfbe95f5a081dc9165bca0e8bb1">d_solverRestartPath</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a5108b3c0fd69b5abe79f181098dc7732">d_startStep</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a44531dc0481f1d3a5bb8bd3d8c6c9bbd">d_this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a94e827ce5baa1b76916b11351515d691">d_totalUpdateCalls</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ae7978bde1958fb3c3d176aa5aef75a83">d_verbosity</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a4a5bdb8cf2cfd7bed8705436f020f57d">findMEP</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#aa1a4ac64243daaead4171b23c874da6e">getMPICommunicator</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a4d3a72449fd22ec8186fa9cafdcdba78">getNumberUnknowns</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a6fa4140e9abab6987bb0e377fbc74e78">getUnknownCountFlag</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a70c9164a5d245c869a6c5c337210b9e7">gradient</a>(std::vector&lt; double &gt; &amp;gradient)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#acc92144acefe48137b54d9bf2c832a3e">ImageError</a>(int image, double &amp;Force)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a9921e5bd4953e173828cba20dc22d7bf">init</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a8e25700ef519442e7dffd4bd54967799">isConverged</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a64c3040d72dd9884195e018a3b57c2cc">lbfgsNumPastSteps</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a3593fe4caca6c5c316e73d257d98c535">LNorm</a>(double &amp;, std::vector&lt; double &gt;, int, int)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a498bb5e8bd62b10af0191d6b160f9a35">maxLineSearchIterCGPRP</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">nonlinearSolverProblem</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7d68888d8bc88ed6efdd698683c92b34">nudgedElasticBandClass</a>(const std::string parameter_file, const std::string restartFilesPath, const MPI_Comm &amp;mpi_comm_parent, const bool restart, const int verbosity, const bool useDevice, const int d_numberOfImages, const bool imageFreeze, double Kmax, double Kmin, const double pathThreshold, const int maximumNEBIteration, const unsigned int _maxLineSearchIterCGPRP, const unsigned int _lbfgsNumPastSteps, const std::string &amp;_bfgsStepMethod, const double optimizermaxIonUpdateStep, const std::string &amp;optimizationSolver, const std::string &amp;coordinatesFileNEB, const std::string &amp;domainVectorsFileNEB, const std::string &amp;ionRelaxFlagsFile)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a3878589f97e41ed2ad8bb2a694038875">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a3c0151986f8e1654aac12331dd96afd9">precondition</a>(std::vector&lt; double &gt; &amp;s, const std::vector&lt; double &gt; &amp;gradient)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#af06d3ee71b8a7e14e22ad540b6bf0950">ReturnNormedVector</a>(std::vector&lt; double &gt; &amp;, int)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#af51109e0dd719061f6032f308045e17e">save</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a62c297ceaf7e870e89559802abdd8580">set</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a0980b28edb852b0b34a31d55c060b896">solution</a>(std::vector&lt; double &gt; &amp;solution)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a6d2d620d1855c1bf06764c5999e24823">update</a>(const std::vector&lt; double &gt; &amp;solution, const bool computeForces=true, const bool useSingleAtomSolutionsInitialGuess=false)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a4ff4c252d4769546fe6a23bd8f83880d">value</a>(std::vector&lt; double &gt; &amp;functionValue)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a32ca91d23647f1f9cb204ec424249666">WriteRestartFiles</a>(int step)</td><td class="entry"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">~nonlinearSolverProblem</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">nudgedElasticBandClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pub-attribs">Public Attributes</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1nudged_elastic_band_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::nudgedElasticBandClass Class Reference</div></div>
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+
+<p><code>#include &lt;<a class="el" href="nudged_elastic_band_class_8h_source.html">nudgedElasticBandClass.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::nudgedElasticBandClass:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1nudged_elastic_band_class.png" usemap="#dftfe::nudgedElasticBandClass_map" alt=""/>
+  <map id="dftfe::nudgedElasticBandClass_map" name="dftfe::nudgedElasticBandClass_map">
+<area href="classdftfe_1_1nonlinear_solver_problem.html" title="Abstract class for solver functions." alt="dftfe::nonlinearSolverProblem" shape="rect" coords="0,0,182,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a7d68888d8bc88ed6efdd698683c92b34" id="r_a7d68888d8bc88ed6efdd698683c92b34"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7d68888d8bc88ed6efdd698683c92b34">nudgedElasticBandClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string restartFilesPath, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> restart, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> verbosity, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> useDevice, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="#a5d6d53ead1f39d280a2c6fea6d420a04">d_numberOfImages</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> imageFreeze, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> Kmax, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> Kmin, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> pathThreshold, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">maximumNEBIteration</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">_maxLineSearchIterCGPRP</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">_lbfgsNumPastSteps</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">_bfgsStepMethod</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> optimizermaxIonUpdateStep, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;optimizationSolver, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;coordinatesFileNEB, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;domainVectorsFileNEB, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;ionRelaxFlagsFile)</td></tr>
+<tr class="memdesc:a7d68888d8bc88ed6efdd698683c92b34"><td class="mdescLeft">&#160;</td><td class="mdescRight">First, sets the nebRestart path. Second, creates Step0 folder with coordinaes and domainVectors file. Third, creates the array of pointers of dftClass for each image. If in restart mode, calls function to read coordinates and initialise parameters Sets solvermode: CGPT, LBFGS, BFGS.  <br /></td></tr>
+<tr class="separator:a7d68888d8bc88ed6efdd698683c92b34"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4a5bdb8cf2cfd7bed8705436f020f57d" id="r_a4a5bdb8cf2cfd7bed8705436f020f57d"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4a5bdb8cf2cfd7bed8705436f020f57d">findMEP</a> ()</td></tr>
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+<tr class="separator:a4a5bdb8cf2cfd7bed8705436f020f57d"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:af06d3ee71b8a7e14e22ad540b6bf0950"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the Normed vetor satistfying ||v||_2 = 1.  <br /></td></tr>
+<tr class="separator:af06d3ee71b8a7e14e22ad540b6bf0950"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a3593fe4caca6c5c316e73d257d98c535"><td class="mdescLeft">&#160;</td><td class="mdescRight">Calculates the L-norm of a vector.  <br /></td></tr>
+<tr class="separator:a3593fe4caca6c5c316e73d257d98c535"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a70c9164a5d245c869a6c5c337210b9e7"><td class="mdescLeft">&#160;</td><td class="mdescRight">Identifies the images to freeze, calculates gradient. First prints the Image No., free energy and force error of each image Prints activation energy of current step.  <br /></td></tr>
+<tr class="separator:a70c9164a5d245c869a6c5c337210b9e7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4d3a72449fd22ec8186fa9cafdcdba78" id="r_a4d3a72449fd22ec8186fa9cafdcdba78"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4d3a72449fd22ec8186fa9cafdcdba78">getNumberUnknowns</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td></tr>
+<tr class="memdesc:a4d3a72449fd22ec8186fa9cafdcdba78"><td class="mdescLeft">&#160;</td><td class="mdescRight">Returns the total DoFs of the optimizer problem.  <br /></td></tr>
+<tr class="separator:a4d3a72449fd22ec8186fa9cafdcdba78"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6d2d620d1855c1bf06764c5999e24823" id="r_a6d2d620d1855c1bf06764c5999e24823"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6d2d620d1855c1bf06764c5999e24823">update</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="#a0980b28edb852b0b34a31d55c060b896">solution</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">computeForces</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsInitialGuess</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:a6d2d620d1855c1bf06764c5999e24823"><td class="mdescLeft">&#160;</td><td class="mdescRight">Updates the positions of atoms and the total step count. Calls dftPtr colve to compute eenergy and force for current step.  <br /></td></tr>
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+<tr class="memdesc:af51109e0dd719061f6032f308045e17e"><td class="mdescLeft">&#160;</td><td class="mdescRight">Saves the output files for restart.  <br /></td></tr>
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+<tr class="memdesc:a9921e5bd4953e173828cba20dc22d7bf"><td class="mdescLeft">&#160;</td><td class="mdescRight">initializes the data member d_relaxationFlags, nonlinearSolver,  <br /></td></tr>
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+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>verbosity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>d_numberOfImages</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>imageFreeze</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>Kmax</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>Kmin</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>pathThreshold</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>maximumNEBIteration</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>_maxLineSearchIterCGPRP</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>_lbfgsNumPastSteps</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>_bfgsStepMethod</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>optimizermaxIonUpdateStep</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>optimizationSolver</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>coordinatesFileNEB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>domainVectorsFileNEB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>ionRelaxFlagsFile</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>First, sets the nebRestart path. Second, creates Step0 folder with coordinaes and domainVectors file. Third, creates the array of pointers of dftClass for each image. If in restart mode, calls function to read coordinates and initialise parameters Sets solvermode: CGPT, LBFGS, BFGS. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a9257d35d3b5ad9345f284edd578679cb" name="a9257d35d3b5ad9345f284edd578679cb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9257d35d3b5ad9345f284edd578679cb">&#9670;&#160;</a></span>CalculateForceonImage()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::CalculateForceonImage </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Calculates F_NEB = G_per+ F_spring. </p>
+
+</div>
+</div>
+<a id="a7f0d81485ce18a331f66f01588af1068" name="a7f0d81485ce18a331f66f01588af1068"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7f0d81485ce18a331f66f01588af1068">&#9670;&#160;</a></span>CalculateForceparallel()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::CalculateForceparallel </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Calculates the force on atom along the tangent between images. </p>
+
+</div>
+</div>
+<a id="a650d1350971f9941c2bb3f152e63ceba" name="a650d1350971f9941c2bb3f152e63ceba"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a650d1350971f9941c2bb3f152e63ceba">&#9670;&#160;</a></span>CalculateForceperpendicular()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::CalculateForceperpendicular </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Calculates force perpendicular to the tangent. </p>
+
+</div>
+</div>
+<a id="acd23065753962817bd09473b5aa8107b" name="acd23065753962817bd09473b5aa8107b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acd23065753962817bd09473b5aa8107b">&#9670;&#160;</a></span>CalculatePathLength()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::nudgedElasticBandClass::CalculatePathLength </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>flag</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Calculate path length: max diaplacement of atoms. </p>
+
+</div>
+</div>
+<a id="a90a3e1c746f57c4f4f5ba8e82948738f" name="a90a3e1c746f57c4f4f5ba8e82948738f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a90a3e1c746f57c4f4f5ba8e82948738f">&#9670;&#160;</a></span>CalculatePathTangent()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::CalculatePathTangent </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Calculate the tangent between each image. </p>
+
+</div>
+</div>
+<a id="a8287c47bc8392739cf1785a836b12681" name="a8287c47bc8392739cf1785a836b12681"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8287c47bc8392739cf1785a836b12681">&#9670;&#160;</a></span>CalculateSpringConstant()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::CalculateSpringConstant </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Find spring constant based on k_max and k_min. </p>
+
+</div>
+</div>
+<a id="a70b97382141db346d572f186c16349b3" name="a70b97382141db346d572f186c16349b3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a70b97382141db346d572f186c16349b3">&#9670;&#160;</a></span>CalculateSpringForce()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::CalculateSpringForce </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Calculates the force due to the spring. </p>
+
+</div>
+</div>
+<a id="a7f179324e5c2d39426ee1d3a05dba36e" name="a7f179324e5c2d39426ee1d3a05dba36e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7f179324e5c2d39426ee1d3a05dba36e">&#9670;&#160;</a></span>checkRestart()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::nudgedElasticBandClass::checkRestart </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>periodic</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Check the restart files. </p>
+
+</div>
+</div>
+<a id="a4a5bdb8cf2cfd7bed8705436f020f57d" name="a4a5bdb8cf2cfd7bed8705436f020f57d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4a5bdb8cf2cfd7bed8705436f020f57d">&#9670;&#160;</a></span>findMEP()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::nudgedElasticBandClass::findMEP </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Calls optimizer(nonLinearClass) solve. Prints the Final NEB energies and forces. References: 1. <a href="https://pubs.aip.org/aip/jcp/article/113/22/9978/184858/Improved-tangent-estimate-in-the-nudged-elastic">https://pubs.aip.org/aip/jcp/article/113/22/9978/184858/Improved-tangent-estimate-in-the-nudged-elastic</a> 2. <a href="https://pubs.aip.org/aip/jcp/article/128/13/134106/977389/Optimization-methods-for-finding-minimum-energy">https://pubs.aip.org/aip/jcp/article/128/13/134106/977389/Optimization-methods-for-finding-minimum-energy</a>. </p>
+
+</div>
+</div>
+<a id="aa1a4ac64243daaead4171b23c874da6e" name="aa1a4ac64243daaead4171b23c874da6e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa1a4ac64243daaead4171b23c874da6e">&#9670;&#160;</a></span>getMPICommunicator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; dftfe::nudgedElasticBandClass::getMPICommunicator </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>get MPI communicator. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aa7975ffa832002cd2ae29185590775be">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a4d3a72449fd22ec8186fa9cafdcdba78" name="a4d3a72449fd22ec8186fa9cafdcdba78"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4d3a72449fd22ec8186fa9cafdcdba78">&#9670;&#160;</a></span>getNumberUnknowns()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::nudgedElasticBandClass::getNumberUnknowns </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Returns the total DoFs of the optimizer problem. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab1d9fe730067d7e7f920b26daf06f117">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a6fa4140e9abab6987bb0e377fbc74e78" name="a6fa4140e9abab6987bb0e377fbc74e78"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6fa4140e9abab6987bb0e377fbc74e78">&#9670;&#160;</a></span>getUnknownCountFlag()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; dftfe::nudgedElasticBandClass::getUnknownCountFlag </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>not implemented </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a8199691b5b2cb164c078be900440a659">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a70c9164a5d245c869a6c5c337210b9e7" name="a70c9164a5d245c869a6c5c337210b9e7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a70c9164a5d245c869a6c5c337210b9e7">&#9670;&#160;</a></span>gradient()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::gradient </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradient</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Identifies the images to freeze, calculates gradient. First prints the Image No., free energy and force error of each image Prints activation energy of current step. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="acc92144acefe48137b54d9bf2c832a3e" name="acc92144acefe48137b54d9bf2c832a3e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acc92144acefe48137b54d9bf2c832a3e">&#9670;&#160;</a></span>ImageError()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::ImageError </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>image</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>Force</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Calculate F_per norm. </p>
+
+</div>
+</div>
+<a id="a9921e5bd4953e173828cba20dc22d7bf" name="a9921e5bd4953e173828cba20dc22d7bf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9921e5bd4953e173828cba20dc22d7bf">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::init </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>initializes the data member d_relaxationFlags, nonlinearSolver, </p>
+
+</div>
+</div>
+<a id="a8e25700ef519442e7dffd4bd54967799" name="a8e25700ef519442e7dffd4bd54967799"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8e25700ef519442e7dffd4bd54967799">&#9670;&#160;</a></span>isConverged()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::nudgedElasticBandClass::isConverged </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>check for convergence. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a4fe8570a516d3fc119c460c9530bb390">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a3593fe4caca6c5c316e73d257d98c535" name="a3593fe4caca6c5c316e73d257d98c535"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3593fe4caca6c5c316e73d257d98c535">&#9670;&#160;</a></span>LNorm()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::LNorm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Calculates the L-norm of a vector. </p>
+
+</div>
+</div>
+<a id="a3c0151986f8e1654aac12331dd96afd9" name="a3c0151986f8e1654aac12331dd96afd9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3c0151986f8e1654aac12331dd96afd9">&#9670;&#160;</a></span>precondition()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::precondition </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>s</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradient</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>not implemented </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab69b0c16859fddb24baafb6c514a2612">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="af06d3ee71b8a7e14e22ad540b6bf0950" name="af06d3ee71b8a7e14e22ad540b6bf0950"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af06d3ee71b8a7e14e22ad540b6bf0950">&#9670;&#160;</a></span>ReturnNormedVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::ReturnNormedVector </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the Normed vetor satistfying ||v||_2 = 1. </p>
+
+</div>
+</div>
+<a id="af51109e0dd719061f6032f308045e17e" name="af51109e0dd719061f6032f308045e17e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af51109e0dd719061f6032f308045e17e">&#9670;&#160;</a></span>save()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::save </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Saves the output files for restart. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aef5a7d70f38f60fc254553b3cf42c12d">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a62c297ceaf7e870e89559802abdd8580" name="a62c297ceaf7e870e89559802abdd8580"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a62c297ceaf7e870e89559802abdd8580">&#9670;&#160;</a></span>set()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::set </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>set() initalises all the private datamembers of nudgedElasticBandClass object from the parameters declared by user. </p>
+
+</div>
+</div>
+<a id="a0980b28edb852b0b34a31d55c060b896" name="a0980b28edb852b0b34a31d55c060b896"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0980b28edb852b0b34a31d55c060b896">&#9670;&#160;</a></span>solution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::solution </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solution</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>not implemented </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a6d2d620d1855c1bf06764c5999e24823" name="a6d2d620d1855c1bf06764c5999e24823"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6d2d620d1855c1bf06764c5999e24823">&#9670;&#160;</a></span>update()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::update </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solution</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>computeForces</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSingleAtomSolutionsInitialGuess</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Updates the positions of atoms and the total step count. Calls dftPtr colve to compute eenergy and force for current step. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a81ca4f3595908a92b64750edcd6b1068">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a4ff4c252d4769546fe6a23bd8f83880d" name="a4ff4c252d4769546fe6a23bd8f83880d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4ff4c252d4769546fe6a23bd8f83880d">&#9670;&#160;</a></span>value()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::value </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>functionValue</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Not working. Finds the saddle point energy. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a3448d983593e8e98ee594e4285f1f465">dftfe::nonlinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a32ca91d23647f1f9cb204ec424249666" name="a32ca91d23647f1f9cb204ec424249666"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a32ca91d23647f1f9cb204ec424249666">&#9670;&#160;</a></span>WriteRestartFiles()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::nudgedElasticBandClass::WriteRestartFiles </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>step</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+
+<p>Write Restart files. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#ab5f347c4c0f185723a1fc29c9d441341">&#9670;&#160;</a></span>bfgsStepMethod</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#a1ee6a488f4a18ce15846f21c6746e23f">&#9670;&#160;</a></span>d_atomLocationsInitial</h2>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+        </tr>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+        </tr>
+      </table>
+  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+        </tr>
+      </table>
+  </td>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::nudgedElasticBandClass::d_isRestart</td>
+        </tr>
+      </table>
+  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::nudgedElasticBandClass::d_kmax = 0.1</td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::nudgedElasticBandClass::d_kmin = 0.1</td>
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+        </tr>
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+  </td>
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+        </tr>
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+        </tr>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<p>total number of calls to update() </p>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div>
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+<hr/>The documentation for this class was generated from the following file:<ul>
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+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a244be0f11494bbe292c8709ecdfc0898">computeNonlocalPseudoPotentialConstants</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a94fe3b90df923da245c7cea8e1929ea0">coreNuclearDensityPresent</a>(unsigned int Znum)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a18ff60320230b2b007c1f8c1ab9637d4">createAtomCenteredSphericalFunctionsForDensities</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a454c2aa42259ac1802a9f5ec1e4cb0a2">createAtomCenteredSphericalFunctionsForLocalPotential</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ac4b2ead17fb2889606d7e7b4df45ad73">createAtomCenteredSphericalFunctionsForProjectors</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d">d_atomicCoreDensityVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#accfa27393408cdd01fc62335ec4aa91a">d_atomicLocalPotVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ac262da90e04d3805d5e5edc0490d9596">d_atomicNonLocalPseudoPotentialConstants</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a7b032b0e88aa786a91adb6a2f83d6d60">d_atomicProjectorFnsContainer</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ad22c07bc6faafb7914f8f9769921f76f">d_atomicProjectorFnsMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a818cf37106b4b91703460e31da7fd2d9">d_atomicProjectorFnsVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ac548fe15ac89e596b3b38f72952ed862">d_atomicValenceDensityVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ab2cd3503a80623aa64077448377d0912">d_atomicWaveFnsVector</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a5ed7f127eb1d8848c23e90105c3b09dd">d_atomLocations</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a0650e7b66328292ca34bb294c2ec3c6e">d_atomTypeAtributes</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a3a4a71e6ac7add40006e04176e3c8050">d_atomTypeCoreFlagMap</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a96c931f44ed32297bda0461278636145">d_atomTypes</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ac07e0f1752b3a37bb90cc37f972f310a">d_atomTypesList</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ace4ca67be90a43940f0ffdd66ef64405">d_BasisOperatorHostPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ab4d7de88095d1bfd631d2d2d11518b7b">d_BLASWrapperHostPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a6d2cac1e3a407762b12bd71ccc86203d">d_couplingMatrixEntries</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a9a8422e6cbc8baa0428fbc2efa2c316c">d_densityQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ac009aaf7e4c27ec774355426c00ca950">d_densityQuadratureIdElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#af0fba53b6fe939ddae72135ae0fb51ee">d_dftfeScratchFolderName</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a2738e2bf3c4dc8f7442b33ab046ce8da">d_excManagerPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a8ebeccc08a262e72b97892cb3529b4ba">d_floatingNuclearCharges</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a8ca482794f227efab454a99eda661b8c">d_HamiltonianCouplingMatrixEntriesUpdated</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#aad1ba1a5e18d3ec784fd93e38c9ac508">d_imageIds</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a6b635304de3012a25a92bc675dc86cd0">d_imagePositions</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a6aeed0a559268316259ae9acf8d77f0a">d_localContributionQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a6e9da80974a710bb8aacc9fd0b5897a0">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a55c2903d5287cee0a8b7509011ab63a3">d_nlpspQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#add8351afa43934871ee87f88528738f2">d_nOMPThreads</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a408dddade5687b6b6ce79466a5770031">d_nonLocalOperator</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a2bb7fb6a248eeacd45d53aebd4b4580c">d_nonLocalPseudoPotentialConstants</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a76afe24947f2b7a476a70396c8ac4d88">d_nuclearChargeQuadratureIdElectro</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ac33ddb8c9a905e62d647f9cb1e2c9fdd">d_numEigenValues</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ac6308555ef3feac3a3da0c3ad5f8f51f">d_reproducible_output</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a8448c90ddd813d9c7786d1fea7b7aee5">d_sparsityPatternQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a399ccc145b57bf27c377c526508a8939">d_this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#aca7c5e3da2335f18ed8f9ba7e3e5461e">d_useDevice</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a0ab4d3ee166eafe76c5cd59df099658f">d_verbosity</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a2fa66c12a14bdce8840c7c6a95905814">getAtomIdInCurrentProcessor</a>(unsigned int iAtom)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ab03967e14c183bf089c35645259085b6">getCouplingMatrix</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a2a4317dbef1da3cbe10eaa2f7705fe99">getNonLocalOperator</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#adbc0aa4980fec0e849cf543a8fd6aaae">getRadialCoreDensity</a>(unsigned int Znum, double rad, std::vector&lt; double &gt; &amp;Val)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ac12226142a9128cfe0c2e036b6afa4a9">getRadialCoreDensity</a>(unsigned int Znum, double rad)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#af3616fdfa7949d0443b0bd9880051e58">getRadialLocalPseudo</a>(unsigned int Znum, double rad)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a6e86b53a87b21d0983740ed360b683f5">getRadialValenceDensity</a>(unsigned int Znum, double rad, std::vector&lt; double &gt; &amp;Val)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a69b1241cd6fc86f6198878d60279dfda">getRadialValenceDensity</a>(unsigned int Znum, double rad)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ace9648cbfebefb97aa190afcb098a300">getRmaxCoreDensity</a>(unsigned int Znum)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a6622f839568e32485ed07bb5f66fd08a">getRmaxLocalPot</a>(unsigned int Znum)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a7d3800e72b1e78b374a4b9ac706029c1">getRmaxValenceDensity</a>(unsigned int Znum)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#aaad17813401b342aeed93c3007cc8691">getTotalNumberOfAtomsInCurrentProcessor</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a414a78c70dc7a9aaddf68781e8f357b4">getTotalNumberOfSphericalFunctionsForAtomId</a>(unsigned int atomId)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a54f3323bf59153052adf3059c171ed26">initialise</a>(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; basisOperationsHostPtr, std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt; &gt; BLASWrapperPtrHost, unsigned int densityQuadratureId, unsigned int localContributionQuadratureId, unsigned int sparsityPatternQuadratureId, unsigned int nlpspQuadratureId, unsigned int densityQuadratureIdElectro, std::shared_ptr&lt; excManager &gt; excFunctionalPtr, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, unsigned int numEigenValues)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a3bc3752e65bdd86742b773baef80a51c">initialiseNonLocalContribution</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords, const std::vector&lt; double &gt; &amp;kPointWeights, const std::vector&lt; double &gt; &amp;kPointCoordinates, const bool updateNonlocalSparsity)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a9fa5d93e74cfe3a8ded4ab8c189652e6">initialiseNonLocalContribution</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords, const std::vector&lt; double &gt; &amp;kPointWeights, const std::vector&lt; double &gt; &amp;kPointCoordinates, const bool updateNonlocalSparsity, const std::map&lt; unsigned int, std::vector&lt; int &gt; &gt; &amp;sparsityPattern, const std::vector&lt; std::vector&lt; dealii::CellId &gt; &gt; &amp;elementIdsInAtomCompactSupport, const std::vector&lt; std::vector&lt; unsigned int &gt; &gt; &amp;elementIndexesInAtomCompactSupport, const std::vector&lt; unsigned int &gt; &amp;atomIdsInCurrentProcess, unsigned int numberElements)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#ab649f3ce7e8f7140673d9fbdd6f0069e">initLocalPotential</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a3c6f58b62a3100ebd6e3e0978f5bf2df">oncvClass</a>(const MPI_Comm &amp;mpi_comm_parent, const std::string &amp;scratchFolderName, const std::set&lt; unsigned int &gt; &amp;atomTypes, const bool floatingNuclearCharges, const unsigned int nOMPThreads, const std::map&lt; unsigned int, unsigned int &gt; &amp;atomAttributes, const bool reproducibleOutput, const int verbosity, const bool useDevice)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#aba0940f60ee3c9e7edcd107c81ead622">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html#a614b124743e0d485d7d64b878e426a1e">setImageCoordinates</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords, std::vector&lt; unsigned int &gt; &amp;imageIdsTemp, std::vector&lt; double &gt; &amp;imageCoordsTemp)</td><td class="entry"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1oncv_class.html">oncvClass</a></li>  </ul>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
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+<a href="classdftfe_1_1oncv_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::oncvClass&lt; ValueType, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
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+
+<p><code>#include &lt;<a class="el" href="oncv_class_8h_source.html">oncvClass.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a3c6f58b62a3100ebd6e3e0978f5bf2df" id="r_a3c6f58b62a3100ebd6e3e0978f5bf2df"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3c6f58b62a3100ebd6e3e0978f5bf2df">oncvClass</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">scratchFolderName</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::set&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;atomTypes, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> floatingNuclearCharges, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nOMPThreads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">atomAttributes</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">reproducibleOutput</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> verbosity, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> useDevice)</td></tr>
+<tr class="separator:a3c6f58b62a3100ebd6e3e0978f5bf2df"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a54f3323bf59153052adf3059c171ed26" id="r_a54f3323bf59153052adf3059c171ed26"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a54f3323bf59153052adf3059c171ed26">initialise</a> (std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsHostPtr</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtrHost</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureId</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">localContributionQuadratureId</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sparsityPatternQuadratureId</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nlpspQuadratureId</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureIdElectro</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1exc_manager.html">excManager</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">excFunctionalPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;atomLocations, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numEigenValues</a>)</td></tr>
+<tr class="memdesc:a54f3323bf59153052adf3059c171ed26"><td class="mdescLeft">&#160;</td><td class="mdescRight">Initialises all the data members with addresses/values to/of dftClass.  <br /></td></tr>
+<tr class="separator:a54f3323bf59153052adf3059c171ed26"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a3bc3752e65bdd86742b773baef80a51c" id="r_a3bc3752e65bdd86742b773baef80a51c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3bc3752e65bdd86742b773baef80a51c">initialiseNonLocalContribution</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;atomLocations, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">periodicCoords</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">kPointCoordinates</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">updateNonlocalSparsity</a>)</td></tr>
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+<tr class="separator:ac6308555ef3feac3a3da0c3ad5f8f51f"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a0650e7b66328292ca34bb294c2ec3c6e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a3c6f58b62a3100ebd6e3e0978f5bf2df" name="a3c6f58b62a3100ebd6e3e0978f5bf2df"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3c6f58b62a3100ebd6e3e0978f5bf2df">&#9670;&#160;</a></span>oncvClass()</h2>
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+<div class="memitem">
+<div class="memproto">
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+          <td>(</td>
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+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>scratchFolderName</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::set&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomTypes</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>floatingNuclearCharges</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>nOMPThreads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomAttributes</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>reproducibleOutput</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>verbosity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useDevice</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a244be0f11494bbe292c8709ecdfc0898" name="a244be0f11494bbe292c8709ecdfc0898"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a244be0f11494bbe292c8709ecdfc0898">&#9670;&#160;</a></span>computeNonlocalPseudoPotentialConstants()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeNonlocalPseudoPotentialConstants </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a94fe3b90df923da245c7cea8e1929ea0" name="a94fe3b90df923da245c7cea8e1929ea0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a94fe3b90df923da245c7cea8e1929ea0">&#9670;&#160;</a></span>coreNuclearDensityPresent()</h2>
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+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::coreNuclearDensityPresent </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a18ff60320230b2b007c1f8c1ab9637d4" name="a18ff60320230b2b007c1f8c1ab9637d4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a18ff60320230b2b007c1f8c1ab9637d4">&#9670;&#160;</a></span>createAtomCenteredSphericalFunctionsForDensities()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::createAtomCenteredSphericalFunctionsForDensities </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Creating Density splines for all atomTypes. </p>
+
+</div>
+</div>
+<a id="a454c2aa42259ac1802a9f5ec1e4cb0a2" name="a454c2aa42259ac1802a9f5ec1e4cb0a2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a454c2aa42259ac1802a9f5ec1e4cb0a2">&#9670;&#160;</a></span>createAtomCenteredSphericalFunctionsForLocalPotential()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::createAtomCenteredSphericalFunctionsForLocalPotential </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac4b2ead17fb2889606d7e7b4df45ad73" name="ac4b2ead17fb2889606d7e7b4df45ad73"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac4b2ead17fb2889606d7e7b4df45ad73">&#9670;&#160;</a></span>createAtomCenteredSphericalFunctionsForProjectors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::createAtomCenteredSphericalFunctionsForProjectors </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2fa66c12a14bdce8840c7c6a95905814" name="a2fa66c12a14bdce8840c7c6a95905814"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2fa66c12a14bdce8840c7c6a95905814">&#9670;&#160;</a></span>getAtomIdInCurrentProcessor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getAtomIdInCurrentProcessor </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>iAtom</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab03967e14c183bf089c35645259085b6" name="ab03967e14c183bf089c35645259085b6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab03967e14c183bf089c35645259085b6">&#9670;&#160;</a></span>getCouplingMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getCouplingMatrix </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2a4317dbef1da3cbe10eaa2f7705fe99" name="a2a4317dbef1da3cbe10eaa2f7705fe99"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2a4317dbef1da3cbe10eaa2f7705fe99">&#9670;&#160;</a></span>getNonLocalOperator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html">AtomicCenteredNonLocalOperator</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNonLocalOperator </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac12226142a9128cfe0c2e036b6afa4a9" name="ac12226142a9128cfe0c2e036b6afa4a9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac12226142a9128cfe0c2e036b6afa4a9">&#9670;&#160;</a></span>getRadialCoreDensity() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRadialCoreDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rad</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="adbc0aa4980fec0e849cf543a8fd6aaae" name="adbc0aa4980fec0e849cf543a8fd6aaae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adbc0aa4980fec0e849cf543a8fd6aaae">&#9670;&#160;</a></span>getRadialCoreDensity() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRadialCoreDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rad</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Val</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af3616fdfa7949d0443b0bd9880051e58" name="af3616fdfa7949d0443b0bd9880051e58"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af3616fdfa7949d0443b0bd9880051e58">&#9670;&#160;</a></span>getRadialLocalPseudo()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRadialLocalPseudo </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rad</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a69b1241cd6fc86f6198878d60279dfda" name="a69b1241cd6fc86f6198878d60279dfda"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a69b1241cd6fc86f6198878d60279dfda">&#9670;&#160;</a></span>getRadialValenceDensity() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRadialValenceDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rad</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6e86b53a87b21d0983740ed360b683f5" name="a6e86b53a87b21d0983740ed360b683f5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6e86b53a87b21d0983740ed360b683f5">&#9670;&#160;</a></span>getRadialValenceDensity() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRadialValenceDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rad</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Val</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ace9648cbfebefb97aa190afcb098a300" name="ace9648cbfebefb97aa190afcb098a300"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ace9648cbfebefb97aa190afcb098a300">&#9670;&#160;</a></span>getRmaxCoreDensity()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRmaxCoreDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6622f839568e32485ed07bb5f66fd08a" name="a6622f839568e32485ed07bb5f66fd08a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6622f839568e32485ed07bb5f66fd08a">&#9670;&#160;</a></span>getRmaxLocalPot()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRmaxLocalPot </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7d3800e72b1e78b374a4b9ac706029c1" name="a7d3800e72b1e78b374a4b9ac706029c1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7d3800e72b1e78b374a4b9ac706029c1">&#9670;&#160;</a></span>getRmaxValenceDensity()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getRmaxValenceDensity </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Znum</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaad17813401b342aeed93c3007cc8691" name="aaad17813401b342aeed93c3007cc8691"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaad17813401b342aeed93c3007cc8691">&#9670;&#160;</a></span>getTotalNumberOfAtomsInCurrentProcessor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getTotalNumberOfAtomsInCurrentProcessor </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a414a78c70dc7a9aaddf68781e8f357b4" name="a414a78c70dc7a9aaddf68781e8f357b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a414a78c70dc7a9aaddf68781e8f357b4">&#9670;&#160;</a></span>getTotalNumberOfSphericalFunctionsForAtomId()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getTotalNumberOfSphericalFunctionsForAtomId </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>atomId</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a54f3323bf59153052adf3059c171ed26" name="a54f3323bf59153052adf3059c171ed26"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a54f3323bf59153052adf3059c171ed26">&#9670;&#160;</a></span>initialise()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initialise </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsHostPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>BLASWrapperPtrHost</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>densityQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>localContributionQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>sparsityPatternQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>nlpspQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>densityQuadratureIdElectro</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1exc_manager.html">excManager</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>excFunctionalPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numEigenValues</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Initialises all the data members with addresses/values to/of dftClass. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">densityQuadratureId</td><td>quadratureId for density. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">localContributionQuadratureId</td><td>quadratureId for local/zero potential </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">nuclearChargeQuadratureIdElectro</td><td>quadratureId for nuclear charges </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">densityQuadratureIdElectro</td><td>quadratureId for density in Electrostatics mesh </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">excFunctionalPtr</td><td>address XC functional pointer </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numEigenValues</td><td>number of eigenvalues </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomLocations</td><td>atomic Coordinates </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageIds</td><td>image IDs of periodic cell </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">periodicCoords</td><td>coordinates of image atoms </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a3bc3752e65bdd86742b773baef80a51c" name="a3bc3752e65bdd86742b773baef80a51c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3bc3752e65bdd86742b773baef80a51c">&#9670;&#160;</a></span>initialiseNonLocalContribution() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initialiseNonLocalContribution </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>periodicCoords</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointCoordinates</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>updateNonlocalSparsity</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Initialises all the data members with addresses/values to/of dftClass. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">densityQuadratureId</td><td>quadratureId for density. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">localContributionQuadratureId</td><td>quadratureId for local/zero potential </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">nuclearChargeQuadratureIdElectro</td><td>quadratureId for nuclear charges </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">densityQuadratureIdElectro</td><td>quadratureId for density in Electrostatics mesh </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">bQuadValuesAllAtoms</td><td>address of nuclear charge field </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">excFunctionalPtr</td><td>address XC functional pointer </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numEigenValues</td><td>number of eigenvalues </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomLocations</td><td>atomic Coordinates </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageIds</td><td>image IDs of periodic cell </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">periodicCoords</td><td>coordinates of image atoms </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a9fa5d93e74cfe3a8ded4ab8c189652e6" name="a9fa5d93e74cfe3a8ded4ab8c189652e6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9fa5d93e74cfe3a8ded4ab8c189652e6">&#9670;&#160;</a></span>initialiseNonLocalContribution() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initialiseNonLocalContribution </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>periodicCoords</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointCoordinates</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>updateNonlocalSparsity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>sparsityPattern</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; dealii::CellId &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>elementIdsInAtomCompactSupport</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>elementIndexesInAtomCompactSupport</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomIdsInCurrentProcess</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberElements</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab649f3ce7e8f7140673d9fbdd6f0069e" name="ab649f3ce7e8f7140673d9fbdd6f0069e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab649f3ce7e8f7140673d9fbdd6f0069e">&#9670;&#160;</a></span>initLocalPotential()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initLocalPotential </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Initialises local potential. </p>
+
+</div>
+</div>
+<a id="a614b124743e0d485d7d64b878e426a1e" name="a614b124743e0d485d7d64b878e426a1e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a614b124743e0d485d7d64b878e426a1e">&#9670;&#160;</a></span>setImageCoordinates()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::setImageCoordinates </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>periodicCoords</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIdsTemp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageCoordsTemp</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Converts the periodic image data structure to relevant form for the container class. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomLocations</td><td>atomic Coordinates </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageIds</td><td>image IDs of periodic cell </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">periodicCoords</td><td>coordinates of image atoms </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">imageIdsTemp</td><td>image IDs of periodic cell </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">imageCoordsTemp</td><td>coordinates of image atoms </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d" name="a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d">&#9670;&#160;</a></span>d_atomicCoreDensityVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::shared_ptr&lt;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomicCoreDensityVector</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="accfa27393408cdd01fc62335ec4aa91a" name="accfa27393408cdd01fc62335ec4aa91a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#accfa27393408cdd01fc62335ec4aa91a">&#9670;&#160;</a></span>d_atomicLocalPotVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::shared_ptr&lt;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomicLocalPotVector</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac262da90e04d3805d5e5edc0490d9596" name="ac262da90e04d3805d5e5edc0490d9596"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac262da90e04d3805d5e5edc0490d9596">&#9670;&#160;</a></span>d_atomicNonLocalPseudoPotentialConstants</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomicNonLocalPseudoPotentialConstants</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7b032b0e88aa786a91adb6a2f83d6d60" name="a7b032b0e88aa786a91adb6a2f83d6d60"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7b032b0e88aa786a91adb6a2f83d6d60">&#9670;&#160;</a></span>d_atomicProjectorFnsContainer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html">AtomCenteredSphericalFunctionContainer</a>&gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomicProjectorFnsContainer</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad22c07bc6faafb7914f8f9769921f76f" name="ad22c07bc6faafb7914f8f9769921f76f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad22c07bc6faafb7914f8f9769921f76f">&#9670;&#160;</a></span>d_atomicProjectorFnsMap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;std::pair&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;, std::shared_ptr&lt;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a>&gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomicProjectorFnsMap</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a818cf37106b4b91703460e31da7fd2d9" name="a818cf37106b4b91703460e31da7fd2d9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a818cf37106b4b91703460e31da7fd2d9">&#9670;&#160;</a></span>d_atomicProjectorFnsVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::shared_ptr&lt;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a>&gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomicProjectorFnsVector</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac548fe15ac89e596b3b38f72952ed862" name="ac548fe15ac89e596b3b38f72952ed862"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac548fe15ac89e596b3b38f72952ed862">&#9670;&#160;</a></span>d_atomicValenceDensityVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::shared_ptr&lt;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomicValenceDensityVector</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab2cd3503a80623aa64077448377d0912" name="ab2cd3503a80623aa64077448377d0912"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab2cd3503a80623aa64077448377d0912">&#9670;&#160;</a></span>d_atomicWaveFnsVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::shared_ptr&lt;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html">AtomCenteredSphericalFunctionBase</a>&gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomicWaveFnsVector</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5ed7f127eb1d8848c23e90105c3b09dd" name="a5ed7f127eb1d8848c23e90105c3b09dd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5ed7f127eb1d8848c23e90105c3b09dd">&#9670;&#160;</a></span>d_atomLocations</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomLocations</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0650e7b66328292ca34bb294c2ec3c6e" name="a0650e7b66328292ca34bb294c2ec3c6e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0650e7b66328292ca34bb294c2ec3c6e">&#9670;&#160;</a></span>d_atomTypeAtributes</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomTypeAtributes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>FIXME: eventually it should be a map of atomic number to struct- {valence number, mesh input etc} </p>
+
+</div>
+</div>
+<a id="a3a4a71e6ac7add40006e04176e3c8050" name="a3a4a71e6ac7add40006e04176e3c8050"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3a4a71e6ac7add40006e04176e3c8050">&#9670;&#160;</a></span>d_atomTypeCoreFlagMap</h2>
+
+<div class="memitem">
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+<table class="mlabels">
+  <tr>
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+        </tr>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
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+        <tr>
+          <td class="memname">std::set&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_atomTypes</td>
+        </tr>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname">std::shared_ptr&lt; dftfe::basis:: FEBasisOperations&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_BasisOperatorHostPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<table class="mlabels">
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#ac009aaf7e4c27ec774355426c00ca950">&#9670;&#160;</a></span>d_densityQuadratureIdElectro</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_densityQuadratureIdElectro</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+<a id="af0fba53b6fe939ddae72135ae0fb51ee" name="af0fba53b6fe939ddae72135ae0fb51ee"></a>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_floatingNuclearCharges</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+<table class="mlabels">
+  <tr>
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+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#a0ab4d3ee166eafe76c5cd59df099658f">&#9670;&#160;</a></span>d_verbosity</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_verbosity</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aba0940f60ee3c9e7edcd107c81ead622" name="aba0940f60ee3c9e7edcd107c81ead622"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aba0940f60ee3c9e7edcd107c81ead622">&#9670;&#160;</a></span>pcout</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="oncv_class_8h_source.html">oncvClass.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/classdftfe_1_1operator_d_f_t_class-members.html b/classdftfe_1_1operator_d_f_t_class-members.html
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+<link href="doxygen.css" rel="stylesheet" type="text/css" />
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::operatorDFTClass&lt; memorySpace &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a8428e6915917d467ff0d6e4261a864b4">constraintInfoClass</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#af104701d3ac79f47543f6b825824e39e">getInverseSqrtMassVector</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#aef2dab467472730486e6b55a843e3959">getMPICommunicatorDomain</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#abc1e4a9596aa573ad651cd0d0224ea5e">getOverloadedConstraintMatrix</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a821a2bd837c1d9e3946badaac6a02b92">getOverloadedConstraintMatrixHost</a>() const =0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#afd86771e68ce670c5fd7b89a2aa4e62c">getScratchFEMultivector</a>(const unsigned int numVectors, const unsigned int index)=0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a2e92ba54b33ac2e90d705c2d4ecdee9c">getSqrtMassVector</a>()=0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a0ec07e3744bb2b31f0cbc40ba7338efa">HX</a>(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)=0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a99ecf915c45c626b10cbc1d433fa0821">HXCheby</a>(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false, const bool skip1=false, const bool skip2=false, const bool skip3=false)=0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a673a9561bfee91a0d9b5754b10a143f3">init</a>(const std::vector&lt; double &gt; &amp;kPointCoordinates, const std::vector&lt; double &gt; &amp;kPointWeights)=0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a9a4a04e828f75df6a46e256686ca9540">reinitkPointSpinIndex</a>(const unsigned int kPointIndex, const unsigned int spinIndex)=0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#abd939e3a66659160b7905cbfa6bc9054">reinitNumberWavefunctions</a>(const unsigned int numWfc)=0</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">pure virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a9eed6c9d44eacadf603bc9bb5bda6cc8">~operatorDFTClass</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
+</table></div><!-- contents -->
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diff --git a/classdftfe_1_1operator_d_f_t_class.html b/classdftfe_1_1operator_d_f_t_class.html
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+<title>DFT-FE: dftfe::operatorDFTClass&lt; memorySpace &gt; Class Template Reference</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-types">Public Types</a> &#124;
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="classdftfe_1_1operator_d_f_t_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::operatorDFTClass&lt; memorySpace &gt; Class Template Reference<span class="mlabels"><span class="mlabel">abstract</span></span></div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Base class for building the DFT operator and the action of operator on a vector.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="operator_8h_source.html">operator.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::operatorDFTClass&lt; memorySpace &gt;:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1operator_d_f_t_class.png" usemap="#dftfe::operatorDFTClass_3C_20memorySpace_20_3E_map" alt=""/>
+  <map id="dftfe::operatorDFTClass_3C_20memorySpace_20_3E_map" name="dftfe::operatorDFTClass_3C_20memorySpace_20_3E_map">
+<area href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html" alt="dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;" shape="rect" coords="0,56,323,80"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-types" name="pub-types"></a>
+Public Types</h2></td></tr>
+<tr class="memitem:a8428e6915917d467ff0d6e4261a864b4" id="r_a8428e6915917d467ff0d6e4261a864b4"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8428e6915917d467ff0d6e4261a864b4">constraintInfoClass</a> = <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a></td></tr>
+<tr class="separator:a8428e6915917d467ff0d6e4261a864b4"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a9eed6c9d44eacadf603bc9bb5bda6cc8" id="r_a9eed6c9d44eacadf603bc9bb5bda6cc8"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9eed6c9d44eacadf603bc9bb5bda6cc8">~operatorDFTClass</a> ()</td></tr>
+<tr class="memdesc:a9eed6c9d44eacadf603bc9bb5bda6cc8"><td class="mdescLeft">&#160;</td><td class="mdescRight">Destructor.  <br /></td></tr>
+<tr class="separator:a9eed6c9d44eacadf603bc9bb5bda6cc8"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:abd939e3a66659160b7905cbfa6bc9054"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a99ecf915c45c626b10cbc1d433fa0821"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a821a2bd837c1d9e3946badaac6a02b92" id="r_a821a2bd837c1d9e3946badaac6a02b92"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a821a2bd837c1d9e3946badaac6a02b92">getOverloadedConstraintMatrixHost</a> () <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> =0</td></tr>
+<tr class="separator:a821a2bd837c1d9e3946badaac6a02b92"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:abc1e4a9596aa573ad651cd0d0224ea5e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aef2dab467472730486e6b55a843e3959" id="r_aef2dab467472730486e6b55a843e3959"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aef2dab467472730486e6b55a843e3959">getMPICommunicatorDomain</a> ()=0</td></tr>
+<tr class="separator:aef2dab467472730486e6b55a843e3959"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af104701d3ac79f47543f6b825824e39e" id="r_af104701d3ac79f47543f6b825824e39e"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af104701d3ac79f47543f6b825824e39e">getInverseSqrtMassVector</a> ()=0</td></tr>
+<tr class="separator:af104701d3ac79f47543f6b825824e39e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2e92ba54b33ac2e90d705c2d4ecdee9c" id="r_a2e92ba54b33ac2e90d705c2d4ecdee9c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2e92ba54b33ac2e90d705c2d4ecdee9c">getSqrtMassVector</a> ()=0</td></tr>
+<tr class="separator:a2e92ba54b33ac2e90d705c2d4ecdee9c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><div class="compoundTemplParams">template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt;<br />
+class dftfe::operatorDFTClass&lt; memorySpace &gt;</div><p>Base class for building the DFT operator and the action of operator on a vector. </p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri, Sambit Das </dd></dl>
+</div><h2 class="groupheader">Member Typedef Documentation</h2>
+<a id="a8428e6915917d467ff0d6e4261a864b4" name="a8428e6915917d467ff0d6e4261a864b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8428e6915917d467ff0d6e4261a864b4">&#9670;&#160;</a></span>constraintInfoClass</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::constraintInfoClass = <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="af104701d3ac79f47543f6b825824e39e" name="af104701d3ac79f47543f6b825824e39e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af104701d3ac79f47543f6b825824e39e">&#9670;&#160;</a></span>getInverseSqrtMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getInverseSqrtMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aaac572173e5012b84c322672b5b7b022">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="aef2dab467472730486e6b55a843e3959" name="aef2dab467472730486e6b55a843e3959"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef2dab467472730486e6b55a843e3959">&#9670;&#160;</a></span>getMPICommunicatorDomain()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getMPICommunicatorDomain </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aedfdf03e94c426b9c20d028d027a92a2">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="abc1e4a9596aa573ad651cd0d0224ea5e" name="abc1e4a9596aa573ad651cd0d0224ea5e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abc1e4a9596aa573ad651cd0d0224ea5e">&#9670;&#160;</a></span>getOverloadedConstraintMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="#a8428e6915917d467ff0d6e4261a864b4">constraintInfoClass</a> * <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getOverloadedConstraintMatrix </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8f714b841381b2ee941bc2340e148855">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a821a2bd837c1d9e3946badaac6a02b92" name="a821a2bd837c1d9e3946badaac6a02b92"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a821a2bd837c1d9e3946badaac6a02b92">&#9670;&#160;</a></span>getOverloadedConstraintMatrixHost()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> * <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getOverloadedConstraintMatrixHost </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7edbb384a976347ff0ae928a5adf947e">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="afd86771e68ce670c5fd7b89a2aa4e62c" name="afd86771e68ce670c5fd7b89a2aa4e62c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afd86771e68ce670c5fd7b89a2aa4e62c">&#9670;&#160;</a></span>getScratchFEMultivector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getScratchFEMultivector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>index</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#af2a722bb5785ef1bd7a589858d62c3e3">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a2e92ba54b33ac2e90d705c2d4ecdee9c" name="a2e92ba54b33ac2e90d705c2d4ecdee9c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2e92ba54b33ac2e90d705c2d4ecdee9c">&#9670;&#160;</a></span>getSqrtMassVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getSqrtMassVector </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d6749960ffb28d97361958d864a6aa9">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a0ec07e3744bb2b31f0cbc40ba7338efa" name="a0ec07e3744bb2b31f0cbc40ba7338efa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0ec07e3744bb2b31f0cbc40ba7338efa">&#9670;&#160;</a></span>HX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::HX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarHX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarY</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>onlyHPrimePartForFirstOrderDensityMatResponse</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8384aba434a02f5ad9f3214448ffb6eb">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a99ecf915c45c626b10cbc1d433fa0821" name="a99ecf915c45c626b10cbc1d433fa0821"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a99ecf915c45c626b10cbc1d433fa0821">&#9670;&#160;</a></span>HXCheby()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::HXCheby </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarHX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarY</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>scalarX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>onlyHPrimePartForFirstOrderDensityMatResponse</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>skip1</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>skip2</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>skip3</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1cc721aeeb002c69fa219fde4891e337">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a673a9561bfee91a0d9b5754b10a143f3" name="a673a9561bfee91a0d9b5754b10a143f3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a673a9561bfee91a0d9b5754b10a143f3">&#9670;&#160;</a></span>init()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::init </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointCoordinates</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a46173d1e757bbeb61d1e238dd202fd8b">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a9a4a04e828f75df6a46e256686ca9540" name="a9a4a04e828f75df6a46e256686ca9540"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9a4a04e828f75df6a46e256686ca9540">&#9670;&#160;</a></span>reinitkPointSpinIndex()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reinitkPointSpinIndex </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>kPointIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>spinIndex</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0fbe3c558527a4dff6c59d66996f0874">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="abd939e3a66659160b7905cbfa6bc9054" name="abd939e3a66659160b7905cbfa6bc9054"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abd939e3a66659160b7905cbfa6bc9054">&#9670;&#160;</a></span>reinitNumberWavefunctions()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reinitNumberWavefunctions </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numWfc</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">pure virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Implemented in <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9188e221451eac13c160b1c51daf5bc9">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>.</p>
+
+</div>
+</div>
+<a id="a9eed6c9d44eacadf603bc9bb5bda6cc8" name="a9eed6c9d44eacadf603bc9bb5bda6cc8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9eed6c9d44eacadf603bc9bb5bda6cc8">&#9670;&#160;</a></span>~operatorDFTClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::~<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a> </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="operator_8h_source.html">operator.h</a></li>
+</ul>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tr>
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+</div>
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+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">poissonSolverProblem</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a080f87858752f6e4e1df13c8531e310c">AX</a>(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const std::pair&lt; unsigned int, unsigned int &gt; &amp;cell_range) const</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a208add694f68451e4d7dadb63ee24782">clear</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a2db6195ac0129cd852cff44c06262965">computeDiagonalA</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a281466439e2358bbe58bafea27f61c06">computeMeanValueConstraint</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a4bd27843fa4d2ff0927abc5a0b93eb2d">computeRhs</a>(distributedCPUVec&lt; double &gt; &amp;rhs)</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#aecb72c6cc135ac8c37f232dd341a41c9">d_atomsPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a9586ff4f6b76d49f335a82e29f84db10">d_basisOperationsPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a7d5c4d33b09ce10f9547caf885995d76">d_cellShapeFunctionGradientIntegralFlattened</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a0bebde2d89f987624a1d003148517d5e">d_constraintMatrixPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#ad768657044931ff12825f612053f14d1">d_constraintsInfo</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a3140e231162eb49dda0e4a5a65836b53">d_diagonalA</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a1bcb5a0b762691c3fe701a159516a914">d_isFastConstraintsInitialized</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#ae1d7d5d864f8ea8f7d8be4b31cc3febe">d_isGradSmearedChargeRhs</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#aa15288b47a579269d5cd69d78742b089">d_isMeanValueConstraintComputed</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#ac776ac9d1cfe1542abf5570f358a1862">d_isReuseSmearedChargeRhs</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a60a7df343df3d2f3a78aa7a1f4001672">d_isStoreSmearedChargeRhs</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a8aa614c653bd31d05e6629ef3361539a">d_matrixFreeDataPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a015e7f776db9fbc999af2c484fb73240">d_matrixFreeQuadratureComponentAX</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#ac032e893676a48e03ed99e2b9ef88c70">d_matrixFreeQuadratureComponentRhsDensity</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a258bc9b794467342e66483c731828bf1">d_matrixFreeVectorComponent</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#aa7a78180a6978150595909fd80b17793">d_meanValueConstraintNodeId</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a6d95149e3191d1602e627fe77347c465">d_meanValueConstraintProcId</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#aaffe5cee1178daa53bed85e43ffcb8bc">d_meanValueConstraintVec</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a02364d3c7af2f3b51389e744599ca2eb">d_rhoValuesPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a8125cb7bcdb6d845e91bf69126fe283d">d_rhsSmearedCharge</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#ac5a3c7d45bfbca3c4e87cd13da4b4023">d_smearedChargeGradientComponentId</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a4040c3b5ef8912e51cad6bcf07b36ceb">d_smearedChargeQuadratureId</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a91a7089ec839e13a203dae71ab6ac00e">d_smearedChargeValuesPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#ab9ba8054394cc54c8ba3db3075b65979">d_xPtr</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a97a0ecea80b757eeac064ea65c613644">dealiiLinearSolverProblem</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a298666149f5621be3454f5866e92cb54">distributeX</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a07e8773c4f5c9c0bbf58452fc817611b">getX</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a5bb985e12bbb1a453d10590799aa97e6">meanValueConstraintDistribute</a>(distributedCPUVec&lt; double &gt; &amp;vec) const</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a35336e7f3879e35944e15d1b87908fb2">meanValueConstraintDistributeSlaveToMaster</a>(distributedCPUVec&lt; double &gt; &amp;vec) const</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a38551ba64c40ea985b96df83ceb0a676">meanValueConstraintSetZero</a>(distributedCPUVec&lt; double &gt; &amp;vec) const</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a24e1fc185ed789c3dc45ab2fbf500d52">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a8c1d87f1b68f2837dcbc6dcf2093de30">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#aa4252fce0d7ccd44f2220aef7a217521">operator!=</a>(double val) const</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a7251bebe2be06bbe022100b30d4cc191">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#ad04efb96d4e69c663f8a13605a80ea5f">poissonSolverProblem</a>(const MPI_Comm &amp;mpi_comm)</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#afe95860f258b4ed2a56dedb3fc1ecd61">precondition_Jacobi</a>(distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const double omega) const</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a9c21522795634534fc53bcc14255d493">reinit</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, distributedCPUVec&lt; double &gt; &amp;x, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, const unsigned int matrixFreeVectorComponent, const unsigned int matrixFreeQuadratureComponentRhsDensity, const unsigned int matrixFreeQuadratureComponentAX, const std::map&lt; dealii::types::global_dof_index, double &gt; &amp;atoms, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;smearedChargeValues, const unsigned int smearedChargeQuadratureId, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoValues, const bool isComputeDiagonalA=true, const bool isComputeMeanValueConstraints=false, const bool smearedNuclearCharges=false, const bool isRhoValues=true, const bool isGradSmearedChargeRhs=false, const unsigned int smearedChargeGradientComponentId=0, const bool storeSmearedChargeRhs=false, const bool reuseSmearedChargeRhs=false, const bool reinitializeFastConstraints=false)</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">size_type</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#a0a57b1ab7a21ed34cd62c73ce3cc2404">subscribe</a>(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#af3b44da31ac6d0225db855250722c92a">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#aac807806fb5ed86456b47b8b2898a729">unsubscribe</a>(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">inline</span><span class="mlabel">virtual</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html#aa2752779731f4902b07ec96fa4b941e9">vmult</a>(distributedCPUVec&lt; double &gt; &amp;Ax, distributedCPUVec&lt; double &gt; &amp;x)</td><td class="entry"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">poissonSolverProblem</a></li>  </ul>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1poisson_solver_problem-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt; Class Template Reference</div></div>
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+
+<p>poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. FEOrder template parameter is used in conjunction with FEOrderElectro to determine the order of the Gauss quadrature rule  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="poisson_solver_problem_8h_source.html">poissonSolverProblem.h</a>&gt;</code></p>
+<div class="dynheader">
+Inheritance diagram for dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;:</div>
+<div class="dyncontent">
+ <div class="center">
+  <img src="classdftfe_1_1poisson_solver_problem.png" usemap="#dftfe::poissonSolverProblem_3C_20FEOrder_2C_20FEOrderElectro_20_3E_map" alt=""/>
+  <map id="dftfe::poissonSolverProblem_3C_20FEOrder_2C_20FEOrderElectro_20_3E_map" name="dftfe::poissonSolverProblem_3C_20FEOrder_2C_20FEOrderElectro_20_3E_map">
+<area href="classdftfe_1_1dealii_linear_solver_problem.html" title="Abstract class for linear solve problems to be used with the dealiiLinearSolver interface." alt="dftfe::dealiiLinearSolverProblem" shape="rect" coords="0,0,342,24"/>
+  </map>
+</div></div>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ad04efb96d4e69c663f8a13605a80ea5f" id="r_ad04efb96d4e69c663f8a13605a80ea5f"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad04efb96d4e69c663f8a13605a80ea5f">poissonSolverProblem</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm</a>)</td></tr>
+<tr class="memdesc:ad04efb96d4e69c663f8a13605a80ea5f"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:ad04efb96d4e69c663f8a13605a80ea5f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a208add694f68451e4d7dadb63ee24782" id="r_a208add694f68451e4d7dadb63ee24782"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a208add694f68451e4d7dadb63ee24782">clear</a> ()</td></tr>
+<tr class="memdesc:a208add694f68451e4d7dadb63ee24782"><td class="mdescLeft">&#160;</td><td class="mdescRight">clears all datamembers and reset to original state.  <br /></td></tr>
+<tr class="separator:a208add694f68451e4d7dadb63ee24782"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:a1bcb5a0b762691c3fe701a159516a914" id="r_a1bcb5a0b762691c3fe701a159516a914"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1bcb5a0b762691c3fe701a159516a914">d_isFastConstraintsInitialized</a></td></tr>
+<tr class="separator:a1bcb5a0b762691c3fe701a159516a914"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a24e1fc185ed789c3dc45ab2fbf500d52" id="r_a24e1fc185ed789c3dc45ab2fbf500d52"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a24e1fc185ed789c3dc45ab2fbf500d52">mpi_communicator</a></td></tr>
+<tr class="separator:a24e1fc185ed789c3dc45ab2fbf500d52"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8c1d87f1b68f2837dcbc6dcf2093de30" id="r_a8c1d87f1b68f2837dcbc6dcf2093de30"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8c1d87f1b68f2837dcbc6dcf2093de30">n_mpi_processes</a></td></tr>
+<tr class="separator:a8c1d87f1b68f2837dcbc6dcf2093de30"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af3b44da31ac6d0225db855250722c92a" id="r_af3b44da31ac6d0225db855250722c92a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af3b44da31ac6d0225db855250722c92a">this_mpi_process</a></td></tr>
+<tr class="separator:af3b44da31ac6d0225db855250722c92a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7251bebe2be06bbe022100b30d4cc191" id="r_a7251bebe2be06bbe022100b30d4cc191"><td class="memItemLeft" align="right" valign="top">dealii::ConditionalOStream&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7251bebe2be06bbe022100b30d4cc191">pcout</a></td></tr>
+<tr class="separator:a7251bebe2be06bbe022100b30d4cc191"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="inherited" name="inherited"></a>
+Additional Inherited Members</h2></td></tr>
+<tr class="inherit_header pub_types_classdftfe_1_1dealii_linear_solver_problem"><td colspan="2" onclick="javascript:dynsection.toggleInherit('pub_types_classdftfe_1_1dealii_linear_solver_problem')"><img src="closed.png" alt="-"/>&#160;Public Types inherited from <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td></tr>
+<tr class="memitem:a96907b7dde61d2be894abfe09d4c0a75 inherit pub_types_classdftfe_1_1dealii_linear_solver_problem" id="r_a96907b7dde61d2be894abfe09d4c0a75"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> dealii::types::global_dof_index&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">size_type</a></td></tr>
+<tr class="memdesc:a96907b7dde61d2be894abfe09d4c0a75 inherit pub_types_classdftfe_1_1dealii_linear_solver_problem"><td class="mdescLeft">&#160;</td><td class="mdescRight">typedef declaration needed by dealii  <br /></td></tr>
+<tr class="separator:a96907b7dde61d2be894abfe09d4c0a75 inherit pub_types_classdftfe_1_1dealii_linear_solver_problem"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><div class="compoundTemplParams">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt;<br />
+class dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</div><p>poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. FEOrder template parameter is used in conjunction with FEOrderElectro to determine the order of the Gauss quadrature rule </p>
+<dl class="section author"><dt>Author</dt><dd>Shiva Rudraraju, Phani Motamarri, Sambit Das </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ad04efb96d4e69c663f8a13605a80ea5f" name="ad04efb96d4e69c663f8a13605a80ea5f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad04efb96d4e69c663f8a13605a80ea5f">&#9670;&#160;</a></span>poissonSolverProblem()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::poissonSolverProblem </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a080f87858752f6e4e1df13c8531e310c" name="a080f87858752f6e4e1df13c8531e310c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a080f87858752f6e4e1df13c8531e310c">&#9670;&#160;</a></span>AX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::AX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrixFreeData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cell_range</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>required for the cell_loop operation in dealii's MatrixFree class </p>
+
+</div>
+</div>
+<a id="a208add694f68451e4d7dadb63ee24782" name="a208add694f68451e4d7dadb63ee24782"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a208add694f68451e4d7dadb63ee24782">&#9670;&#160;</a></span>clear()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::clear </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>clears all datamembers and reset to original state. </p>
+
+</div>
+</div>
+<a id="a2db6195ac0129cd852cff44c06262965" name="a2db6195ac0129cd852cff44c06262965"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2db6195ac0129cd852cff44c06262965">&#9670;&#160;</a></span>computeDiagonalA()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::computeDiagonalA </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute the diagonal of A. </p>
+
+</div>
+</div>
+<a id="a281466439e2358bbe58bafea27f61c06" name="a281466439e2358bbe58bafea27f61c06"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a281466439e2358bbe58bafea27f61c06">&#9670;&#160;</a></span>computeMeanValueConstraint()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::computeMeanValueConstraint </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute mean value constraint which is required in case of fully periodic boundary conditions. </p>
+
+</div>
+</div>
+<a id="a4bd27843fa4d2ff0927abc5a0b93eb2d" name="a4bd27843fa4d2ff0927abc5a0b93eb2d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4bd27843fa4d2ff0927abc5a0b93eb2d">&#9670;&#160;</a></span>computeRhs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::computeRhs </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute right hand side vector for the problem Ax = rhs. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">rhs</td><td>vector for the right hand side values </td></tr>
+  </table>
+  </dd>
+</dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a4edad82ddfed26efcc1d242ca4bf698e">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a298666149f5621be3454f5866e92cb54" name="a298666149f5621be3454f5866e92cb54"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a298666149f5621be3454f5866e92cb54">&#9670;&#160;</a></span>distributeX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::distributeX </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>distribute x to the constrained nodes. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a55759d651b4bcadf7eb57b0b83d546a0">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a07e8773c4f5c9c0bbf58452fc817611b" name="a07e8773c4f5c9c0bbf58452fc817611b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a07e8773c4f5c9c0bbf58452fc817611b">&#9670;&#160;</a></span>getX()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp; <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getX </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>get the reference to x field </p>
+<dl class="section return"><dt>Returns</dt><dd>reference to x field. Assumes x field data structure is already initialized </dd></dl>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a7814f5c0a0aa3ce01057acd4d29f560c">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a5bb985e12bbb1a453d10590799aa97e6" name="a5bb985e12bbb1a453d10590799aa97e6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5bb985e12bbb1a453d10590799aa97e6">&#9670;&#160;</a></span>meanValueConstraintDistribute()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::meanValueConstraintDistribute </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vec</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Mean value constraint distibute. </p>
+
+</div>
+</div>
+<a id="a35336e7f3879e35944e15d1b87908fb2" name="a35336e7f3879e35944e15d1b87908fb2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a35336e7f3879e35944e15d1b87908fb2">&#9670;&#160;</a></span>meanValueConstraintDistributeSlaveToMaster()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::meanValueConstraintDistributeSlaveToMaster </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vec</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Mean value constraint distibute slave to master. </p>
+
+</div>
+</div>
+<a id="a38551ba64c40ea985b96df83ceb0a676" name="a38551ba64c40ea985b96df83ceb0a676"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a38551ba64c40ea985b96df83ceb0a676">&#9670;&#160;</a></span>meanValueConstraintSetZero()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::meanValueConstraintSetZero </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vec</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Mean value constraint set zero. </p>
+
+</div>
+</div>
+<a id="aa4252fce0d7ccd44f2220aef7a217521" name="aa4252fce0d7ccd44f2220aef7a217521"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa4252fce0d7ccd44f2220aef7a217521">&#9670;&#160;</a></span>operator!=()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::operator!= </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>val</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>function needed by dealii to mimic SparseMatrix </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#ab505308c2a47b84efddc2298f5d0b141">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="afe95860f258b4ed2a56dedb3fc1ecd61" name="afe95860f258b4ed2a56dedb3fc1ecd61"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afe95860f258b4ed2a56dedb3fc1ecd61">&#9670;&#160;</a></span>precondition_Jacobi()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::precondition_Jacobi </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>omega</em></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Jacobi preconditioning. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2541479df511b5944bc50bdc84220af1">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="a9c21522795634534fc53bcc14255d493" name="a9c21522795634534fc53bcc14255d493"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9c21522795634534fc53bcc14255d493">&#9670;&#160;</a></span>reinit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::reinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>matrixFreeVectorComponent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>matrixFreeQuadratureComponentRhsDensity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>matrixFreeQuadratureComponentAX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearedChargeValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isComputeDiagonalA</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isComputeMeanValueConstraints</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>smearedNuclearCharges</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isRhoValues</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isGradSmearedChargeRhs</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeGradientComponentId</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>storeSmearedChargeRhs</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>reuseSmearedChargeRhs</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>reinitializeFastConstraints</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>reinitialize data structures for total electrostatic potential solve. </p>
+<p>For Hartree electrostatic potential solve give an empty map to the atoms parameter. </p>
+
+</div>
+</div>
+<a id="a0a57b1ab7a21ed34cd62c73ce3cc2404" name="a0a57b1ab7a21ed34cd62c73ce3cc2404"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0a57b1ab7a21ed34cd62c73ce3cc2404">&#9670;&#160;</a></span>subscribe()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::subscribe </td>
+          <td>(</td>
+          <td class="paramtype">std::atomic&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td>          <td class="paramname"><span class="paramname"><em>validity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>identifier</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>function needed by dealii to mimic SparseMatrix for Jacobi preconditioning </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#abe9cc5ee76771f260dc527db4b4dc159">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="aac807806fb5ed86456b47b8b2898a729" name="aac807806fb5ed86456b47b8b2898a729"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac807806fb5ed86456b47b8b2898a729">&#9670;&#160;</a></span>unsubscribe()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::unsubscribe </td>
+          <td>(</td>
+          <td class="paramtype">std::atomic&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a></td>          <td class="paramname"><span class="paramname"><em>validity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>identifier</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span></span>&#160;) const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>function needed by dealii to mimic SparseMatrix for Jacobi preconditioning </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2adfa6e44f7621deee1024fd19d43cc6">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<a id="aa2752779731f4902b07ec96fa4b941e9" name="aa2752779731f4902b07ec96fa4b941e9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa2752779731f4902b07ec96fa4b941e9">&#9670;&#160;</a></span>vmult()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::vmult </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Ax</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>x</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Compute A matrix multipled by x. </p>
+
+<p>Implements <a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a03582fba7da4265a5f0e7352b65e5f6a">dftfe::dealiiLinearSolverProblem</a>.</p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="aecb72c6cc135ac8c37f232dd341a41c9" name="aecb72c6cc135ac8c37f232dd341a41c9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aecb72c6cc135ac8c37f232dd341a41c9">&#9670;&#160;</a></span>d_atomsPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt;dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;* <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_atomsPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>pointer to map between global dof index in current processor and the atomic charge on that dof </p>
+
+</div>
+</div>
+<a id="a9586ff4f6b76d49f335a82e29f84db10" name="a9586ff4f6b76d49f335a82e29f84db10"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9586ff4f6b76d49f335a82e29f84db10">&#9670;&#160;</a></span>d_basisOperationsPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::shared_ptr&lt; dftfe::basis:: FEBasisOperations&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt; &gt; <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_basisOperationsPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7d5c4d33b09ce10f9547caf885995d76" name="a7d5c4d33b09ce10f9547caf885995d76"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7d5c4d33b09ce10f9547caf885995d76">&#9670;&#160;</a></span>d_cellShapeFunctionGradientIntegralFlattened</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_cellShapeFunctionGradientIntegralFlattened</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>shape function gradient integral storage </p>
+
+</div>
+</div>
+<a id="a0bebde2d89f987624a1d003148517d5e" name="a0bebde2d89f987624a1d003148517d5e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0bebde2d89f987624a1d003148517d5e">&#9670;&#160;</a></span>d_constraintMatrixPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;* <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_constraintMatrixPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>pointer to dealii dealii::AffineConstraints&lt;double&gt; object </p>
+
+</div>
+</div>
+<a id="ad768657044931ff12825f612053f14d1" name="ad768657044931ff12825f612053f14d1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad768657044931ff12825f612053f14d1">&#9670;&#160;</a></span>d_constraintsInfo</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_constraintsInfo</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>duplicate constraints object with flattened maps for faster access </p>
+
+</div>
+</div>
+<a id="a3140e231162eb49dda0e4a5a65836b53" name="a3140e231162eb49dda0e4a5a65836b53"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3140e231162eb49dda0e4a5a65836b53">&#9670;&#160;</a></span>d_diagonalA</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_diagonalA</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for diagonal of the A matrix </p>
+
+</div>
+</div>
+<a id="a1bcb5a0b762691c3fe701a159516a914" name="a1bcb5a0b762691c3fe701a159516a914"></a>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_isFastConstraintsInitialized</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_isGradSmearedChargeRhs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#aa15288b47a579269d5cd69d78742b089">&#9670;&#160;</a></span>d_isMeanValueConstraintComputed</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_isMeanValueConstraintComputed</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>boolean flag to query if mean value constraint datastructures are precomputed </p>
+
+</div>
+</div>
+<a id="ac776ac9d1cfe1542abf5570f358a1862" name="ac776ac9d1cfe1542abf5570f358a1862"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac776ac9d1cfe1542abf5570f358a1862">&#9670;&#160;</a></span>d_isReuseSmearedChargeRhs</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_isReuseSmearedChargeRhs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_isStoreSmearedChargeRhs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#a8aa614c653bd31d05e6629ef3361539a">&#9670;&#160;</a></span>d_matrixFreeDataPtr</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt;3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;* <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_matrixFreeDataPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>pointer to dealii MatrixFree object </p>
+
+</div>
+</div>
+<a id="a015e7f776db9fbc999af2c484fb73240" name="a015e7f776db9fbc999af2c484fb73240"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a015e7f776db9fbc999af2c484fb73240">&#9670;&#160;</a></span>d_matrixFreeQuadratureComponentAX</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_matrixFreeQuadratureComponentAX</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>matrix free quadrature index </p>
+
+</div>
+</div>
+<a id="ac032e893676a48e03ed99e2b9ef88c70" name="ac032e893676a48e03ed99e2b9ef88c70"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac032e893676a48e03ed99e2b9ef88c70">&#9670;&#160;</a></span>d_matrixFreeQuadratureComponentRhsDensity</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_matrixFreeQuadratureComponentRhsDensity</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>matrix free quadrature index </p>
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+</div>
+</div>
+<a id="a258bc9b794467342e66483c731828bf1" name="a258bc9b794467342e66483c731828bf1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a258bc9b794467342e66483c731828bf1">&#9670;&#160;</a></span>d_matrixFreeVectorComponent</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_matrixFreeVectorComponent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>matrix free index required to access the DofHandler and dealii::AffineConstraints&lt;double&gt; objects corresponding to the problem </p>
+
+</div>
+</div>
+<a id="aa7a78180a6978150595909fd80b17793" name="aa7a78180a6978150595909fd80b17793"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa7a78180a6978150595909fd80b17793">&#9670;&#160;</a></span>d_meanValueConstraintNodeId</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>mean value constraints: mean value constrained node </p>
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+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a6d95149e3191d1602e627fe77347c465">&#9670;&#160;</a></span>d_meanValueConstraintProcId</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_meanValueConstraintProcId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>mean value constraints: constrained proc id containing the mean value constrained node </p>
+
+</div>
+</div>
+<a id="aaffe5cee1178daa53bed85e43ffcb8bc" name="aaffe5cee1178daa53bed85e43ffcb8bc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaffe5cee1178daa53bed85e43ffcb8bc">&#9670;&#160;</a></span>d_meanValueConstraintVec</h2>
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_meanValueConstraintVec</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
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+<p>storage for mean value constraint vector </p>
+
+</div>
+</div>
+<a id="a02364d3c7af2f3b51389e744599ca2eb" name="a02364d3c7af2f3b51389e744599ca2eb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a02364d3c7af2f3b51389e744599ca2eb">&#9670;&#160;</a></span>d_rhoValuesPtr</h2>
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+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;* <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_rhoValuesPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+</div><div class="memdoc">
+
+<p>pointer to electron density cell quadrature data </p>
+
+</div>
+</div>
+<a id="a8125cb7bcdb6d845e91bf69126fe283d" name="a8125cb7bcdb6d845e91bf69126fe283d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8125cb7bcdb6d845e91bf69126fe283d">&#9670;&#160;</a></span>d_rhsSmearedCharge</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_rhsSmearedCharge</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+<p>storage for smeared charge rhs in case of total potential solve (doesn't change every scf) </p>
+
+</div>
+</div>
+<a id="ac5a3c7d45bfbca3c4e87cd13da4b4023" name="ac5a3c7d45bfbca3c4e87cd13da4b4023"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac5a3c7d45bfbca3c4e87cd13da4b4023">&#9670;&#160;</a></span>d_smearedChargeGradientComponentId</h2>
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+<table class="mlabels">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_smearedChargeGradientComponentId</td>
+        </tr>
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+<table class="mlabels">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_smearedChargeQuadratureId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#a91a7089ec839e13a203dae71ab6ac00e">&#9670;&#160;</a></span>d_smearedChargeValuesPtr</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt;dealii::CellId, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt;* <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_smearedChargeValuesPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>pointer to smeared charge cell quadrature data </p>
+
+</div>
+</div>
+<a id="ab9ba8054394cc54c8ba3db3075b65979" name="ab9ba8054394cc54c8ba3db3075b65979"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab9ba8054394cc54c8ba3db3075b65979">&#9670;&#160;</a></span>d_xPtr</h2>
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+        </tr>
+      </table>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<p>pointer to the x vector being solved for </p>
+
+</div>
+</div>
+<a id="a24e1fc185ed789c3dc45ab2fbf500d52" name="a24e1fc185ed789c3dc45ab2fbf500d52"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a24e1fc185ed789c3dc45ab2fbf500d52">&#9670;&#160;</a></span>mpi_communicator</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
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+  <td class="mlabels-left">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::n_mpi_processes</td>
+        </tr>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<table class="mlabels">
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+        </tr>
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+<h2 class="memtitle"><span class="permalink"><a href="#af3b44da31ac6d0225db855250722c92a">&#9670;&#160;</a></span>this_mpi_process</h2>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::this_mpi_process</td>
+        </tr>
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+<hr/>The documentation for this class was generated from the following file:<ul>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::pseudoUtils::PeriodicTable::mass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>zval</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac327939e53776d2fa9b8736042b4f181" name="ac327939e53776d2fa9b8736042b4f181"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac327939e53776d2fa9b8736042b4f181">&#9670;&#160;</a></span>mass() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::pseudoUtils::PeriodicTable::mass </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>symbol</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab2f86bd20cdb8d62c3d90555d274aafc" name="ab2f86bd20cdb8d62c3d90555d274aafc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab2f86bd20cdb8d62c3d90555d274aafc">&#9670;&#160;</a></span>size()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::pseudoUtils::PeriodicTable::size </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a></td>          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a56c0dd3d4fba24fc42ec38e9311b2b4e" name="a56c0dd3d4fba24fc42ec38e9311b2b4e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a56c0dd3d4fba24fc42ec38e9311b2b4e">&#9670;&#160;</a></span>symbol()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::string dftfe::pseudoUtils::PeriodicTable::symbol </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>zval</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aac0bf60a213cb4b098b624bcf8580203" name="aac0bf60a213cb4b098b624bcf8580203"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac0bf60a213cb4b098b624bcf8580203">&#9670;&#160;</a></span>z()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::pseudoUtils::PeriodicTable::z </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>symbol</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a26c6e2598bece56f45cfc79a4e5a279d" name="a26c6e2598bece56f45cfc79a4e5a279d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a26c6e2598bece56f45cfc79a4e5a279d">&#9670;&#160;</a></span>ptable</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html">Element</a>&gt; dftfe::pseudoUtils::PeriodicTable::ptable</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6e916b4910e1efc6c8434a701b3b7865" name="a6e916b4910e1efc6c8434a701b3b7865"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6e916b4910e1efc6c8434a701b3b7865">&#9670;&#160;</a></span>zmap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;std::string, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::pseudoUtils::PeriodicTable::zmap</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_periodic_table_8h_source.html">PeriodicTable.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+</html>
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+</div>
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+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::runParameters Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1run_parameters.html">dftfe::runParameters</a>, including all inherited members.</p>
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+</div>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pub-attribs">Public Attributes</a> &#124;
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+<a href="classdftfe_1_1run_parameters-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::runParameters Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Namespace which declares the input outer run parameters.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="run_parameters_8h_source.html">runParameters.h</a>&gt;</code></p>
+<table class="memberdecls">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::runParameters::useDevice</td>
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+</div><div class="memdoc">
+
+</div>
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+<a id="ab314512c525e384fc68e75d9346faaa4" name="ab314512c525e384fc68e75d9346faaa4"></a>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::runParameters::verbosity</td>
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+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="run_parameters_8h_source.html">runParameters.h</a></li>
+</ul>
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+  <div class="headertitle"><div class="title">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; Member List</div></div>
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+<div class="contents">
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+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, including all inherited members.</p>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a70645e6919511fc3d2aaa15952e31b09">mappedGroupSend2</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#aaa6d79b71219ac3a3d8681ec616396fb">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#ac40154f02e5751d14f9cbd72c510b19e">mpi_offsets0</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a34ae8add8583a57b9019fd5c46f1b452">mpi_offsets1</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a4c2c5835debfa6aa3ff5a3768d0ad556">mpi_scatter_offset</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#af2ef6dbf70bb8373b6e6dffdacbeec2b">mpi_scatterGrad_offset</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a6be55f547bbf5354210a1921ec9d985e">mpiGrad_offsets1</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a1305e069102045fb4decf3a36f96b638">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#ae61cbeff4f8597b5a4ba8b163c44256a">numSymm</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a415d0dafdf0a0c9f4ce99b79c2064aa8">numSymmUnderGroup</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#ab43f2d1d1e5e559c30e345ce42c8d2f2">ownerProcGlobal</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a55cff1c962e2802258c04a21373e07f8">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a52c783f143e964c4d720a485a252a04d">recv_buf_size</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a326bbe30b56f3bfeb906d837523a737d">recv_size</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a919a6f64aa29b24b66fd94ce924f56f9">recv_size0</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#af7f98af34dd8c2bbc2809fdbfe29add6">recv_size1</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#ae46fe44eaf2ff6bcb5ef9d8b5378d34f">recvdData0</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a22a15085d2893da7151ed2ec4740021e">recvdData1</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a0fe8790a704e53aa67fa857da93b55b2">recvdData2</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a2819e3c472ea569cac3cb56f898947cd">recvdData3</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a7c55f29c431dfc2b38a50fbcc97bb4b7">recvGrad_size1</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#af00dcd10a171d869b4131e4317806e0e">rhoRecvd</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a7f5ab4c05dd25bf1b576bb30a626fc42">send_buf_size</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#aa9fb3877dbb6912aecb8abf37b1f9ff5">send_scatter_size</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a22639f9e288ab00c01e5bb4360368352">send_scatterGrad_size</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a556d7787d6fddc47747b3f1322865ae8">symmetryClass</a>(dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; *_dftPtr, const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;_interpoolcomm)</td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a290a69bbe903b6609d89e6511b83cf25">symmMat</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a46466852e99f377c56a1c34704fa7e4a">symmUnderGroup</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#af63a8a4d81770793af41defa7a8b74e2">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#ad99163d42de55e3611d84bc6c82fa3b4">totPoints</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html#a0bf8137b0bf69eacd60417cc53a3f83e">translation</a></td><td class="entry"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+<title>DFT-FE: dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; Class Template Reference</title>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1symmetry_class.html">symmetryClass</a></li>  </ul>
+</div>
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+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
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+<a href="#friends">Friends</a> &#124;
+<a href="classdftfe_1_1symmetry_class-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="symmetry_8h_source.html">symmetry.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a556d7787d6fddc47747b3f1322865ae8" id="r_a556d7787d6fddc47747b3f1322865ae8"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a556d7787d6fddc47747b3f1322865ae8">symmetryClass</a> (<a class="el" href="classdftfe_1_1dft_class.html">dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">_dftPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">_interpoolcomm</a>)</td></tr>
+<tr class="separator:a556d7787d6fddc47747b3f1322865ae8"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4eb709ef846654d529d871d4f28fa30a" id="r_a4eb709ef846654d529d871d4f28fa30a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4eb709ef846654d529d871d4f28fa30a">initSymmetry</a> ()</td></tr>
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+<tr class="separator:a923fb69cbaf84f938713a65e4c96f65a"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:a8d58acc3cbc12c3bfd33a4da5f5576b2" id="r_a8d58acc3cbc12c3bfd33a4da5f5576b2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8d58acc3cbc12c3bfd33a4da5f5576b2">clearMaps</a> ()</td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
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+<tr class="separator:a7c55f29c431dfc2b38a50fbcc97bb4b7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="friends" name="friends"></a>
+Friends</h2></td></tr>
+<tr class="memitem:a1d36a89b82e9854f2cc09882b337012b" id="r_a1d36a89b82e9854f2cc09882b337012b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">class</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1d36a89b82e9854f2cc09882b337012b">dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td></tr>
+<tr class="separator:a1d36a89b82e9854f2cc09882b337012b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><div class="compoundTemplParams">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt;<br />
+class dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</div><p>density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries </p>
+<dl class="section author"><dt>Author</dt><dd>Krishnendu Ghosh, <a href="#" onclick="location.href='mai'+'lto:'+'kri'+'sg'+'@um'+'ic'+'h.e'+'du'; return false;">krisg<span class="obfuscator">.nosp@m.</span>@umi<span class="obfuscator">.nosp@m.</span>ch.ed<span class="obfuscator">.nosp@m.</span>u</a> </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a556d7787d6fddc47747b3f1322865ae8" name="a556d7787d6fddc47747b3f1322865ae8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a556d7787d6fddc47747b3f1322865ae8">&#9670;&#160;</a></span>symmetryClass()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::symmetryClass </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1dft_class.html">dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>_dftPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>_interpoolcomm</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>symmetryClass constructor </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a8d58acc3cbc12c3bfd33a4da5f5576b2" name="a8d58acc3cbc12c3bfd33a4da5f5576b2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8d58acc3cbc12c3bfd33a4da5f5576b2">&#9670;&#160;</a></span>clearMaps()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::clearMaps </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Wipes out mapping tables between relaxation steps </p>
+
+</div>
+</div>
+<a id="a923fb69cbaf84f938713a65e4c96f65a" name="a923fb69cbaf84f938713a65e4c96f65a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a923fb69cbaf84f938713a65e4c96f65a">&#9670;&#160;</a></span>computeAndSymmetrize_rhoOut()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeAndSymmetrize_rhoOut </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>computes total density by summing over all the symmetry transformed points </p>
+
+</div>
+</div>
+<a id="acfa44b9463428b03aea8d9046005f6b3" name="acfa44b9463428b03aea8d9046005f6b3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acfa44b9463428b03aea8d9046005f6b3">&#9670;&#160;</a></span>computeLocalrhoOut()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computeLocalrhoOut </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>computes density at all the transformed points received from other processors and scatters the density back to the corresponding processors </p>
+
+</div>
+</div>
+<a id="a1585560991e1d68f7918a845d4d324e2" name="a1585560991e1d68f7918a845d4d324e2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1585560991e1d68f7918a845d4d324e2">&#9670;&#160;</a></span>crys2cart()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Point&lt; 3 &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::crys2cart </td>
+          <td>(</td>
+          <td class="paramtype">dealii::Point&lt; 3 &gt;</td>          <td class="paramname"><span class="paramname"><em>p</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>flag</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>quick snippet to go back and forth between crystal and cartesian coordinates </p><dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">p</td><td>point that is to be transformed </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">flag</td><td>type of coordinate transformation, 1 takes crys. to cart. -1 takes cart. to crys. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a4eb709ef846654d529d871d4f28fa30a" name="a4eb709ef846654d529d871d4f28fa30a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4eb709ef846654d529d871d4f28fa30a">&#9670;&#160;</a></span>initSymmetry()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::initSymmetry </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Main driver routine to generate and communicate mapping tables </p>
+
+</div>
+</div>
+<h2 class="groupheader">Friends And Related Symbol Documentation</h2>
+<a id="a1d36a89b82e9854f2cc09882b337012b" name="a1d36a89b82e9854f2cc09882b337012b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1d36a89b82e9854f2cc09882b337012b">&#9670;&#160;</a></span>dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">friend</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">class</a> <a class="el" href="classdftfe_1_1dft_class.html">dftClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">friend</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a6200868efbeb3c1c71602a39857e341f" name="a6200868efbeb3c1c71602a39857e341f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6200868efbeb3c1c71602a39857e341f">&#9670;&#160;</a></span>cellMapTable</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, std::vector&lt;std::tuple&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::cellMapTable</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Data members required for storing mapping tables locally </p>
+
+</div>
+</div>
+<a id="a639abcf56fda05e893f91de5fd425bb1" name="a639abcf56fda05e893f91de5fd425bb1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a639abcf56fda05e893f91de5fd425bb1">&#9670;&#160;</a></span>computing_timer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::TimerOutput <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::computing_timer</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>compute-time logger </p>
+
+</div>
+</div>
+<a id="aa4439cb1cb4336c38849f5a5dcd7dbe6" name="aa4439cb1cb4336c38849f5a5dcd7dbe6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa4439cb1cb4336c38849f5a5dcd7dbe6">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>parallel objects </p>
+
+</div>
+</div>
+<a id="a54ce05613be0900329e5c5be0d5aa599" name="a54ce05613be0900329e5c5be0d5aa599"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a54ce05613be0900329e5c5be0d5aa599">&#9670;&#160;</a></span>dealIICellId</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::dealIICellId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0fc954e6110d64b5b49d8c01caade3cc" name="a0fc954e6110d64b5b49d8c01caade3cc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0fc954e6110d64b5b49d8c01caade3cc">&#9670;&#160;</a></span>dftPtr</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_class.html">dftClass</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;* <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::dftPtr</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8428d82272aedc9144733b23121f75c4" name="a8428d82272aedc9144733b23121f75c4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8428d82272aedc9144733b23121f75c4">&#9670;&#160;</a></span>FE</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::FE_Q&lt;3&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::FE</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>dealii based FE data structres </p>
+
+</div>
+</div>
+<a id="aefd2a33e36f1bbc9c79fc4be89b8208a" name="aefd2a33e36f1bbc9c79fc4be89b8208a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aefd2a33e36f1bbc9c79fc4be89b8208a">&#9670;&#160;</a></span>globalCellId</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::globalCellId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae9524c9a0f054549613223b4cdbc1e73" name="ae9524c9a0f054549613223b4cdbc1e73"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae9524c9a0f054549613223b4cdbc1e73">&#9670;&#160;</a></span>gradRhoRecvd</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::gradRhoRecvd</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af060f172599f57841611d1b188b910f4" name="af060f172599f57841611d1b188b910f4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af060f172599f57841611d1b188b910f4">&#9670;&#160;</a></span>groupOffsets</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::groupOffsets</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a050daa7d50c190253aa27bc457fab848" name="a050daa7d50c190253aa27bc457fab848"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a050daa7d50c190253aa27bc457fab848">&#9670;&#160;</a></span>interpoolcomm</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::interpoolcomm</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6e8f4bc5aafc5a0743f2bfffbee484ad" name="a6e8f4bc5aafc5a0743f2bfffbee484ad"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6e8f4bc5aafc5a0743f2bfffbee484ad">&#9670;&#160;</a></span>mappedGroup</h2>
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+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;std::tuple&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mappedGroup</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae51d7383fdd64f35f7c1804d05d11a4b" name="ae51d7383fdd64f35f7c1804d05d11a4b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae51d7383fdd64f35f7c1804d05d11a4b">&#9670;&#160;</a></span>mappedGroupRecvd0</h2>
+
+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mappedGroupRecvd0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a31ff35cc1724d819a43ccb33a0511f99" name="a31ff35cc1724d819a43ccb33a0511f99"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a31ff35cc1724d819a43ccb33a0511f99">&#9670;&#160;</a></span>mappedGroupRecvd1</h2>
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+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mappedGroupRecvd1</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab7ac9004941a068371251cc4cb61d695" name="ab7ac9004941a068371251cc4cb61d695"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab7ac9004941a068371251cc4cb61d695">&#9670;&#160;</a></span>mappedGroupRecvd2</h2>
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+<div class="memitem">
+<div class="memproto">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mappedGroupRecvd2</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4a6d28c8f74d8d4c50992389fc1d0450" name="a4a6d28c8f74d8d4c50992389fc1d0450"></a>
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+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mappedGroupSend0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Data members required for communicating mapping tables </p>
+
+</div>
+</div>
+<a id="a181c9a2b5802e17f43e106723dc4b812" name="a181c9a2b5802e17f43e106723dc4b812"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a181c9a2b5802e17f43e106723dc4b812">&#9670;&#160;</a></span>mappedGroupSend1</h2>
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+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mappedGroupSend1</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a70645e6919511fc3d2aaa15952e31b09" name="a70645e6919511fc3d2aaa15952e31b09"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a70645e6919511fc3d2aaa15952e31b09">&#9670;&#160;</a></span>mappedGroupSend2</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mappedGroupSend2</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaa6d79b71219ac3a3d8681ec616396fb" name="aaa6d79b71219ac3a3d8681ec616396fb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaa6d79b71219ac3a3d8681ec616396fb">&#9670;&#160;</a></span>mpi_communicator</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac40154f02e5751d14f9cbd72c510b19e" name="ac40154f02e5751d14f9cbd72c510b19e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac40154f02e5751d14f9cbd72c510b19e">&#9670;&#160;</a></span>mpi_offsets0</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mpi_offsets0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a34ae8add8583a57b9019fd5c46f1b452" name="a34ae8add8583a57b9019fd5c46f1b452"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a34ae8add8583a57b9019fd5c46f1b452">&#9670;&#160;</a></span>mpi_offsets1</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mpi_offsets1</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4c2c5835debfa6aa3ff5a3768d0ad556" name="a4c2c5835debfa6aa3ff5a3768d0ad556"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4c2c5835debfa6aa3ff5a3768d0ad556">&#9670;&#160;</a></span>mpi_scatter_offset</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
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+<table class="mlabels">
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+<table class="mlabels">
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+<table class="mlabels">
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+<table class="mlabels">
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+<table class="mlabels">
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+<table class="mlabels">
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+<h2 class="memtitle"><span class="permalink"><a href="#af7f98af34dd8c2bbc2809fdbfe29add6">&#9670;&#160;</a></span>recv_size1</h2>
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+<table class="mlabels">
+  <tr>
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+      <table class="memname">
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+        </tr>
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+</div>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::recvdData0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a22a15085d2893da7151ed2ec4740021e">&#9670;&#160;</a></span>recvdData1</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::recvdData1</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#a0fe8790a704e53aa67fa857da93b55b2">&#9670;&#160;</a></span>recvdData2</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::recvdData2</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a2819e3c472ea569cac3cb56f898947cd">&#9670;&#160;</a></span>recvdData3</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::recvdData3</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a7c55f29c431dfc2b38a50fbcc97bb4b7">&#9670;&#160;</a></span>recvGrad_size1</h2>
+
+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::recvGrad_size1</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af00dcd10a171d869b4131e4317806e0e" name="af00dcd10a171d869b4131e4317806e0e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af00dcd10a171d869b4131e4317806e0e">&#9670;&#160;</a></span>rhoRecvd</h2>
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+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::rhoRecvd</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7f5ab4c05dd25bf1b576bb30a626fc42" name="a7f5ab4c05dd25bf1b576bb30a626fc42"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7f5ab4c05dd25bf1b576bb30a626fc42">&#9670;&#160;</a></span>send_buf_size</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::send_buf_size</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa9fb3877dbb6912aecb8abf37b1f9ff5" name="aa9fb3877dbb6912aecb8abf37b1f9ff5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa9fb3877dbb6912aecb8abf37b1f9ff5">&#9670;&#160;</a></span>send_scatter_size</h2>
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::send_scatter_size</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a22639f9e288ab00c01e5bb4360368352" name="a22639f9e288ab00c01e5bb4360368352"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a22639f9e288ab00c01e5bb4360368352">&#9670;&#160;</a></span>send_scatterGrad_size</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::send_scatterGrad_size</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a290a69bbe903b6609d89e6511b83cf25" name="a290a69bbe903b6609d89e6511b83cf25"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a290a69bbe903b6609d89e6511b83cf25">&#9670;&#160;</a></span>symmMat</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::symmMat</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Space group symmetry related data </p>
+
+</div>
+</div>
+<a id="a46466852e99f377c56a1c34704fa7e4a" name="a46466852e99f377c56a1c34704fa7e4a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a46466852e99f377c56a1c34704fa7e4a">&#9670;&#160;</a></span>symmUnderGroup</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::symmUnderGroup</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af63a8a4d81770793af41defa7a8b74e2" name="af63a8a4d81770793af41defa7a8b74e2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af63a8a4d81770793af41defa7a8b74e2">&#9670;&#160;</a></span>this_mpi_process</h2>
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+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad99163d42de55e3611d84bc6c82fa3b4" name="ad99163d42de55e3611d84bc6c82fa3b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad99163d42de55e3611d84bc6c82fa3b4">&#9670;&#160;</a></span>totPoints</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::totPoints</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Data sizes and offsets required for MPI scattering and gathering of mapping tables and symmetrized density They have to be data members since the same sizes and offsets are used in both communication mapping tables and symmetrized density </p>
+
+</div>
+</div>
+<a id="a0bf8137b0bf69eacd60417cc53a3f83e" name="a0bf8137b0bf69eacd60417cc53a3f83e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0bf8137b0bf69eacd60417cc53a3f83e">&#9670;&#160;</a></span>translation</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::translation[500][3]</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="symmetry_8h_source.html">symmetry.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/classdftfe_1_1triangulation_manager-members.html b/classdftfe_1_1triangulation_manager-members.html
new file mode 100644
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+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<script type="text/javascript" src="jquery.js"></script>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<!-- iframe showing the search results (closed by default) -->
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+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1triangulation_manager.html">triangulationManager</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::triangulationManager Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a5f788b4faeea455b1d920b401c1bbad7">checkConstraintsConsistency</a>(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a565b8a3f11c4962037a7c40898785278">checkPeriodicSurfaceRefinementConsistency</a>(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#aa90dac50d71790340cf4c329d247167a">computing_timer</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a662de7ec8d3fbe57cdb460133871d803">consistentPeriodicBoundaryRefinement</a>(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, std::vector&lt; unsigned int &gt; &amp;locallyOwnedCellsRefineFlags, std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellRefineFlagMapLocal)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a2d1473eae700b826bdbb23fe0cf57924">d_atomPositions</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a43aa4bd97498497a974f27a63c24ea10">d_dftParams</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a2b18b24ae519a7428280fe7eb21aaa12">d_domainBoundingVectors</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a46a63ae6926ead6c1705e070fae8d2d3">d_FEOrder</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#ad8d8dd15417c5dec2f6e63ca316268ae">d_imageAtomPositions</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a13ef0f0ec4ac277f48e58e1727354d1d">d_imageIds</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a9feefd6d3da3f8af09485fad39f24af3">d_max_refinement_steps</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#ad0a4176cce3cd85089b0ec956ced8a6a">d_mpiCommParent</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#af10e6e70c694c568d134b544db077beb">d_nearestAtomDistances</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a15ae414eb53bdbc0c6299cd93a2d50d6">d_parallelTriaCurrentRefinement</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#af848e84bbbbf907e2376833985ed0c6e">d_parallelTriangulationMoved</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a8e378e596831bf6e65f80e7c9a4e082a">d_parallelTriangulationUnmoved</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a961687232b06e134ea227a6150e5f63e">d_serialTriaCurrentRefinement</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#ab38608e407114cee6e0367a7e72abaf0">d_serialTriangulationUnmoved</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a6db96c0b47b43986e69ad03e5a067fd9">generateAutomaticMeshApriori</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, const std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;eigenVectorsArrayIn, const unsigned int FEOrder)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a63613fb68f1bf29670d7c094cc117fde">generateCoarseMesh</a>(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a35ab10e7f2b9c99ed596ede370916b16">generateCoarseMeshesForRestart</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imageAtomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;nearestAtomDistances, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, const bool generateSerialTria)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#ae298d2a96256b8bd015c597049d33303">generateMesh</a>(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;serialTriangulation, const bool generateSerialTria=false)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a5e8b6aaf180aba7d8e3182786f676e7a">generateResetMeshes</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, const bool generateSerialTria)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#ae604ea69dd2af486a4b0dfe81588e85e">generateSerialUnmovedAndParallelMovedUnmovedMesh</a>(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imageAtomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;nearestAtomDistances, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, const bool generateSerialTria)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a0e8b0eff1f03b6da4e2bd43fdf97744f">getParallelMeshMoved</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a5390458da1af98472f7aaaf579fa25e8">getParallelMeshUnmoved</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#ad9084fa7531268e66d8b14735e1dbd73">getSerialMeshUnmoved</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a7bc5ece7beae224ae659dc10a9b033ea">interBandGroupComm</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a1954e08d84b8b81a0b18c64ec6fbe319">interpoolcomm</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a6b6fe245e9ffd6a9f5e278e7e2436805">loadSupportTriangulations</a>(std::string path)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a00b82059f0d591e5a7cbf4bf949f229c">loadTriangulationsSolutionVectors</a>(std::string path, const unsigned int feOrder, const unsigned int nComponents, std::vector&lt; distributedCPUVec&lt; double &gt; * &gt; &amp;solutionVectors)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#ac7a0f860d42e7828312e2511785deb69">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#abe2ac751c2ed525e55e34fce1d071f3b">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a72776d0b60f11e1bf59380c58f13899a">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a8141ec28ab876d9b78f0e53c6f929e98">refinementAlgorithmA</a>(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, std::vector&lt; unsigned int &gt; &amp;locallyOwnedCellsRefineFlags, std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellRefineFlagMapLocal, const bool smoothenCellsOnPeriodicBoundary=false, const double smootheningFactor=2.0)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a48ab7214b9743b44274cafc2040d20ba">refineSerialMesh</a>(const std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellRefineFlagMapLocal, const MPI_Comm &amp;mpi_comm, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;serialTriangulation, const dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, std::vector&lt; bool &gt; &amp;serialTriaCurrentRefinement)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a8d10e3842e326bd523d3d9401038ce32">resetMesh</a>(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulationA, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulationB)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a5403284760785c6ce4c9ea9a92c7d296">saveSupportTriangulations</a>(std::string path)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a40210727e959e453c3f51950816a4a27">saveTriangulationsSolutionVectors</a>(std::string path, const unsigned int feOrder, const unsigned int nComponents, const std::vector&lt; const distributedCPUVec&lt; double &gt; * &gt; &amp;solutionVectors, const MPI_Comm &amp;interpoolComm, const MPI_Comm &amp;interBandGroupComm)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a58a4dc9645a643fc91f99882e12e9692">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#a17674b06487db0d720498947732c0f18">triangulationManager</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;interpoolcomm, const MPI_Comm &amp;interBandGroupComm, const unsigned int FEOrder, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html#aeeeb378e19dc801a35671951bbfb9a66">~triangulationManager</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1triangulation_manager.html">triangulationManager</a></li>  </ul>
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+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1triangulation_manager-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::triangulationManager Class Reference</div></div>
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+<div class="contents">
+
+<p>This class generates and stores adaptive finite element meshes for the real-space dft problem.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="triangulation_manager_8h_source.html">triangulationManager.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a17674b06487db0d720498947732c0f18" id="r_a17674b06487db0d720498947732c0f18"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a17674b06487db0d720498947732c0f18">triangulationManager</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="#a1954e08d84b8b81a0b18c64ec6fbe319">interpoolcomm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="#a7bc5ece7beae224ae659dc10a9b033ea">interBandGroupComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a17674b06487db0d720498947732c0f18"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:a17674b06487db0d720498947732c0f18"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aeeeb378e19dc801a35671951bbfb9a66" id="r_aeeeb378e19dc801a35671951bbfb9a66"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aeeeb378e19dc801a35671951bbfb9a66">~triangulationManager</a> ()</td></tr>
+<tr class="separator:aeeeb378e19dc801a35671951bbfb9a66"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae604ea69dd2af486a4b0dfe81588e85e" id="r_ae604ea69dd2af486a4b0dfe81588e85e"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae604ea69dd2af486a4b0dfe81588e85e">generateSerialUnmovedAndParallelMovedUnmovedMesh</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;atomLocations, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">imageAtomLocations</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nearestAtomDistances</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">generateSerialTria</a>)</td></tr>
+<tr class="memdesc:ae604ea69dd2af486a4b0dfe81588e85e"><td class="mdescLeft">&#160;</td><td class="mdescRight">generates parallel moved and unmoved meshes, and serial unmoved mesh.  <br /></td></tr>
+<tr class="separator:ae604ea69dd2af486a4b0dfe81588e85e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a35ab10e7f2b9c99ed596ede370916b16" id="r_a35ab10e7f2b9c99ed596ede370916b16"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a35ab10e7f2b9c99ed596ede370916b16">generateCoarseMeshesForRestart</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;atomLocations, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">imageAtomLocations</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nearestAtomDistances</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">generateSerialTria</a>)</td></tr>
+<tr class="memdesc:a35ab10e7f2b9c99ed596ede370916b16"><td class="mdescLeft">&#160;</td><td class="mdescRight">generates the coarse meshes for restart.  <br /></td></tr>
+<tr class="separator:a35ab10e7f2b9c99ed596ede370916b16"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6db96c0b47b43986e69ad03e5a067fd9" id="r_a6db96c0b47b43986e69ad03e5a067fd9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6db96c0b47b43986e69ad03e5a067fd9">generateAutomaticMeshApriori</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">eigenVectorsArrayIn</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>)</td></tr>
+<tr class="memdesc:a6db96c0b47b43986e69ad03e5a067fd9"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns generates A-posteriori refined mesh  <br /></td></tr>
+<tr class="separator:a6db96c0b47b43986e69ad03e5a067fd9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad9084fa7531268e66d8b14735e1dbd73" id="r_ad9084fa7531268e66d8b14735e1dbd73"><td class="memItemLeft" align="right" valign="top">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad9084fa7531268e66d8b14735e1dbd73">getSerialMeshUnmoved</a> ()</td></tr>
+<tr class="memdesc:ad9084fa7531268e66d8b14735e1dbd73"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns constant reference to serial unmoved triangulation  <br /></td></tr>
+<tr class="separator:ad9084fa7531268e66d8b14735e1dbd73"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0e8b0eff1f03b6da4e2bd43fdf97744f" id="r_a0e8b0eff1f03b6da4e2bd43fdf97744f"><td class="memItemLeft" align="right" valign="top">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a0e8b0eff1f03b6da4e2bd43fdf97744f">getParallelMeshMoved</a> ()</td></tr>
+<tr class="memdesc:a0e8b0eff1f03b6da4e2bd43fdf97744f"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns reference to parallel moved triangulation  <br /></td></tr>
+<tr class="separator:a0e8b0eff1f03b6da4e2bd43fdf97744f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a5390458da1af98472f7aaaf579fa25e8" id="r_a5390458da1af98472f7aaaf579fa25e8"><td class="memItemLeft" align="right" valign="top">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a5390458da1af98472f7aaaf579fa25e8">getParallelMeshUnmoved</a> ()</td></tr>
+<tr class="memdesc:a5390458da1af98472f7aaaf579fa25e8"><td class="mdescLeft">&#160;</td><td class="mdescRight">returns constant reference to parallel unmoved triangulation  <br /></td></tr>
+<tr class="separator:a5390458da1af98472f7aaaf579fa25e8"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a8d10e3842e326bd523d3d9401038ce32"><td class="mdescLeft">&#160;</td><td class="mdescRight">resets the vertices of meshB moved to vertices of meshA.  <br /></td></tr>
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+<tr class="separator:a5e8b6aaf180aba7d8e3182786f676e7a"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a40210727e959e453c3f51950816a4a27"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a00b82059f0d591e5a7cbf4bf949f229c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-methods" name="pri-methods"></a>
+Private Member Functions</h2></td></tr>
+<tr class="memitem:ae298d2a96256b8bd015c597049d33303" id="r_ae298d2a96256b8bd015c597049d33303"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae298d2a96256b8bd015c597049d33303">generateMesh</a> (dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">serialTriangulation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">generateSerialTria</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
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+<tr class="separator:ae298d2a96256b8bd015c597049d33303"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a63613fb68f1bf29670d7c094cc117fde"><td class="mdescLeft">&#160;</td><td class="mdescRight">internal function which generates a coarse mesh which is required for the load function call in restarts.  <br /></td></tr>
+<tr class="separator:a63613fb68f1bf29670d7c094cc117fde"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a662de7ec8d3fbe57cdb460133871d803"><td class="mdescLeft">&#160;</td><td class="mdescRight">internal function which sets refinement flags to have consistent refinement across periodic boundary  <br /></td></tr>
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+<tr class="memitem:a48ab7214b9743b44274cafc2040d20ba" id="r_a48ab7214b9743b44274cafc2040d20ba"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a48ab7214b9743b44274cafc2040d20ba">refineSerialMesh</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cellIdToCellRefineFlagMapLocal</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm</a>, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">serialTriangulation</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">serialTriaCurrentRefinement</a>)</td></tr>
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+<tr class="separator:a72776d0b60f11e1bf59380c58f13899a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa90dac50d71790340cf4c329d247167a" id="r_aa90dac50d71790340cf4c329d247167a"><td class="memItemLeft" align="right" valign="top">dealii::TimerOutput&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa90dac50d71790340cf4c329d247167a">computing_timer</a></td></tr>
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+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>This class generates and stores adaptive finite element meshes for the real-space dft problem. </p>
+<p>The class uses an adpative mesh generation strategy to generate finite element mesh for given domain based on five input parameters: BASE MESH SIZE, ATOM BALL RADIUS, MESH SIZE ATOM BALL, MESH SIZE NEAR ATOM and MAX REFINEMENT STEPS (Refer to utils/dftParameters.cc for their corresponding internal variable names). Additionaly, this class also applies periodicity to mesh. The class stores two types of meshes: moved and unmoved. They are essentially the same meshes, except that we move the nodes of the moved mesh (in the meshMovement class) such that the atoms lie on the nodes. However, once the mesh is moved, dealii has issues using that mesh for further refinement, which is why we also carry an unmoved triangulation.</p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri, Sambit Das, Krishnendu Ghosh </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a17674b06487db0d720498947732c0f18" name="a17674b06487db0d720498947732c0f18"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a17674b06487db0d720498947732c0f18">&#9670;&#160;</a></span>triangulationManager()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::triangulationManager::triangulationManager </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interpoolcomm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>FEOrder</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramname">mpi_comm_domain</td><td>domain decomposition mpi communicator </td></tr>
+    <tr><td class="paramname">interpool_comm</td><td>mpi interpool communicator over k points </td></tr>
+    <tr><td class="paramname">interBandGroupComm</td><td>mpi interpool communicator over band groups </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aeeeb378e19dc801a35671951bbfb9a66" name="aeeeb378e19dc801a35671951bbfb9a66"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeeeb378e19dc801a35671951bbfb9a66">&#9670;&#160;</a></span>~triangulationManager()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::triangulationManager::~triangulationManager </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>triangulationManager destructor </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a5f788b4faeea455b1d920b401c1bbad7" name="a5f788b4faeea455b1d920b401c1bbad7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5f788b4faeea455b1d920b401c1bbad7">&#9670;&#160;</a></span>checkConstraintsConsistency()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::triangulationManager::checkConstraintsConsistency </td>
+          <td>(</td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulation</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>check that FEOrder=1 dofHandler using the triangulation has parallel consistent combined hanging node and periodic constraints </p>
+
+</div>
+</div>
+<a id="a565b8a3f11c4962037a7c40898785278" name="a565b8a3f11c4962037a7c40898785278"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a565b8a3f11c4962037a7c40898785278">&#9670;&#160;</a></span>checkPeriodicSurfaceRefinementConsistency()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::triangulationManager::checkPeriodicSurfaceRefinementConsistency </td>
+          <td>(</td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulation</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>check that triangulation has consistent refinement across periodic boundary including for ghost cells </p>
+
+</div>
+</div>
+<a id="a662de7ec8d3fbe57cdb460133871d803" name="a662de7ec8d3fbe57cdb460133871d803"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a662de7ec8d3fbe57cdb460133871d803">&#9670;&#160;</a></span>consistentPeriodicBoundaryRefinement()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::triangulationManager::consistentPeriodicBoundaryRefinement </td>
+          <td>(</td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>locallyOwnedCellsRefineFlags</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellIdToCellRefineFlagMapLocal</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>internal function which sets refinement flags to have consistent refinement across periodic boundary </p>
+<dl class="section return"><dt>Returns</dt><dd>bool boolean flag is any local cell has refinement flag set </dd></dl>
+
+</div>
+</div>
+<a id="a6db96c0b47b43986e69ad03e5a067fd9" name="a6db96c0b47b43986e69ad03e5a067fd9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6db96c0b47b43986e69ad03e5a067fd9">&#9670;&#160;</a></span>generateAutomaticMeshApriori()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::generateAutomaticMeshApriori </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenVectorsArrayIn</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>FEOrder</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns generates A-posteriori refined mesh </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">dofHandler</td><td>corresponds to starting mesh which has to refined </td></tr>
+    <tr><td class="paramname">parallelTriangulation</td><td>corresponds to starting triangulation </td></tr>
+    <tr><td class="paramname">eigenVectorsArrayIn</td><td>solution vectors used to compute errors in each cell required for refinement </td></tr>
+    <tr><td class="paramname">FEOrder</td><td>finite-element interpolating polynomial </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a63613fb68f1bf29670d7c094cc117fde" name="a63613fb68f1bf29670d7c094cc117fde"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a63613fb68f1bf29670d7c094cc117fde">&#9670;&#160;</a></span>generateCoarseMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::generateCoarseMesh </td>
+          <td>(</td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulation</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>internal function which generates a coarse mesh which is required for the load function call in restarts. </p>
+
+</div>
+</div>
+<a id="a35ab10e7f2b9c99ed596ede370916b16" name="a35ab10e7f2b9c99ed596ede370916b16"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a35ab10e7f2b9c99ed596ede370916b16">&#9670;&#160;</a></span>generateCoarseMeshesForRestart()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::generateCoarseMeshesForRestart </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageAtomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nearestAtomDistances</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>domainBoundingVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>generateSerialTria</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>generates the coarse meshes for restart. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">atomLocations</td><td>vector containing cartesian coordinates at atoms with respect to origin (center of domain). </td></tr>
+    <tr><td class="paramname">imageAtomLocations</td><td>vector containing cartesian coordinates of image atoms with respect to origin. </td></tr>
+    <tr><td class="paramname">domainBoundingVectors</td><td>vector of domain bounding vectors (refer to description of input parameters. </td></tr>
+    <tr><td class="paramname">generateSerialMesh</td><td>bool to toggle to generation of serial tria </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ae298d2a96256b8bd015c597049d33303" name="ae298d2a96256b8bd015c597049d33303"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae298d2a96256b8bd015c597049d33303">&#9670;&#160;</a></span>generateMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::generateMesh </td>
+          <td>(</td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>serialTriangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>generateSerialTria</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>internal function which generates a parallel and serial mesh using a adaptive refinement strategy. </p>
+
+</div>
+</div>
+<a id="a5e8b6aaf180aba7d8e3182786f676e7a" name="a5e8b6aaf180aba7d8e3182786f676e7a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5e8b6aaf180aba7d8e3182786f676e7a">&#9670;&#160;</a></span>generateResetMeshes()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::generateResetMeshes </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>domainBoundingVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>generateSerialTria</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>generates reset meshes to the last mesh generated by auto mesh approach. This is used in Gaussian update of meshes during electrostatics </p>
+
+</div>
+</div>
+<a id="ae604ea69dd2af486a4b0dfe81588e85e" name="ae604ea69dd2af486a4b0dfe81588e85e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae604ea69dd2af486a4b0dfe81588e85e">&#9670;&#160;</a></span>generateSerialUnmovedAndParallelMovedUnmovedMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::generateSerialUnmovedAndParallelMovedUnmovedMesh </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageAtomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nearestAtomDistances</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>domainBoundingVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>generateSerialTria</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>generates parallel moved and unmoved meshes, and serial unmoved mesh. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">atomLocations</td><td>vector containing cartesian coordinates at atoms with respect to origin (center of domain). </td></tr>
+    <tr><td class="paramname">imageAtomLocations</td><td>vector containing cartesian coordinates of image atoms with respect to origin. </td></tr>
+    <tr><td class="paramname">domainBoundingVectors</td><td>vector of domain bounding vectors (refer to description of input parameters. </td></tr>
+    <tr><td class="paramname">generateSerialMesh</td><td>bool to toggle to generation of serial tria </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a0e8b0eff1f03b6da4e2bd43fdf97744f" name="a0e8b0eff1f03b6da4e2bd43fdf97744f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0e8b0eff1f03b6da4e2bd43fdf97744f">&#9670;&#160;</a></span>getParallelMeshMoved()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp; dftfe::triangulationManager::getParallelMeshMoved </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns reference to parallel moved triangulation </p>
+
+</div>
+</div>
+<a id="a5390458da1af98472f7aaaf579fa25e8" name="a5390458da1af98472f7aaaf579fa25e8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5390458da1af98472f7aaaf579fa25e8">&#9670;&#160;</a></span>getParallelMeshUnmoved()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp; dftfe::triangulationManager::getParallelMeshUnmoved </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns constant reference to parallel unmoved triangulation </p>
+
+</div>
+</div>
+<a id="ad9084fa7531268e66d8b14735e1dbd73" name="ad9084fa7531268e66d8b14735e1dbd73"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad9084fa7531268e66d8b14735e1dbd73">&#9670;&#160;</a></span>getSerialMeshUnmoved()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp; dftfe::triangulationManager::getSerialMeshUnmoved </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>returns constant reference to serial unmoved triangulation </p>
+
+</div>
+</div>
+<a id="a6b6fe245e9ffd6a9f5e278e7e2436805" name="a6b6fe245e9ffd6a9f5e278e7e2436805"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b6fe245e9ffd6a9f5e278e7e2436805">&#9670;&#160;</a></span>loadSupportTriangulations()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::loadSupportTriangulations </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>path</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>internal function to de-serialize support triangulations. No solution data is read from them </p>
+
+</div>
+</div>
+<a id="a00b82059f0d591e5a7cbf4bf949f229c" name="a00b82059f0d591e5a7cbf4bf949f229c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a00b82059f0d591e5a7cbf4bf949f229c">&#9670;&#160;</a></span>loadTriangulationsSolutionVectors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::loadTriangulationsSolutionVectors </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>path</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>feOrder</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>nComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solutionVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>de-serialize the triangulations and the associated solution vectors </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">[input]feOrder</td><td>finite element polynomial order of the dofHandler on which solution vectors to be de-serialized are based upon </td></tr>
+    <tr><td class="paramname">[input]nComponents</td><td>number of components of the dofHandler on which solution vectors to be de-serialized are based upon </td></tr>
+    <tr><td class="paramname">[output]solutionVectors</td><td>vector of parallel distributed de-serialized solution vectors. The vector length must match the input vector length used in the call to saveTriangulationSolutionVectors </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a8141ec28ab876d9b78f0e53c6f929e98" name="a8141ec28ab876d9b78f0e53c6f929e98"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8141ec28ab876d9b78f0e53c6f929e98">&#9670;&#160;</a></span>refinementAlgorithmA()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::triangulationManager::refinementAlgorithmA </td>
+          <td>(</td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>locallyOwnedCellsRefineFlags</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellIdToCellRefineFlagMapLocal</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>smoothenCellsOnPeriodicBoundary</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>smootheningFactor</em><span class="paramdefsep"> = </span><span class="paramdefval">2.0</span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>internal function which sets refinement flags based on a custom created algorithm </p>
+<dl class="section return"><dt>Returns</dt><dd>bool boolean flag is any local cell has refinement flag set </dd></dl>
+
+</div>
+</div>
+<a id="a48ab7214b9743b44274cafc2040d20ba" name="a48ab7214b9743b44274cafc2040d20ba"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a48ab7214b9743b44274cafc2040d20ba">&#9670;&#160;</a></span>refineSerialMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::refineSerialMesh </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; dealii::CellId, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellIdToCellRefineFlagMapLocal</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>serialTriangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>serialTriaCurrentRefinement</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>internal function which refines the serial mesh based on refinement flags from parallel mesh. This ensures that we get the same mesh in serial and parallel. </p>
+
+</div>
+</div>
+<a id="a8d10e3842e326bd523d3d9401038ce32" name="a8d10e3842e326bd523d3d9401038ce32"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8d10e3842e326bd523d3d9401038ce32">&#9670;&#160;</a></span>resetMesh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::resetMesh </td>
+          <td>(</td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulationA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>parallelTriangulationB</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>resets the vertices of meshB moved to vertices of meshA. </p>
+
+</div>
+</div>
+<a id="a5403284760785c6ce4c9ea9a92c7d296" name="a5403284760785c6ce4c9ea9a92c7d296"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5403284760785c6ce4c9ea9a92c7d296">&#9670;&#160;</a></span>saveSupportTriangulations()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::saveSupportTriangulations </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>path</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>internal function to serialize support triangulations. No solution data is attached to them </p>
+
+</div>
+</div>
+<a id="a40210727e959e453c3f51950816a4a27" name="a40210727e959e453c3f51950816a4a27"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a40210727e959e453c3f51950816a4a27">&#9670;&#160;</a></span>saveTriangulationsSolutionVectors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::triangulationManager::saveTriangulationsSolutionVectors </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>path</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>feOrder</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>nComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>solutionVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interpoolComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>serialize the triangulations and the associated solution vectors </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">[input]feOrder</td><td>finite element polynomial order of the dofHandler on which solution vectors are based upon </td></tr>
+    <tr><td class="paramname">[input]nComponents</td><td>number of components of the dofHandler on which solution vectors are based upon </td></tr>
+    <tr><td class="paramname">[input]solutionVectors</td><td>vector of parallel distributed solution vectors to be serialized </td></tr>
+    <tr><td class="paramname">[input]interpoolComm</td><td>This communicator is used to ensure serialization happens only in k point pool </td></tr>
+    <tr><td class="paramname">[input]interBandGroupComm</td><td>This communicator to ensure serialization happens only in band group </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="aa90dac50d71790340cf4c329d247167a" name="aa90dac50d71790340cf4c329d247167a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa90dac50d71790340cf4c329d247167a">&#9670;&#160;</a></span>computing_timer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::TimerOutput dftfe::triangulationManager::computing_timer</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2d1473eae700b826bdbb23fe0cf57924" name="a2d1473eae700b826bdbb23fe0cf57924"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2d1473eae700b826bdbb23fe0cf57924">&#9670;&#160;</a></span>d_atomPositions</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; dftfe::triangulationManager::d_atomPositions</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a43aa4bd97498497a974f27a63c24ea10" name="a43aa4bd97498497a974f27a63c24ea10"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a43aa4bd97498497a974f27a63c24ea10">&#9670;&#160;</a></span>d_dftParams</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a>&amp; dftfe::triangulationManager::d_dftParams</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2b18b24ae519a7428280fe7eb21aaa12" name="a2b18b24ae519a7428280fe7eb21aaa12"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2b18b24ae519a7428280fe7eb21aaa12">&#9670;&#160;</a></span>d_domainBoundingVectors</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; dftfe::triangulationManager::d_domainBoundingVectors</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a46a63ae6926ead6c1705e070fae8d2d3" name="a46a63ae6926ead6c1705e070fae8d2d3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a46a63ae6926ead6c1705e070fae8d2d3">&#9670;&#160;</a></span>d_FEOrder</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::triangulationManager::d_FEOrder</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>FEOrder to be used for checking parallel consistency of periodic+hanging node constraints </p>
+
+</div>
+</div>
+<a id="ad8d8dd15417c5dec2f6e63ca316268ae" name="ad8d8dd15417c5dec2f6e63ca316268ae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad8d8dd15417c5dec2f6e63ca316268ae">&#9670;&#160;</a></span>d_imageAtomPositions</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; dftfe::triangulationManager::d_imageAtomPositions</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a13ef0f0ec4ac277f48e58e1727354d1d" name="a13ef0f0ec4ac277f48e58e1727354d1d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a13ef0f0ec4ac277f48e58e1727354d1d">&#9670;&#160;</a></span>d_imageIds</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::triangulationManager::d_imageIds</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9feefd6d3da3f8af09485fad39f24af3" name="a9feefd6d3da3f8af09485fad39f24af3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9feefd6d3da3f8af09485fad39f24af3">&#9670;&#160;</a></span>d_max_refinement_steps</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::triangulationManager::d_max_refinement_steps = 40</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad0a4176cce3cd85089b0ec956ced8a6a" name="ad0a4176cce3cd85089b0ec956ced8a6a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad0a4176cce3cd85089b0ec956ced8a6a">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> dftfe::triangulationManager::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af10e6e70c694c568d134b544db077beb" name="af10e6e70c694c568d134b544db077beb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af10e6e70c694c568d134b544db077beb">&#9670;&#160;</a></span>d_nearestAtomDistances</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; dftfe::triangulationManager::d_nearestAtomDistances</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a15ae414eb53bdbc0c6299cd93a2d50d6" name="a15ae414eb53bdbc0c6299cd93a2d50d6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a15ae414eb53bdbc0c6299cd93a2d50d6">&#9670;&#160;</a></span>d_parallelTriaCurrentRefinement</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>&gt; &gt; dftfe::triangulationManager::d_parallelTriaCurrentRefinement</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
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+<hr/>The documentation for this class was generated from the following file:<ul>
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+</ul>
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+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a>, including all inherited members.</p>
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diff --git a/classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html b/classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-types">Public Types</a> &#124;
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+<a href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
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+
+<p><code>#include &lt;<a class="el" href="_m_p_i_communicator_p2_p_kernels_8h_source.html">MPICommunicatorP2PKernels.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-types" name="pub-types"></a>
+Public Types</h2></td></tr>
+<tr class="memitem:a99e21c46f9ab35c86231b4ec5737fc65" id="r_a99e21c46f9ab35c86231b4ec5737fc65"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a99e21c46f9ab35c86231b4ec5737fc65">SizeTypeVector</a> = <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;</td></tr>
+<tr class="separator:a99e21c46f9ab35c86231b4ec5737fc65"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-static-methods" name="pub-static-methods"></a>
+Static Public Member Functions</h2></td></tr>
+<tr class="memitem:ae1c332046bba50331d950e87f0049248" id="r_ae1c332046bba50331d950e87f0049248"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComm</a> &gt; </td></tr>
+<tr class="memitem:ae1c332046bba50331d950e87f0049248"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#ae1c332046bba50331d950e87f0049248">gatherLocallyOwnedEntriesSendBufferToTargetProcs</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dataArray</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a99e21c46f9ab35c86231b4ec5737fc65">SizeTypeVector</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ownedLocalIndicesForTargetProcs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sendBuffer</a>)</td></tr>
+<tr class="memdesc:ae1c332046bba50331d950e87f0049248"><td class="mdescLeft">&#160;</td><td class="mdescRight">Function template for architecture adaptable gather kernel to send buffer.  <br /></td></tr>
+<tr class="separator:ae1c332046bba50331d950e87f0049248"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6c316c5616cd424ad17ce9eb1b0ac822" id="r_a6c316c5616cd424ad17ce9eb1b0ac822"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComm</a> &gt; </td></tr>
+<tr class="memitem:a6c316c5616cd424ad17ce9eb1b0ac822"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a6c316c5616cd424ad17ce9eb1b0ac822">accumAddLocallyOwnedContrRecvBufferFromTargetProcs</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">recvBuffer</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a99e21c46f9ab35c86231b4ec5737fc65">SizeTypeVector</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ownedLocalIndicesForTargetProcs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> locallyOwnedSize, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> ghostSize, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dataArray</a>)</td></tr>
+<tr class="memdesc:a6c316c5616cd424ad17ce9eb1b0ac822"><td class="mdescLeft">&#160;</td><td class="mdescRight">Function template for architecture adaptable accumlate kernel from recv buffer.  <br /></td></tr>
+<tr class="separator:a6c316c5616cd424ad17ce9eb1b0ac822"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a097cad60d91ece603253bfe014cf7d63" id="r_a097cad60d91ece603253bfe014cf7d63"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </td></tr>
+<tr class="memitem:a097cad60d91ece603253bfe014cf7d63"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a097cad60d91ece603253bfe014cf7d63">copyValueType1ArrToValueType2Arr</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">type1Array</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">type2Array</a>)</td></tr>
+<tr class="memdesc:a097cad60d91ece603253bfe014cf7d63"><td class="mdescLeft">&#160;</td><td class="mdescRight">Function template for copying type1 to type2.  <br /></td></tr>
+<tr class="separator:a097cad60d91ece603253bfe014cf7d63"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Typedef Documentation</h2>
+<a id="a99e21c46f9ab35c86231b4ec5737fc65" name="a99e21c46f9ab35c86231b4ec5737fc65"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a99e21c46f9ab35c86231b4ec5737fc65">&#9670;&#160;</a></span>SizeTypeVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">dftfe::utils::MPICommunicatorP2PKernels</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::SizeTypeVector = <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a6c316c5616cd424ad17ce9eb1b0ac822" name="a6c316c5616cd424ad17ce9eb1b0ac822"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6c316c5616cd424ad17ce9eb1b0ac822">&#9670;&#160;</a></span>accumAddLocallyOwnedContrRecvBufferFromTargetProcs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComm</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">dftfe::utils::MPICommunicatorP2PKernels</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::accumAddLocallyOwnedContrRecvBufferFromTargetProcs </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>recvBuffer</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a99e21c46f9ab35c86231b4ec5737fc65">SizeTypeVector</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>ownedLocalIndicesForTargetProcs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>locallyOwnedSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>ghostSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dataArray</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Function template for architecture adaptable accumlate kernel from recv buffer. </p>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">ValueType</td><td>the type of the number </td></tr>
+    <tr><td class="paramname">memorySpace</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">recvBuffer</td><td></td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">ownedLocalIndicesForTargetProcs</td><td></td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">blockSize</td><td></td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">dataArray</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a097cad60d91ece603253bfe014cf7d63" name="a097cad60d91ece603253bfe014cf7d63"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a097cad60d91ece603253bfe014cf7d63">&#9670;&#160;</a></span>copyValueType1ArrToValueType2Arr()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">dftfe::utils::MPICommunicatorP2PKernels</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyValueType1ArrToValueType2Arr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType1</a> *</td>          <td class="paramname"><span class="paramname"><em>type1Array</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType2</a> *</td>          <td class="paramname"><span class="paramname"><em>type2Array</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Function template for copying type1 to type2. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">blockSize</td><td></td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">type1Array</td><td></td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">type2Array</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ae1c332046bba50331d950e87f0049248" name="ae1c332046bba50331d950e87f0049248"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae1c332046bba50331d950e87f0049248">&#9670;&#160;</a></span>gatherLocallyOwnedEntriesSendBufferToTargetProcs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComm</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">dftfe::utils::MPICommunicatorP2PKernels</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::gatherLocallyOwnedEntriesSendBufferToTargetProcs </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dataArray</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a99e21c46f9ab35c86231b4ec5737fc65">SizeTypeVector</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>ownedLocalIndicesForTargetProcs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueTypeComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>sendBuffer</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Function template for architecture adaptable gather kernel to send buffer. </p>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">ValueType</td><td>the type of the number </td></tr>
+    <tr><td class="paramname">memorySpace</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dataArray</td><td>data array with locally owned entries </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">ownedLocalIndicesForTargetProcs</td><td></td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">blockSize</td><td></td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">sendBuffer</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_m_p_i_communicator_p2_p_kernels_8h_source.html">MPICommunicatorP2PKernels.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">MemoryManager</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html#a981500905019ef9b78e56d5713aade52">allocate</a>(std::size_t size, ValueType **ptr)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html#a767c87fd102f8ad10e29a5e62aec0a53">deallocate</a>(ValueType *ptr)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html#ad5d17986a3964b33f5aa37d15e4ccce7">set</a>(std::size_t size, ValueType *ptr, ValueType val)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+</table></div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/classdftfe_1_1utils_1_1_memory_manager.html b/classdftfe_1_1utils_1_1_memory_manager.html
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt; Class Template Reference</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
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+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">MemoryManager</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-static-methods">Static Public Member Functions</a> &#124;
+<a href="classdftfe_1_1utils_1_1_memory_manager-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_memory_manager_8h_source.html">MemoryManager.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-static-methods" name="pub-static-methods"></a>
+Static Public Member Functions</h2></td></tr>
+<tr class="memitem:a981500905019ef9b78e56d5713aade52" id="r_a981500905019ef9b78e56d5713aade52"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a981500905019ef9b78e56d5713aade52">allocate</a> (std::size_t size, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> **<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>)</td></tr>
+<tr class="separator:a981500905019ef9b78e56d5713aade52"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a767c87fd102f8ad10e29a5e62aec0a53" id="r_a767c87fd102f8ad10e29a5e62aec0a53"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a767c87fd102f8ad10e29a5e62aec0a53">deallocate</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>)</td></tr>
+<tr class="separator:a767c87fd102f8ad10e29a5e62aec0a53"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad5d17986a3964b33f5aa37d15e4ccce7" id="r_ad5d17986a3964b33f5aa37d15e4ccce7"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ad5d17986a3964b33f5aa37d15e4ccce7">set</a> (std::size_t size, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">val</a>)</td></tr>
+<tr class="separator:ad5d17986a3964b33f5aa37d15e4ccce7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a981500905019ef9b78e56d5713aade52" name="a981500905019ef9b78e56d5713aade52"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a981500905019ef9b78e56d5713aade52">&#9670;&#160;</a></span>allocate()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::allocate </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> **</td>          <td class="paramname"><span class="paramname"><em>ptr</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a767c87fd102f8ad10e29a5e62aec0a53" name="a767c87fd102f8ad10e29a5e62aec0a53"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a767c87fd102f8ad10e29a5e62aec0a53">&#9670;&#160;</a></span>deallocate()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::deallocate </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>ptr</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad5d17986a3964b33f5aa37d15e4ccce7" name="ad5d17986a3964b33f5aa37d15e4ccce7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad5d17986a3964b33f5aa37d15e4ccce7">&#9670;&#160;</a></span>set()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::set </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>ptr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>val</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_memory_manager_8h_source.html">MemoryManager.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
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diff --git a/classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4-members.html b/classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4-members.html
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html">MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#af201536ce4ca5abc9a6dca688881817a">allocate</a>(std::size_t size, ValueType **ptr)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#ae104e0f016121fb3f39a2da72e6330d7">deallocate</a>(ValueType *ptr)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#aff907288187735001abc95b677255651">set</a>(std::size_t size, ValueType *ptr, ValueType val)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+</table></div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html b/classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html
new file mode 100644
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
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+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+/* @license-end */
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+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html">MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-static-methods">Static Public Member Functions</a> &#124;
+<a href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_memory_manager_8h_source.html">MemoryManager.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-static-methods" name="pub-static-methods"></a>
+Static Public Member Functions</h2></td></tr>
+<tr class="memitem:af201536ce4ca5abc9a6dca688881817a" id="r_af201536ce4ca5abc9a6dca688881817a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af201536ce4ca5abc9a6dca688881817a">allocate</a> (std::size_t size, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> **<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>)</td></tr>
+<tr class="separator:af201536ce4ca5abc9a6dca688881817a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ae104e0f016121fb3f39a2da72e6330d7" id="r_ae104e0f016121fb3f39a2da72e6330d7"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae104e0f016121fb3f39a2da72e6330d7">deallocate</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>)</td></tr>
+<tr class="separator:ae104e0f016121fb3f39a2da72e6330d7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aff907288187735001abc95b677255651" id="r_aff907288187735001abc95b677255651"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aff907288187735001abc95b677255651">set</a> (std::size_t size, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ptr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">val</a>)</td></tr>
+<tr class="separator:aff907288187735001abc95b677255651"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Function Documentation</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#af201536ce4ca5abc9a6dca688881817a">&#9670;&#160;</a></span>allocate()</h2>
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+<div class="memitem">
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+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">MemorySpace::HOST</a> &gt;::allocate </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> **</td>          <td class="paramname"><span class="paramname"><em>ptr</em></span>&#160;)</td>
+        </tr>
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+  <td class="mlabels-right">
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+  </tr>
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+</div>
+</div>
+<a id="ae104e0f016121fb3f39a2da72e6330d7" name="ae104e0f016121fb3f39a2da72e6330d7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae104e0f016121fb3f39a2da72e6330d7">&#9670;&#160;</a></span>deallocate()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">MemorySpace::HOST</a> &gt;::deallocate </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>ptr</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
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+<a id="aff907288187735001abc95b677255651" name="aff907288187735001abc95b677255651"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aff907288187735001abc95b677255651">&#9670;&#160;</a></span>set()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">dftfe::utils::MemoryManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">MemorySpace::HOST</a> &gt;::set </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>ptr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>val</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_memory_manager_8h_source.html">MemoryManager.h</a></li>
+</ul>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/classdftfe_1_1utils_1_1_memory_storage-members.html b/classdftfe_1_1utils_1_1_memory_storage-members.html
new file mode 100644
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aeae2e55c0e10f389bc65f700c6611719">begin</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a4ce210642221751dccbecd13fe305b4d">begin</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a998f773c54881aa83edf83a21bf7d4a5">clear</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac513760c004d528c08047207c4e08974">const_iterator</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aaee050daa72355825f91816d3b938e3b">const_reference</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#af9ade9288f870cce7544f80003760b26">copyFrom</a>(const MemoryStorage&lt; ValueType, memorySpaceSrc &gt; &amp;srcMemoryStorage)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aa75314324b8f615f44076c05d14548e4">copyFrom</a>(const MemoryStorage&lt; ValueType, memorySpaceSrc &gt; &amp;srcMemoryStorage, const std::size_t N, const std::size_t srcOffset, const std::size_t dstOffset)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a9657794073bad0c6084e8c07c14bda52">copyFrom</a>(const ValueType *src)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a8686cf2bd24fbeffbaf9c98a842dddea">copyFrom</a>(const ValueType *src, const std::size_t N, const std::size_t srcOffset, const std::size_t dstOffset)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aa4943b20cfcde137c1258950ded0b6ce">copyFrom</a>(const std::vector&lt; ValueType &gt; &amp;src)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a994cab8adfaf2185ea6cc428d7d76011">copyFrom</a>(const std::vector&lt; ValueType &gt; &amp;src, const std::size_t N, const std::size_t srcOffset, const std::size_t dstOffset)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">copyTo</a>(MemoryStorage&lt; ValueType, memorySpaceDst &gt; &amp;dstMemoryStorage) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ad64d52585f5234363ed700f06ff03e8f">copyTo</a>(MemoryStorage&lt; ValueType, memorySpaceDst &gt; &amp;dstMemoryStorage, const std::size_t N, const std::size_t srcOffset, const std::size_t dstOffset) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ae809a6c181b268ab01db861062cfc7df">copyTo</a>(ValueType *dst) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a3f8379532d334499cbd863fa0021fd2b">copyTo</a>(ValueType *dst, const std::size_t N, const std::size_t srcOffset, const std::size_t dstOffset) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a520ba319687f1105bf4a6f5ae1ffc759">copyTo</a>(std::vector&lt; ValueType &gt; &amp;dst) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#afc3b0a0320dc03097b77a2182259eda3">copyTo</a>(std::vector&lt; ValueType &gt; &amp;dst, const std::size_t N, const std::size_t srcOffset, const std::size_t dstOffset) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a9099d9430af7f5dfb9c3ffbdead39adb">d_data</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a56dcd948533b248845d62b3e28fab890">d_size</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aac3f583e6cc54e0deaf65d8ef6a23c59">data</a>() noexcept</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aae2837b289ac474e333828e48c9aa2d4">data</a>() const noexcept</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a6cfcdefa08c9fe96f230a1bd97b9e881">end</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a018363f19becdf162dc02901cfda21a8">end</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a24dd6fe5c4072fc009b6714e5ee36006">iterator</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a816f1f06c424a9ec07b0eab4d265cad5">MemoryStorage</a>()=default</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#af890cefee7279d03543554a16d313a95">MemoryStorage</a>(const MemoryStorage &amp;u)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac37d91fae881c7aaffae5661c90a2910">MemoryStorage</a>(MemoryStorage &amp;&amp;u) noexcept</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a6889f89771c30ae23fe588ff35c63bb3">MemoryStorage</a>(std::size_t size, ValueType initVal=0)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">explicit</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac4e3dd36624251164ff929fe6e67a71b">operator=</a>(const MemoryStorage &amp;rhs)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a0c57b7d1e9e4c9f95c3dbdd73fff9f0a">operator=</a>(MemoryStorage &amp;&amp;rhs) noexcept</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#abea95dd493fb885a5e5cc04d4dcb6a9a">operator[]</a>(std::size_t i)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a67dd18067d1916d6cbb2f43e188854e8">operator[]</a>(std::size_t i) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a922fa608ce2a2e4b1e2e91616d3f09f0">pointer</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a2f15bec864198b311348b924d8e81eb9">reference</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a444af8c7c6a92f83b0db6422075ac9b8">resize</a>(std::size_t size, ValueType initVal=ValueType())</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac04a60dba8d4cda976bcad4c1af8c4d5">setValue</a>(const ValueType val)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a8eb4504f8bee0b28881f0d65604f9f7e">size</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a673649b25448f73587021f756761aea0">swap</a>(MemoryStorage &amp;rhs)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a97c178a2da2ff077b51f84b5fbf33003">value_type</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a5a81d138956b331642b19958251138e2">~MemoryStorage</a>()</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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new file mode 100644
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-types">Public Types</a> &#124;
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1utils_1_1_memory_storage-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_memory_storage_8h_source.html">MemoryStorage.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-types" name="pub-types"></a>
+Public Types</h2></td></tr>
+<tr class="memitem:a97c178a2da2ff077b51f84b5fbf33003" id="r_a97c178a2da2ff077b51f84b5fbf33003"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a97c178a2da2ff077b51f84b5fbf33003">value_type</a></td></tr>
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+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:a816f1f06c424a9ec07b0eab4d265cad5" id="r_a816f1f06c424a9ec07b0eab4d265cad5"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a816f1f06c424a9ec07b0eab4d265cad5">MemoryStorage</a> ()=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">default</a></td></tr>
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+<tr class="memdesc:af890cefee7279d03543554a16d313a95"><td class="mdescLeft">&#160;</td><td class="mdescRight">Copy constructor for a MemoryStorage.  <br /></td></tr>
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+<tr class="memdesc:aa4943b20cfcde137c1258950ded0b6ce"><td class="mdescLeft">&#160;</td><td class="mdescRight">Copies data from a C++ STL vector to the MemoryStorage object, which always resides on a CPU. This provides a seamless interface to copy from any memory space, including the case where the same memory spaces is HOST(i.e., the MemoryStorage is on CPU).  <br /></td></tr>
+<tr class="separator:aa4943b20cfcde137c1258950ded0b6ce"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a994cab8adfaf2185ea6cc428d7d76011"><td class="mdescLeft">&#160;</td><td class="mdescRight">Copies data from a C++ STL vector to the MemoryStorage object, which always resides on a CPU. This provides a seamless interface to copy from any memory space, including the case where the same memory spaces is HOST(i.e., the MemoryStorage is on CPU). This is a more granular version of the above copyFromSTL function as it provides transfer from a specific portion of the source STL vector to to a specific portion of the destination MemoryStorage.  <br /></td></tr>
+<tr class="separator:a994cab8adfaf2185ea6cc428d7d76011"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a9099d9430af7f5dfb9c3ffbdead39adb" id="r_a9099d9430af7f5dfb9c3ffbdead39adb"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9099d9430af7f5dfb9c3ffbdead39adb">d_data</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nullptr</a></td></tr>
+<tr class="separator:a9099d9430af7f5dfb9c3ffbdead39adb"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a56dcd948533b248845d62b3e28fab890"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Typedef Documentation</h2>
+<a id="ac513760c004d528c08047207c4e08974" name="ac513760c004d528c08047207c4e08974"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac513760c004d528c08047207c4e08974">&#9670;&#160;</a></span>const_iterator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>* <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::const_iterator</td>
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+</div><div class="memdoc">
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#aaee050daa72355825f91816d3b938e3b">&#9670;&#160;</a></span>const_reference</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&amp; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::const_reference</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a24dd6fe5c4072fc009b6714e5ee36006" name="a24dd6fe5c4072fc009b6714e5ee36006"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a24dd6fe5c4072fc009b6714e5ee36006">&#9670;&#160;</a></span>iterator</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>* <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::iterator</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a922fa608ce2a2e4b1e2e91616d3f09f0" name="a922fa608ce2a2e4b1e2e91616d3f09f0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a922fa608ce2a2e4b1e2e91616d3f09f0">&#9670;&#160;</a></span>pointer</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>* <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::pointer</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2f15bec864198b311348b924d8e81eb9" name="a2f15bec864198b311348b924d8e81eb9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2f15bec864198b311348b924d8e81eb9">&#9670;&#160;</a></span>reference</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>&amp; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::reference</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a97c178a2da2ff077b51f84b5fbf33003" name="a97c178a2da2ff077b51f84b5fbf33003"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a97c178a2da2ff077b51f84b5fbf33003">&#9670;&#160;</a></span>value_type</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::value_type</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>A class template to provide an interface that can act similar to STL vectors but with different MemorySpace&mdash; HOST (cpu) , DEVICE (gpu), etc,. </p>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">ValueType</td><td>The underlying value type for the MemoryStorage (e.g., int, double, complex&lt;double&gt;, etc.) </td></tr>
+    <tr><td class="paramname">memorySpace</td><td>The memory space in which the MemoryStorage needs to reside </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a816f1f06c424a9ec07b0eab4d265cad5" name="a816f1f06c424a9ec07b0eab4d265cad5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a816f1f06c424a9ec07b0eab4d265cad5">&#9670;&#160;</a></span>MemoryStorage() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MemoryStorage </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">default</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af890cefee7279d03543554a16d313a95" name="af890cefee7279d03543554a16d313a95"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af890cefee7279d03543554a16d313a95">&#9670;&#160;</a></span>MemoryStorage() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MemoryStorage </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copy constructor for a MemoryStorage. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">u</td><td>MemoryStorage object to copy from </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ac37d91fae881c7aaffae5661c90a2910" name="ac37d91fae881c7aaffae5661c90a2910"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac37d91fae881c7aaffae5661c90a2910">&#9670;&#160;</a></span>MemoryStorage() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MemoryStorage </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;&amp;</td>          <td class="paramname"><span class="paramname"><em>u</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">noexcept</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Move constructor for a Vector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">u</td><td>Vector object to move from </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a6889f89771c30ae23fe588ff35c63bb3" name="a6889f89771c30ae23fe588ff35c63bb3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6889f89771c30ae23fe588ff35c63bb3">&#9670;&#160;</a></span>MemoryStorage() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MemoryStorage </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>initVal</em><span class="paramdefsep"> = </span><span class="paramdefval">0</span></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">explicit</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Constructor for Vector with size and initial value arguments. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">size</td><td>size of the Vector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">initVal</td><td>initial value of elements of the Vector </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a5a81d138956b331642b19958251138e2" name="a5a81d138956b331642b19958251138e2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5a81d138956b331642b19958251138e2">&#9670;&#160;</a></span>~MemoryStorage()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::~<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Destructor. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="aeae2e55c0e10f389bc65f700c6611719" name="aeae2e55c0e10f389bc65f700c6611719"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeae2e55c0e10f389bc65f700c6611719">&#9670;&#160;</a></span>begin() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a24dd6fe5c4072fc009b6714e5ee36006">iterator</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::begin </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return iterator pointing to the beginning of point data. </p>
+<dl class="section return"><dt>Returns</dt><dd>Iterator pointing to the beginning of Vector. </dd></dl>
+
+</div>
+</div>
+<a id="a4ce210642221751dccbecd13fe305b4d" name="a4ce210642221751dccbecd13fe305b4d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4ce210642221751dccbecd13fe305b4d">&#9670;&#160;</a></span>begin() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#ac513760c004d528c08047207c4e08974">const_iterator</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::begin </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return iterator pointing to the beginning of Vector data. </p>
+<dl class="section return"><dt>Returns</dt><dd>Constant iterator pointing to the beginning of Vector. </dd></dl>
+
+</div>
+</div>
+<a id="a998f773c54881aa83edf83a21bf7d4a5" name="a998f773c54881aa83edf83a21bf7d4a5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a998f773c54881aa83edf83a21bf7d4a5">&#9670;&#160;</a></span>clear()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::clear </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>clear and set to d_data to nullptr </p>
+
+</div>
+</div>
+<a id="af9ade9288f870cce7544f80003760b26" name="af9ade9288f870cce7544f80003760b26"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af9ade9288f870cce7544f80003760b26">&#9670;&#160;</a></span>copyFrom() <span class="overload">[1/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceSrc&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyFrom </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>srcMemoryStorage</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies data from a MemoryStorage object in a different memory space. This provides a seamless interface to copy back and forth between memory spaces, including between the same memory spaces. </p>
+<dl class="section note"><dt>Note</dt><dd>The MemoryStorage must be pre-allocated appropriately</dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">memorySpaceSrc</td><td>memory space of the source MemoryStorage from which to copy </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">srcMemoryStorage</td><td>reference to the source MemoryStorage </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of underlying MemoryStorage is less than size of srcMemoryStorage </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aa75314324b8f615f44076c05d14548e4" name="aa75314324b8f615f44076c05d14548e4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa75314324b8f615f44076c05d14548e4">&#9670;&#160;</a></span>copyFrom() <span class="overload">[2/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceSrc&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyFrom </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>srcMemoryStorage</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>srcOffset</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>dstOffset</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies data from a MemoryStorage object in a different memory space. This provides a seamless interface to copy back and forth between memory spaces, including between the same memory spaces. This is a more granular version of the above copyFrom function as it provides transfer from a specific portion of the source MemoryStorage to a specific portion of the destination MemoryStorage. </p>
+<dl class="section note"><dt>Note</dt><dd>The MemoryStorage must be pre-allocated appropriately</dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">memorySpaceSrc</td><td>memory space of the source MemoryStorage from which to copy </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">srcMemoryStorage</td><td>reference to the source MemoryStorage </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">N</td><td>number of entries of the source MemoryStorage that needs to be copied to the destination MemoryStorage </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">srcOffset</td><td>offset relative to the start of the source MemoryStorage from which we need to copy data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dstOffset</td><td>offset relative to the start of the destination MemoryStorage to which we need to copy data </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of srcMemoryStorage is less than N + srcOffset </td></tr>
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of underlying MemoryStorage is less than N + dstOffset </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aa4943b20cfcde137c1258950ded0b6ce" name="aa4943b20cfcde137c1258950ded0b6ce"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa4943b20cfcde137c1258950ded0b6ce">&#9670;&#160;</a></span>copyFrom() <span class="overload">[3/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyFrom </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies data from a C++ STL vector to the MemoryStorage object, which always resides on a CPU. This provides a seamless interface to copy from any memory space, including the case where the same memory spaces is HOST(i.e., the MemoryStorage is on CPU). </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">src</td><td>const reference to the source C++ STL vector from which the data needs to be copied.</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of the MemoryStorage is less than the size of the src </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a994cab8adfaf2185ea6cc428d7d76011" name="a994cab8adfaf2185ea6cc428d7d76011"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a994cab8adfaf2185ea6cc428d7d76011">&#9670;&#160;</a></span>copyFrom() <span class="overload">[4/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyFrom </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>srcOffset</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>dstOffset</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies data from a C++ STL vector to the MemoryStorage object, which always resides on a CPU. This provides a seamless interface to copy from any memory space, including the case where the same memory spaces is HOST(i.e., the MemoryStorage is on CPU). This is a more granular version of the above copyFromSTL function as it provides transfer from a specific portion of the source STL vector to to a specific portion of the destination MemoryStorage. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">src</td><td>const reference to the source C++ STL vector from which the data needs to be copied. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">N</td><td>number of entries of the source pointer that needs to be copied to the destination MemoryStorage </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">srcOffset</td><td>offset relative to the start of the source STL vector from which we need to copy data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dstOffset</td><td>offset relative to the start of the destination MemoryStorage to which we need to copy data </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of src is less than N + srcOffset </td></tr>
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of the MemoryStorage is less thant N + dstOffset </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a9657794073bad0c6084e8c07c14bda52" name="a9657794073bad0c6084e8c07c14bda52"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9657794073bad0c6084e8c07c14bda52">&#9670;&#160;</a></span>copyFrom() <span class="overload">[5/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceSrc&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyFrom </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>src</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies data from a memory pointed by a raw pointer into the MemoryStorage object. This provides a seamless interface to copy back and forth between memory spaces, including between the same memory spaces. </p>
+<dl class="section note"><dt>Note</dt><dd>The src pointer must point to a memory chunk that is at least the size of the MemoryStorage</dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">memorySpaceSrc</td><td>memory space of the source pointer from which to copy </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">src</td><td>pointer to the source memory </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a8686cf2bd24fbeffbaf9c98a842dddea" name="a8686cf2bd24fbeffbaf9c98a842dddea"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8686cf2bd24fbeffbaf9c98a842dddea">&#9670;&#160;</a></span>copyFrom() <span class="overload">[6/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceSrc&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyFrom </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>src</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>srcOffset</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>dstOffset</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies data from a memory pointer by a raw pointer into the MemoryStorage object. This provides a seamless interface to copy back and forth between memory spaces, including between the same memory spaces. This is a more granular version of the above copyFrom function as it provides transfer from a specific portion of the source memory to a specific portion of the destination MemoryStorage. </p>
+<dl class="section note"><dt>Note</dt><dd>The src pointer must point to a memory chunk that is at least the size of N + srcOffset</dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">memorySpaceSrc</td><td>memory space of the source pointer from which to copy </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">src</td><td>pointer to the source memory </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">N</td><td>number of entries of the source pointer that needs to be copied to the destination MemoryStorage </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">srcOffset</td><td>offset relative to the start of the source pointer from which we need to copy data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dstOffset</td><td>offset relative to the start of the destination MemoryStorage to which we need to copy data </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of the MemoryStorage is less than N + dstOffset </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ae58b42050a422a237bd2c93ff22414bb" name="ae58b42050a422a237bd2c93ff22414bb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae58b42050a422a237bd2c93ff22414bb">&#9670;&#160;</a></span>copyTo() <span class="overload">[1/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceDst&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyTo </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dstMemoryStorage</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies the data to a MemoryStorage object in a different memory space. This provides a seamless interface to copy back and forth between memory spaces , including between the same memory spaces. </p>
+<dl class="section note"><dt>Note</dt><dd>The destination MemoryStorage must be pre-allocated appropriately</dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">memorySpaceDst</td><td>memory space of the destination MemoryStorage </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dstMemoryStorage</td><td>reference to the destination MemoryStorage. It must be pre-allocated appropriately </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">dstMemoryStorage</td><td>reference to the destination MemoryStorage with the data copied into it </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of dstMemoryStorage is less than underlying MemoryStorage </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ad64d52585f5234363ed700f06ff03e8f" name="ad64d52585f5234363ed700f06ff03e8f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad64d52585f5234363ed700f06ff03e8f">&#9670;&#160;</a></span>copyTo() <span class="overload">[2/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceDst&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyTo </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dstMemoryStorage</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>srcOffset</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>dstOffset</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies the data to a MemoryStorage object in a different memory space. This provides a seamless interface to copy back and forth between memory spaces , including between the same memory spaces. This is a more granular version of the above copyTo function as it provides transfer from a specific portion of the source MemoryStorage to a specific portion of the destination MemoryStorage. </p>
+<dl class="section note"><dt>Note</dt><dd>The destination MemoryStorage must be pre-allocated appropriately</dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">memorySpaceDst</td><td>memory space of the destination MemoryStorage </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dstMemoryStorage</td><td>reference to the destination MemoryStorage. It must be pre-allocated appropriately </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">N</td><td>number of entries of the source MemoryStorage that needs to be copied to the destination MemoryStorage </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">srcOffset</td><td>offset relative to the start of the source MemoryStorage from which we need to copy data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dstOffset</td><td>offset relative to the start of the destination MemoryStorage to which we need to copy data </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">dstMemoryStorage</td><td>reference to the destination MemoryStorage with the data copied into it </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of dstMemoryStorage is less than N + dstOffset </td></tr>
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of underlying MemoryStorage is less than N + srcOffset </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a520ba319687f1105bf4a6f5ae1ffc759" name="a520ba319687f1105bf4a6f5ae1ffc759"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a520ba319687f1105bf4a6f5ae1ffc759">&#9670;&#160;</a></span>copyTo() <span class="overload">[3/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyTo </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies the data to a C++ STL vector, which always resides in the CPU. This provides a seamless interface to copy from any memory space to a C++ STL vector, including the case where source memory space is HOST (i.e., it resides on the CPU) </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dst</td><td>reference to the destination C++ STL vector to which the data needs to be copied. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">dst</td><td>reference to the destination C++ STL vector with the data copied into it </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>If the size of the dst vector is less than the the size of the underlying MemoryStorage, it will be resized. Thus, for performance reasons, it is recommened that the dst STL vector be pre-allocated appropriately. </dd></dl>
+
+</div>
+</div>
+<a id="afc3b0a0320dc03097b77a2182259eda3" name="afc3b0a0320dc03097b77a2182259eda3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afc3b0a0320dc03097b77a2182259eda3">&#9670;&#160;</a></span>copyTo() <span class="overload">[4/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyTo </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>srcOffset</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>dstOffset</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies the data to a C++ STL vector, which always resides in the CPU. This provides a seamless interface to copy from any memory space to a C++ STL vector, including the case where source memory space is HOST (i.e., it resides on the CPU). This is a more granular version of the above copyToSTL function as it provides transfer from a specific portion of the MemoryStorage to a specific portion of the destination STL vector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dst</td><td>reference to the destination C++ STL vector to which the data needs to be copied. </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>If the size of the dst vector is less than the the size of the underlying memory storage, it will be resized. Thus, for performance reasons it is recommened to should be allocated appropriately. </dd></dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">N</td><td>number of entries of the source MemoryStorage that needs to be copied to the destination pointer </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">srcOffset</td><td>offset relative to the start of the source MemoryStorage from which we need to copy data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dstOffset</td><td>offset relative to the start of the STL vector to which we need to copy data </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">dst</td><td>reference to the destination C++ STL vector with the data copied into it </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of the MemoryStorage is less than N + srcOffset </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>If the size of the dst vector is less N + srcOffset, it will be resized. Thus, for performance reasons, it is recommened that the dst STL vector be allocated appropriately. </dd></dl>
+
+</div>
+</div>
+<a id="ae809a6c181b268ab01db861062cfc7df" name="ae809a6c181b268ab01db861062cfc7df"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae809a6c181b268ab01db861062cfc7df">&#9670;&#160;</a></span>copyTo() <span class="overload">[5/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceDst&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyTo </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>dst</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies the data to a memory pointed by a raw pointer This provides a seamless interface to copy back and forth between memory spaces, including between the same memory spaces. </p>
+<dl class="section note"><dt>Note</dt><dd>The destination pointer must be pre-allocated to be at least of the size of the MemoryStorage</dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">memorySpaceDst</td><td>memory space of the destination pointer </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dst</td><td>pointer to the destination. It must be pre-allocated appropriately </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">dst</td><td>pointer to the destination with the data copied into it </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a3f8379532d334499cbd863fa0021fd2b" name="a3f8379532d334499cbd863fa0021fd2b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3f8379532d334499cbd863fa0021fd2b">&#9670;&#160;</a></span>copyTo() <span class="overload">[6/6]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpaceDst&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::copyTo </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>srcOffset</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::size_t</td>          <td class="paramname"><span class="paramname"><em>dstOffset</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies the data to a memory pointer by a raw pointer. This provides a seamless interface to copy back and forth between memory spaces , including between the same memory spaces. This is a more granular version of the above copyTo function as it provides transfer from a specific portion of the source MemoryStorage to a specific portion of the destination pointer. </p>
+<dl class="section note"><dt>Note</dt><dd>The destination pointer must be pre-allocated to be at least of the size N + dstOffset</dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">memorySpaceDst</td><td>memory space of the destination pointer </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">dst</td><td>pointer to the destination. It must be pre-allocated appropriately </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">N</td><td>number of entries of the source MemoryStorage that needs to be copied to the destination pointer </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">srcOffset</td><td>offset relative to the start of the source MemoryStorage from which we need to copy data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dstOffset</td><td>offset relative to the start of the destination pointer to which we need to copy data </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">dst</td><td>pointer to the destination with the data copied into it </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">utils::LengthError</td><td>exception if the size of the MemoryStorage is less than N + srcOffset </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="aae2837b289ac474e333828e48c9aa2d4" name="aae2837b289ac474e333828e48c9aa2d4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aae2837b289ac474e333828e48c9aa2d4">&#9670;&#160;</a></span>data() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> * <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::data </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">noexcept</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Return the raw pointer to the Vector without modifying the values. </p>
+<dl class="section return"><dt>Returns</dt><dd>pointer to const data </dd></dl>
+
+</div>
+</div>
+<a id="aac3f583e6cc54e0deaf65d8ef6a23c59" name="aac3f583e6cc54e0deaf65d8ef6a23c59"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac3f583e6cc54e0deaf65d8ef6a23c59">&#9670;&#160;</a></span>data() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> * <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::data </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">noexcept</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Return the raw pointer to the Vector. </p>
+<dl class="section return"><dt>Returns</dt><dd>pointer to data </dd></dl>
+
+</div>
+</div>
+<a id="a6cfcdefa08c9fe96f230a1bd97b9e881" name="a6cfcdefa08c9fe96f230a1bd97b9e881"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6cfcdefa08c9fe96f230a1bd97b9e881">&#9670;&#160;</a></span>end() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a24dd6fe5c4072fc009b6714e5ee36006">iterator</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::end </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return iterator pointing to the end of Vector data. </p>
+<dl class="section return"><dt>Returns</dt><dd>Iterator pointing to the end of Vector. </dd></dl>
+
+</div>
+</div>
+<a id="a018363f19becdf162dc02901cfda21a8" name="a018363f19becdf162dc02901cfda21a8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a018363f19becdf162dc02901cfda21a8">&#9670;&#160;</a></span>end() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#ac513760c004d528c08047207c4e08974">const_iterator</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::end </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Return iterator pointing to the end of Vector data. </p>
+<dl class="section return"><dt>Returns</dt><dd>Constant iterator pointing to the end of Vector. </dd></dl>
+
+</div>
+</div>
+<a id="ac4e3dd36624251164ff929fe6e67a71b" name="ac4e3dd36624251164ff929fe6e67a71b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac4e3dd36624251164ff929fe6e67a71b">&#9670;&#160;</a></span>operator=() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> &amp; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::operator= </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copy assignment operator. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">rhs</td><td>the rhs Vector from which to copy </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>reference to the lhs Vector </dd></dl>
+
+</div>
+</div>
+<a id="a0c57b7d1e9e4c9f95c3dbdd73fff9f0a" name="a0c57b7d1e9e4c9f95c3dbdd73fff9f0a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0c57b7d1e9e4c9f95c3dbdd73fff9f0a">&#9670;&#160;</a></span>operator=() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> &amp; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::operator= </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;&amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">noexcept</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Move assignment constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">rhs</td><td>the rhs Vector from which to move </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>reference to the lhs Vector </dd></dl>
+
+</div>
+</div>
+<a id="abea95dd493fb885a5e5cc04d4dcb6a9a" name="abea95dd493fb885a5e5cc04d4dcb6a9a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abea95dd493fb885a5e5cc04d4dcb6a9a">&#9670;&#160;</a></span>operator[]() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a2f15bec864198b311348b924d8e81eb9">reference</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::operator[] </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>i</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Operator to get a reference to a element of the Vector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">i</td><td>is the index to the element of the Vector </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>reference to the element of the Vector </dd></dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">exception</td><td>if i &gt;= size of the Vector </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a67dd18067d1916d6cbb2f43e188854e8" name="a67dd18067d1916d6cbb2f43e188854e8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a67dd18067d1916d6cbb2f43e188854e8">&#9670;&#160;</a></span>operator[]() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#aaee050daa72355825f91816d3b938e3b">const_reference</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::operator[] </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>i</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Operator to get a const reference to a element of the Vector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">i</td><td>is the index to the element of the Vector </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>const reference to the element of the Vector </dd></dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">exception</td><td>if i &gt;= size of the Vector </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a444af8c7c6a92f83b0db6422075ac9b8" name="a444af8c7c6a92f83b0db6422075ac9b8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a444af8c7c6a92f83b0db6422075ac9b8">&#9670;&#160;</a></span>resize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::resize </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>initVal</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>()</span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Deallocates and then resizes Vector with new size and initial value arguments. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">size</td><td>size of the Vector </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">initVal</td><td>initial value of elements of the Vector </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ac04a60dba8d4cda976bcad4c1af8c4d5" name="ac04a60dba8d4cda976bcad4c1af8c4d5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac04a60dba8d4cda976bcad4c1af8c4d5">&#9670;&#160;</a></span>setValue()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::setValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a></td>          <td class="paramname"><span class="paramname"><em>val</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Set all the entries to a given value. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">val</td><td>The value to which the entries are to be set </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a8eb4504f8bee0b28881f0d65604f9f7e" name="a8eb4504f8bee0b28881f0d65604f9f7e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8eb4504f8bee0b28881f0d65604f9f7e">&#9670;&#160;</a></span>size()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::size_t <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::size </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Returns the dimension of the Vector. </p>
+<dl class="section return"><dt>Returns</dt><dd>size of the Vector </dd></dl>
+
+</div>
+</div>
+<a id="a673649b25448f73587021f756761aea0" name="a673649b25448f73587021f756761aea0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a673649b25448f73587021f756761aea0">&#9670;&#160;</a></span>swap()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::swap </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a9099d9430af7f5dfb9c3ffbdead39adb" name="a9099d9430af7f5dfb9c3ffbdead39adb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9099d9430af7f5dfb9c3ffbdead39adb">&#9670;&#160;</a></span>d_data</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>* <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_data = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nullptr</a></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a56dcd948533b248845d62b3e28fab890" name="a56dcd948533b248845d62b3e28fab890"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a56dcd948533b248845d62b3e28fab890">&#9670;&#160;</a></span>d_size</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::size_t <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_size = 0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_memory_storage_8h_source.html">MemoryStorage.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+  $(function() { init_search(); });
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html">MemoryTransfer</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryTransfer&lt; memorySpaceDst, memorySpaceSrc &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html">dftfe::utils::MemoryTransfer&lt; memorySpaceDst, memorySpaceSrc &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">copy</a>(std::size_t size, ValueType *dst, const ValueType *src)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html">dftfe::utils::MemoryTransfer&lt; memorySpaceDst, memorySpaceSrc &gt;</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+</table></div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
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diff --git a/classdftfe_1_1utils_1_1_memory_transfer.html b/classdftfe_1_1utils_1_1_memory_transfer.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: dftfe::utils::MemoryTransfer&lt; memorySpaceDst, memorySpaceSrc &gt; Class Template Reference</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<link href="doxygen.css" rel="stylesheet" type="text/css" />
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
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+/* @license-end */
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+<div id="main-nav"></div>
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html">MemoryTransfer</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-static-methods">Static Public Member Functions</a> &#124;
+<a href="classdftfe_1_1utils_1_1_memory_transfer-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryTransfer&lt; memorySpaceDst, memorySpaceSrc &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_memory_transfer_8h_source.html">MemoryTransfer.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-static-methods" name="pub-static-methods"></a>
+Static Public Member Functions</h2></td></tr>
+<tr class="memitem:a243d3f87405eb1503456f85ab9d1fbd1" id="r_a243d3f87405eb1503456f85ab9d1fbd1"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:a243d3f87405eb1503456f85ab9d1fbd1"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a243d3f87405eb1503456f85ab9d1fbd1">copy</a> (std::size_t size, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">src</a>)</td></tr>
+<tr class="memdesc:a243d3f87405eb1503456f85ab9d1fbd1"><td class="mdescLeft">&#160;</td><td class="mdescRight">Copy array from the memory space of source to the memory space of destination.  <br /></td></tr>
+<tr class="separator:a243d3f87405eb1503456f85ab9d1fbd1"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a243d3f87405eb1503456f85ab9d1fbd1" name="a243d3f87405eb1503456f85ab9d1fbd1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a243d3f87405eb1503456f85ab9d1fbd1">&#9670;&#160;</a></span>copy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> memorySpaceDst, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a> memorySpaceSrc&gt; </div>
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html">dftfe::utils::MemoryTransfer</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceSrc</a> &gt;::copy </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>src</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Copy array from the memory space of source to the memory space of destination. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">size</td><td>the length of the array </td></tr>
+    <tr><td class="paramname">dst</td><td>pointer to the destination </td></tr>
+    <tr><td class="paramname">src</td><td>pointer to the source </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_memory_transfer_8h_source.html">MemoryTransfer.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4-members.html b/classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4-members.html
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<div id="MSearchResults">
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+<div id="SRIndex">
+<div id="SRResults"></div>
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html">MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html">dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html#a336d7a356fef3808cfef07baecb9931e">copy</a>(std::size_t size, ValueType *dst, const ValueType *src)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html">dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a></td><td class="entry"><span class="mlabel">static</span></td></tr>
+</table></div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html b/classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt; Class Reference</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
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+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
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+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html">MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-static-methods">Static Public Member Functions</a> &#124;
+<a href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt; Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_memory_transfer_8h_source.html">MemoryTransfer.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-static-methods" name="pub-static-methods"></a>
+Static Public Member Functions</h2></td></tr>
+<tr class="memitem:a336d7a356fef3808cfef07baecb9931e" id="r_a336d7a356fef3808cfef07baecb9931e"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:a336d7a356fef3808cfef07baecb9931e"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a336d7a356fef3808cfef07baecb9931e">copy</a> (std::size_t size, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">src</a>)</td></tr>
+<tr class="separator:a336d7a356fef3808cfef07baecb9931e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a336d7a356fef3808cfef07baecb9931e" name="a336d7a356fef3808cfef07baecb9931e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a336d7a356fef3808cfef07baecb9931e">&#9670;&#160;</a></span>copy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html">dftfe::utils::MemoryTransfer</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">MemorySpace::HOST</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">MemorySpace::HOST</a> &gt;::copy </td>
+          <td>(</td>
+          <td class="paramtype">std::size_t</td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>dst</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>src</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_memory_transfer_8h_source.html">MemoryTransfer.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">OptimizedIndexSet</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::utils::OptimizedIndexSet&lt; T &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a>, including all inherited members.</p>
+<table class="directory">
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#aac2a050921795d97ada193197f440117">d_contiguousRanges</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a17de4b23bb168d8ed37ba7aeab70737c">d_numContiguousRanges</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a2781e7bb5a00b4070d2763faeb4bf1f6">d_numEntriesBefore</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#accc081bd8fccbdfd2158dc0be623571e">getPosition</a>(const T &amp;index, size_type &amp;pos, bool &amp;found) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a34d8be4f57a3e57a161eaee9e78c8077">getPosition</a>(const OptimizedIndexSet&lt; T &gt; &amp;rhs) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a53dfa9d6fd66e0ca486d2d7158ccc2ef">operator==</a>(const OptimizedIndexSet&lt; T &gt; &amp;rhs) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#ae1cdc43da5fc7bfc110dde70d2833d53">OptimizedIndexSet</a>(const std::set&lt; T &gt; &amp;inputSet=std::set&lt; T &gt;())</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a7131d9ad589b09d6429b530d8f037c35">~OptimizedIndexSet</a>()=default</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td><td class="entry"></td></tr>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
+<a href="classdftfe_1_1utils_1_1_optimized_index_set-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::utils::OptimizedIndexSet&lt; T &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p><code>#include &lt;<a class="el" href="_optimized_index_set_8h_source.html">OptimizedIndexSet.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ae1cdc43da5fc7bfc110dde70d2833d53" id="r_ae1cdc43da5fc7bfc110dde70d2833d53"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae1cdc43da5fc7bfc110dde70d2833d53">OptimizedIndexSet</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::set&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">inputSet</a>=std::set&lt; T &gt;())</td></tr>
+<tr class="memdesc:ae1cdc43da5fc7bfc110dde70d2833d53"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:ae1cdc43da5fc7bfc110dde70d2833d53"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7131d9ad589b09d6429b530d8f037c35" id="r_a7131d9ad589b09d6429b530d8f037c35"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7131d9ad589b09d6429b530d8f037c35">~OptimizedIndexSet</a> ()=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">default</a></td></tr>
+<tr class="separator:a7131d9ad589b09d6429b530d8f037c35"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:accc081bd8fccbdfd2158dc0be623571e"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a34d8be4f57a3e57a161eaee9e78c8077"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-methods" name="pri-methods"></a>
+Private Member Functions</h2></td></tr>
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+<tr class="separator:a53dfa9d6fd66e0ca486d2d7158ccc2ef"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pri-attribs" name="pri-attribs"></a>
+Private Attributes</h2></td></tr>
+<tr class="memitem:a17de4b23bb168d8ed37ba7aeab70737c" id="r_a17de4b23bb168d8ed37ba7aeab70737c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a17de4b23bb168d8ed37ba7aeab70737c">d_numContiguousRanges</a></td></tr>
+<tr class="memdesc:a17de4b23bb168d8ed37ba7aeab70737c"><td class="mdescLeft">&#160;</td><td class="mdescRight">Store the number of contiguous ranges in the input set of indices.  <br /></td></tr>
+<tr class="separator:a17de4b23bb168d8ed37ba7aeab70737c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aac2a050921795d97ada193197f440117" id="r_aac2a050921795d97ada193197f440117"><td class="memItemLeft" align="right" valign="top">std::vector&lt; T &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aac2a050921795d97ada193197f440117">d_contiguousRanges</a></td></tr>
+<tr class="separator:aac2a050921795d97ada193197f440117"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2781e7bb5a00b4070d2763faeb4bf1f6" id="r_a2781e7bb5a00b4070d2763faeb4bf1f6"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2781e7bb5a00b4070d2763faeb4bf1f6">d_numEntriesBefore</a></td></tr>
+<tr class="separator:a2781e7bb5a00b4070d2763faeb4bf1f6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ae1cdc43da5fc7bfc110dde70d2833d53" name="ae1cdc43da5fc7bfc110dde70d2833d53"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae1cdc43da5fc7bfc110dde70d2833d53">&#9670;&#160;</a></span>OptimizedIndexSet()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet</a>&lt; T &gt;::OptimizedIndexSet </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::set&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>inputSet</em><span class="paramdefsep"> = </span><span class="paramdefval">std::set&lt;&#160;T&#160;&gt;()</span></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">inputSet</td><td>A set of unsigned int or unsigned long int for which an OptimizedIndexSet is to be created </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a7131d9ad589b09d6429b530d8f037c35" name="a7131d9ad589b09d6429b530d8f037c35"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7131d9ad589b09d6429b530d8f037c35">&#9670;&#160;</a></span>~OptimizedIndexSet()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet</a>&lt; T &gt;::~<a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">OptimizedIndexSet</a> </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">default</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a34d8be4f57a3e57a161eaee9e78c8077" name="a34d8be4f57a3e57a161eaee9e78c8077"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a34d8be4f57a3e57a161eaee9e78c8077">&#9670;&#160;</a></span>getPosition() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet</a>&lt; T &gt;::getPosition </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">OptimizedIndexSet</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="accc081bd8fccbdfd2158dc0be623571e" name="accc081bd8fccbdfd2158dc0be623571e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#accc081bd8fccbdfd2158dc0be623571e">&#9670;&#160;</a></span>getPosition() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet</a>&lt; T &gt;::getPosition </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> T &amp;</td>          <td class="paramname"><span class="paramname"><em>index</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>pos</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>found</em></span>&#160;) const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a53dfa9d6fd66e0ca486d2d7158ccc2ef" name="a53dfa9d6fd66e0ca486d2d7158ccc2ef"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a53dfa9d6fd66e0ca486d2d7158ccc2ef">&#9670;&#160;</a></span>operator==()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet</a>&lt; T &gt;::operator== </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">OptimizedIndexSet</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td> const</td>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="aac2a050921795d97ada193197f440117" name="aac2a050921795d97ada193197f440117"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aac2a050921795d97ada193197f440117">&#9670;&#160;</a></span>d_contiguousRanges</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;T&gt; <a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet</a>&lt; T &gt;::d_contiguousRanges</td>
+        </tr>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a17de4b23bb168d8ed37ba7aeab70737c" name="a17de4b23bb168d8ed37ba7aeab70737c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a17de4b23bb168d8ed37ba7aeab70737c">&#9670;&#160;</a></span>d_numContiguousRanges</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet</a>&lt; T &gt;::d_numContiguousRanges</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+<p>Store the number of contiguous ranges in the input set of indices. </p>
+
+</div>
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+<a id="a2781e7bb5a00b4070d2763faeb4bf1f6" name="a2781e7bb5a00b4070d2763faeb4bf1f6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2781e7bb5a00b4070d2763faeb4bf1f6">&#9670;&#160;</a></span>d_numEntriesBefore</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">dftfe::utils::OptimizedIndexSet</a>&lt; T &gt;::d_numEntriesBefore</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Vector of size d_numContiguousRanges which stores the accumulated number of elements in d_set prior to the i-th contiguous range </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_optimized_index_set_8h_source.html">OptimizedIndexSet.h</a></li>
+</ul>
+</div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+</div>
+</div><!-- top -->
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+  <div class="headertitle"><div class="title">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt; Member List</div></div>
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+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a>, including all inherited members.</p>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad237f51a1ded1b82abafbc1aaa23542e">d_blockSize</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a64c5d3e109234e1a27714491a96e2f66">d_mpiCommunicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a2a05c78d79292d1cac94670c42c8e40f">d_sendRecvBuffer</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad3801c63c4a9825b1a48cbf72e98a1c5">d_sendRecvBufferSinglePrec</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a4b1469521606f86c1ba1c526e53211fa">d_tempDoubleImagArrayForAtomics</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a9f8d8712e2174899cb6c03540a4e3db7">d_tempDoubleRealArrayForAtomics</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad8dd322d519b54fc57797b722c4d27da">d_tempFloatImagArrayForAtomics</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a6e38fde48ff0553c6504c4420bc97378">d_tempFloatRealArrayForAtomics</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#aa361225f97c01df823a0916696501878">getBlockSize</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="entry"></td></tr>
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+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ac06633929a7d7e1b456f9086533c4039">d_ghostProcIds</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ad47babcd45738e8339fd59fad47254b4">d_localGhostIndicesRanges</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a8ce1d236d9221c7907081c63bfea882d">d_locallyOwnedRange</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#adabbb8f4b98d8dee27e57109ae646176">d_mpiComm</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a3dbe6ad87aefe9f6fa77e57291d84b40">d_myRank</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5ce017253677905b9764b9467e7b5ae5">d_nGlobalIndices</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4042ea44feb3eef4995519f8e49232a0">d_nprocs</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a740ed90d1fffb4125f7525bacaa16215">d_numGhostIndices</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a8792c5aff7312adb801f76a2171137d8">d_numGhostIndicesInGhostProcs</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5b47f067d5b11c867306e29219fdfc9d">d_numGhostProcs</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abf8e6ac472f892abcda0f6c896070ff8">d_numLocallyOwnedIndices</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ab511a6d8eff3bdea79fc1b54338c419f">d_numOwnedIndicesForTargetProcs</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0f897b13e30392681614a75e08d83f1e">d_numTargetProcs</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a7dcb16c07d7c9a49262cf0ef4e1493c4">d_targetProcIds</a></td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#afc0d9e1d3a74ac5b4e47606c350d01f7">getGhostIndices</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#abcd7af0f089f1eb739da32f4f2550a2d">getGhostLocalIndices</a>(const size_type procId) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a088145e75e35c68f77486d144f4e0d77">getGhostLocalIndicesRanges</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4332a5faecf748b236d583c56feb5e54">getGhostProcIds</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a4352ee360a8f7be1ea03d0e4cbf629e8">getLocallyOwnedRange</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a08afcd2b84f7250d8c9601b8187828ed">getNumGhostIndicesInProc</a>(const size_type procId) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a98c66a9f2536eef72d7fdbfb08a1f3f2">getNumGhostIndicesInProcs</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a110721b1e6aea0e08dca76d8d959f0ae">getNumOwnedIndicesForTargetProc</a>(const size_type procId) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a6ee60981b6d41cd29394724e4c582af7">getNumOwnedIndicesForTargetProcs</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a52e89faee260fddee14fd8c6412d1056">getOwnedLocalIndices</a>(const size_type procId) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a300070950255d96542870b84dc94f194">getOwnedLocalIndicesForTargetProcs</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a68fb7688f3dbfa750e5c40ef192a7464">getTargetProcIds</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a1c1660c94f8520d19aa2d67ce0067ecb">GlobalSizeTypeVector</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a01ee60d4c7ba6011513140d34adc4e4b">globalToLocal</a>(const global_size_type globalId) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aa5c2eb07ba77efe1c676c31677ecb5c6">inLocallyOwnedRange</a>(const global_size_type globalId) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a773f40a3792564b4e57f1071e656a958">isCompatible</a>(const MPIPatternP2P&lt; memorySpace &gt; &amp;rhs) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aa9c323f0037592f1fcf8a9d3ff886f28">isGhostEntry</a>(const global_size_type globalId) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aad7f0c3a7d06dbe6e3f95b6803a2e370">localGhostSize</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5a04593d736021b0e1b4f39f29faa13c">localOwnedSize</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0aae8dcbce38023d86848b2532fcdd61">localToGlobal</a>(const size_type localId) const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ab4d284d924bc3917ea71f52e40d8d44e">mpiCommunicator</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0a8db9b51b0fd6fa4170e4b0a2aa24e1">MPIPatternP2P</a>(const std::pair&lt; global_size_type, global_size_type &gt; &amp;locallyOwnedRange, const std::vector&lt; dftfe::global_size_type &gt; &amp;ghostIndices, const MPI_Comm &amp;mpiComm)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a279c39f8272d4df97504081292914605">MPIPatternP2P</a>(const size_type size)</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a82b80390d551c7cb29d42206f08cc044">nGlobalIndices</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aa2f96b19290ef765ff84ca46ef0a23f1">nmpiProcesses</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a249679d90cda79b3c0512032704dfef0">SizeTypeVector</a> typedef</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a2c31fb840cc600d3bceeacb368869b5c">thisProcessId</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0cf00e673b5fa956e42fdcb52165404b">~MPIPatternP2P</a>()=default</td><td class="entry"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="entry"><span class="mlabel">virtual</span></td></tr>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils.html">utils</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">mpi</a></li><li class="navelem"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">MPIPatternP2P</a></li>  </ul>
+</div>
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+  <div class="summary">
+<a href="#pub-types">Public Types</a> &#124;
+<a href="#pub-methods">Public Member Functions</a> &#124;
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+<a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt; Class Template Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>A class template to store the communication pattern (i.e., which entries/nodes to receive from which processor and which entries/nodes to send to which processor).  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="_m_p_i_pattern_p2_p_8h_source.html">MPIPatternP2P.h</a>&gt;</code></p>
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+<tr class="separator:a5ce017253677905b9764b9467e7b5ae5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:adabbb8f4b98d8dee27e57109ae646176" id="r_adabbb8f4b98d8dee27e57109ae646176"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#adabbb8f4b98d8dee27e57109ae646176">d_mpiComm</a></td></tr>
+<tr class="memdesc:adabbb8f4b98d8dee27e57109ae646176"><td class="mdescLeft">&#160;</td><td class="mdescRight">MPI Communicator object.  <br /></td></tr>
+<tr class="separator:adabbb8f4b98d8dee27e57109ae646176"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><div class="compoundTemplParams">template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt;<br />
+class dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</div><p>A class template to store the communication pattern (i.e., which entries/nodes to receive from which processor and which entries/nodes to send to which processor). </p>
+<ul>
+<li><b>Assumptions</b><ol type="1">
+<li>It assumes that a a sparse communication pattern. That is, a given processor only communicates with a few processors. This object should be avoided if the communication pattern is dense (e.g., all-to-all communication)</li>
+<li>It assumes that the each processor owns a set of <em>continuous</em> integers (indices). Further, the ownership is exclusive (i.e., no index is owned by more than one processor). In other words, the different sets of owning indices across all the processors are disjoint.</li>
+</ol>
+</li>
+</ul>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">memorySpace</td><td>Defines the MemorySpace (i.e., HOST or DEVICE) in which the various data members of this object must reside. </td></tr>
+  </table>
+  </dd>
+</dl>
+</div><h2 class="groupheader">Member Typedef Documentation</h2>
+<a id="a1c1660c94f8520d19aa2d67ce0067ecb" name="a1c1660c94f8520d19aa2d67ce0067ecb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1c1660c94f8520d19aa2d67ce0067ecb">&#9670;&#160;</a></span>GlobalSizeTypeVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::GlobalSizeTypeVector</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<b>Initial value:</b><div class="fragment"><div class="line"> </div>
+<div class="line">          utils::MemoryStorage&lt;global_size_type, memorySpace&gt;</div>
+</div><!-- fragment -->
+</div>
+</div>
+<a id="a249679d90cda79b3c0512032704dfef0" name="a249679d90cda79b3c0512032704dfef0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a249679d90cda79b3c0512032704dfef0">&#9670;&#160;</a></span>SizeTypeVector</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::SizeTypeVector = <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">utils::MemoryStorage</a>&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>typedefs </p>
+
+</div>
+</div>
+<h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="a0cf00e673b5fa956e42fdcb52165404b" name="a0cf00e673b5fa956e42fdcb52165404b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0cf00e673b5fa956e42fdcb52165404b">&#9670;&#160;</a></span>~MPIPatternP2P()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">virtual</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::~<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">MPIPatternP2P</a> </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">virtual</span><span class="mlabel">default</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0a8db9b51b0fd6fa4170e4b0a2aa24e1" name="a0a8db9b51b0fd6fa4170e4b0a2aa24e1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0a8db9b51b0fd6fa4170e4b0a2aa24e1">&#9670;&#160;</a></span>MPIPatternP2P() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MPIPatternP2P </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>, <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>locallyOwnedRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">dftfe::global_size_type</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>ghostIndices</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. This constructor is the typical way of creation of an MPI pattern. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">locallyOwnedRange</td><td>A pair of non-negtive integers <picture><source srcset="form_0_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$(a,b)$" src="form_0.png"/></picture> which defines a range of indices (continuous) that are owned by the current processor. </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>It is an open interval where <picture><source srcset="form_1_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$a$" src="form_1.png"/></picture> is included, but <picture><source srcset="form_2_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$b$" src="form_2.png"/></picture> is not included.</dd></dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">ghostIndices</td><td>An ordered set of non-negtive indices specifyin the ghost indices for the current processor. </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>the vector must be ordered (i.e., ordered in increasing order and non-repeating)</dd></dl>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiComm</td><td>The MPI communicator object which defines the set of processors for which the MPI pattern needs to be created.</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="exception"><dt>Exceptions</dt><dd>
+  <table class="exception">
+    <tr><td class="paramname">Throws</td><td>exception if <code>mpiComm</code> is in an invalid state, if the <code>locallyOwnedRange</code> across all the processors are not disjoint, if <code>ghostIndices</code> are not ordered (if it is not strictly increasing), or if some sanity checks with respect to MPI sends and receives fail.</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>Care is taken to create a dummy MPIPatternP2P while not linking to an MPI library. This allows the user code to seamlessly link and delink an MPI library. </dd></dl>
+
+</div>
+</div>
+<a id="a279c39f8272d4df97504081292914605" name="a279c39f8272d4df97504081292914605"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a279c39f8272d4df97504081292914605">&#9670;&#160;</a></span>MPIPatternP2P() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::MPIPatternP2P </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>size</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. This constructor is to create an MPI Pattern for a serial case. This is provided so that one can seamlessly use has to be used even for a serial case. In this case, all the indices are owned by the current processor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">size</td><td>Total number of indices. </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section note"><dt>Note</dt><dd>This is an explicitly serial construction (i.e., it uses MPI_COMM_SELF), which is different from the dummy MPIPatternP2P created while not linking to an MPI library. For examples, within a parallel run, one might have the need to create a serial MPIPatternP2P. A typical case is creation of a serial vector as a special case of distributed vector. </dd>
+<dd>
+Similar to the previous constructor, care is taken to create a dummy MPIPatternP2P while not linking to an MPI library. </dd></dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="afc0d9e1d3a74ac5b4e47606c350d01f7" name="afc0d9e1d3a74ac5b4e47606c350d01f7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afc0d9e1d3a74ac5b4e47606c350d01f7">&#9670;&#160;</a></span>getGhostIndices()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> &gt; &amp; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getGhostIndices </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abcd7af0f089f1eb739da32f4f2550a2d" name="abcd7af0f089f1eb739da32f4f2550a2d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abcd7af0f089f1eb739da32f4f2550a2d">&#9670;&#160;</a></span>getGhostLocalIndices()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a249679d90cda79b3c0512032704dfef0">SizeTypeVector</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getGhostLocalIndices </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>procId</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a088145e75e35c68f77486d144f4e0d77" name="a088145e75e35c68f77486d144f4e0d77"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a088145e75e35c68f77486d144f4e0d77">&#9670;&#160;</a></span>getGhostLocalIndicesRanges()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> &gt; &amp; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getGhostLocalIndicesRanges </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4332a5faecf748b236d583c56feb5e54" name="a4332a5faecf748b236d583c56feb5e54"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4332a5faecf748b236d583c56feb5e54">&#9670;&#160;</a></span>getGhostProcIds()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> &gt; &amp; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getGhostProcIds </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4352ee360a8f7be1ea03d0e4cbf629e8" name="a4352ee360a8f7be1ea03d0e4cbf629e8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4352ee360a8f7be1ea03d0e4cbf629e8">&#9670;&#160;</a></span>getLocallyOwnedRange()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt; <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>, <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> &gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getLocallyOwnedRange </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a08afcd2b84f7250d8c9601b8187828ed" name="a08afcd2b84f7250d8c9601b8187828ed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a08afcd2b84f7250d8c9601b8187828ed">&#9670;&#160;</a></span>getNumGhostIndicesInProc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNumGhostIndicesInProc </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>procId</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a98c66a9f2536eef72d7fdbfb08a1f3f2" name="a98c66a9f2536eef72d7fdbfb08a1f3f2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a98c66a9f2536eef72d7fdbfb08a1f3f2">&#9670;&#160;</a></span>getNumGhostIndicesInProcs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> &gt; &amp; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNumGhostIndicesInProcs </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a110721b1e6aea0e08dca76d8d959f0ae" name="a110721b1e6aea0e08dca76d8d959f0ae"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a110721b1e6aea0e08dca76d8d959f0ae">&#9670;&#160;</a></span>getNumOwnedIndicesForTargetProc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNumOwnedIndicesForTargetProc </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>procId</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6ee60981b6d41cd29394724e4c582af7" name="a6ee60981b6d41cd29394724e4c582af7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6ee60981b6d41cd29394724e4c582af7">&#9670;&#160;</a></span>getNumOwnedIndicesForTargetProcs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> &gt; &amp; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getNumOwnedIndicesForTargetProcs </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a52e89faee260fddee14fd8c6412d1056" name="a52e89faee260fddee14fd8c6412d1056"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a52e89faee260fddee14fd8c6412d1056">&#9670;&#160;</a></span>getOwnedLocalIndices()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a249679d90cda79b3c0512032704dfef0">SizeTypeVector</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getOwnedLocalIndices </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>procId</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a300070950255d96542870b84dc94f194" name="a300070950255d96542870b84dc94f194"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a300070950255d96542870b84dc94f194">&#9670;&#160;</a></span>getOwnedLocalIndicesForTargetProcs()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a249679d90cda79b3c0512032704dfef0">SizeTypeVector</a> &amp; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getOwnedLocalIndicesForTargetProcs </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a68fb7688f3dbfa750e5c40ef192a7464" name="a68fb7688f3dbfa750e5c40ef192a7464"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a68fb7688f3dbfa750e5c40ef192a7464">&#9670;&#160;</a></span>getTargetProcIds()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> &gt; &amp; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::getTargetProcIds </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a01ee60d4c7ba6011513140d34adc4e4b" name="a01ee60d4c7ba6011513140d34adc4e4b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a01ee60d4c7ba6011513140d34adc4e4b">&#9670;&#160;</a></span>globalToLocal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::globalToLocal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a></td>          <td class="paramname"><span class="paramname"><em>globalId</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa5c2eb07ba77efe1c676c31677ecb5c6" name="aa5c2eb07ba77efe1c676c31677ecb5c6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa5c2eb07ba77efe1c676c31677ecb5c6">&#9670;&#160;</a></span>inLocallyOwnedRange()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::inLocallyOwnedRange </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a></td>          <td class="paramname"><span class="paramname"><em>globalId</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a773f40a3792564b4e57f1071e656a958" name="a773f40a3792564b4e57f1071e656a958"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a773f40a3792564b4e57f1071e656a958">&#9670;&#160;</a></span>isCompatible()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::isCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhs</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa9c323f0037592f1fcf8a9d3ff886f28" name="aa9c323f0037592f1fcf8a9d3ff886f28"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa9c323f0037592f1fcf8a9d3ff886f28">&#9670;&#160;</a></span>isGhostEntry()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::isGhostEntry </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a></td>          <td class="paramname"><span class="paramname"><em>globalId</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aad7f0c3a7d06dbe6e3f95b6803a2e370" name="aad7f0c3a7d06dbe6e3f95b6803a2e370"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aad7f0c3a7d06dbe6e3f95b6803a2e370">&#9670;&#160;</a></span>localGhostSize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::localGhostSize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5a04593d736021b0e1b4f39f29faa13c" name="a5a04593d736021b0e1b4f39f29faa13c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5a04593d736021b0e1b4f39f29faa13c">&#9670;&#160;</a></span>localOwnedSize()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::localOwnedSize </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0aae8dcbce38023d86848b2532fcdd61" name="a0aae8dcbce38023d86848b2532fcdd61"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0aae8dcbce38023d86848b2532fcdd61">&#9670;&#160;</a></span>localToGlobal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::localToGlobal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>localId</em></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab4d284d924bc3917ea71f52e40d8d44e" name="ab4d284d924bc3917ea71f52e40d8d44e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab4d284d924bc3917ea71f52e40d8d44e">&#9670;&#160;</a></span>mpiCommunicator()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::mpiCommunicator </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a82b80390d551c7cb29d42206f08cc044" name="a82b80390d551c7cb29d42206f08cc044"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a82b80390d551c7cb29d42206f08cc044">&#9670;&#160;</a></span>nGlobalIndices()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::nGlobalIndices </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa2f96b19290ef765ff84ca46ef0a23f1" name="aa2f96b19290ef765ff84ca46ef0a23f1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa2f96b19290ef765ff84ca46ef0a23f1">&#9670;&#160;</a></span>nmpiProcesses()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::nmpiProcesses </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2c31fb840cc600d3bceeacb368869b5c" name="a2c31fb840cc600d3bceeacb368869b5c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2c31fb840cc600d3bceeacb368869b5c">&#9670;&#160;</a></span>thisProcessId()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::thisProcessId </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="a81f9493179a3fadaba40ba45c9c03942" name="a81f9493179a3fadaba40ba45c9c03942"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a81f9493179a3fadaba40ba45c9c03942">&#9670;&#160;</a></span>d_allOwnedRanges</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_allOwnedRanges</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>A vector of size 2 times number of processors to store the locallyOwnedRange of each processor. That is it store the list <picture><source srcset="form_3_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$[a_0,b_0,a_1,b_1,\ldots,a_{P-1},b_{P-1}]$" src="form_3.png"/></picture>, where the pair <picture><source srcset="form_4_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$(a_i,b_i)$" src="form_4.png"/></picture> defines a range of indices (continuous) that are owned by the <picture><source srcset="form_5_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$i-$" src="form_5.png"/></picture>th processor.</p>
+<dl class="section note"><dt>Note</dt><dd><picture><source srcset="form_1_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$a$" src="form_1.png"/></picture> is included but <picture><source srcset="form_2_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$b$" src="form_2.png"/></picture> is not included. </dd></dl>
+
+</div>
+</div>
+<a id="a7b63b985635c654ff1854e3a6269b11d" name="a7b63b985635c654ff1854e3a6269b11d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7b63b985635c654ff1854e3a6269b11d">&#9670;&#160;</a></span>d_flattenedLocalGhostIndices</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a249679d90cda79b3c0512032704dfef0">SizeTypeVector</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_flattenedLocalGhostIndices</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>A flattened vector of size number of ghosts containing the ghost indices ordered as per the list of ghost processor Ids in d_ghostProcIds In other words it stores a concatentaion of the lists <picture><source srcset="form_6_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$L_i = \{g^{(k_i)}_1,g^{(k_i)}_2,\ldots,g^{(k_i)}_{N_i}\}$" src="form_6.png"/></picture>, where <picture><source srcset="form_7_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$g$" src="form_7.png"/></picture>'s are the ghost indices, <picture><source srcset="form_8_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$k_i$" src="form_8.png"/></picture> is the rank of the <picture><source srcset="form_9_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$i$" src="form_9.png"/></picture>-th ghost processor (i.e., d_ghostProcIds[i]) and <picture><source srcset="form_10_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N_i$" src="form_10.png"/></picture> is the number of ghost indices owned by the <picture><source srcset="form_9_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$i$" src="form_9.png"/></picture>-th ghost processor (i.e., d_numGhostIndicesInGhostProcs[i]).</p>
+<dl class="section note"><dt>Note</dt><dd><picture><source srcset="form_11_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$L_i$" src="form_11.png"/></picture> has to be an increasing set.</dd>
+<dd>
+We store only the ghost index local to this processor, i.e., position of the ghost index in d_ghostIndicesSetSTL or d_ghostIndices. This is done to use size_type which is unsigned int instead of global_size_type which is long unsigned it. This helps in reducing the volume of data transfered during MPI calls.</dd>
+<dd>
+In the case that the locally owned ranges across all the processors are ordered as per the processor Id, this vector is redundant and one can only work with d_ghostIndices and d_numGhostIndicesInGhostProcs. By locally owned range being ordered as per the processor Id, means that the ranges for processor <picture><source srcset="form_12_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$0, 1,\ldots,P-1$" src="form_12.png"/></picture> are <picture><source srcset="form_13_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$[N_0,N_1), [N_1, N_2), [N_2, N_3), ..., [N_{P-1},N_P)$" src="form_13.png"/></picture> with <picture><source srcset="form_14_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N_0, N_1,\ldots, N_P$" src="form_14.png"/></picture> beign non-decreasing. But in a more general case, where the locally owned ranges are not ordered as per the processor Id, this following array is useful. </dd></dl>
+
+</div>
+</div>
+<a id="a337d4240b8dda304237f4ca0e5a2f48e" name="a337d4240b8dda304237f4ca0e5a2f48e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a337d4240b8dda304237f4ca0e5a2f48e">&#9670;&#160;</a></span>d_flattenedLocalTargetIndices</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="#a249679d90cda79b3c0512032704dfef0">SizeTypeVector</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_flattenedLocalTargetIndices</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Vector of size <picture><source srcset="form_19_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$\sum_i$" src="form_19.png"/></picture> d_numOwnedIndicesForTargetProcs[i] to store all thelocally owned indices which other processors need (i.e., which are ghost indices in other processors). It is stored as a concatentation of lists where the <picture><source srcset="form_9_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$i$" src="form_9.png"/></picture>-th list indices <picture><source srcset="form_20_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$L_i = \{o^{(k_i)}_1,o^{(k_i)}_2,\ldots,o^{(k_i)}_{N_i}\}$" src="form_20.png"/></picture>, where where <picture><source srcset="form_21_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$o$" src="form_21.png"/></picture>'s are indices target to other processors, <picture><source srcset="form_8_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$k_i$" src="form_8.png"/></picture> is the rank of the <picture><source srcset="form_9_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$i$" src="form_9.png"/></picture>-th target processor (i.e., d_targetProcIds[i]) and N_i is the number of indices to be sent to i-th target processor (i.e., d_numOwnedIndicesForTargetProcs[i]).</p>
+<dl class="section note"><dt>Note</dt><dd>We store only the indices local to this processor, i.e., the relative position of the index in the locally owned range of this processor This is done to use size_type which is unsigned int instead of global_size_type which is long unsigned it. This helps in reducing the volume of data transfered during MPI calls.</dd>
+<dd>
+The list <picture><source srcset="form_11_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$L_i$" src="form_11.png"/></picture> must be ordered. </dd></dl>
+
+</div>
+</div>
+<a id="abbcf5235cccbcf54a141af1ee76b5e33" name="abbcf5235cccbcf54a141af1ee76b5e33"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abbcf5235cccbcf54a141af1ee76b5e33">&#9670;&#160;</a></span>d_ghostIndices</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_ghostIndices</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Vector to store an ordered set of ghost indices (ordered in increasing order and non-repeating) </p>
+
+</div>
+</div>
+<a id="a3445a9a657fb1fc1c2ef508c549eb116" name="a3445a9a657fb1fc1c2ef508c549eb116"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3445a9a657fb1fc1c2ef508c549eb116">&#9670;&#160;</a></span>d_ghostIndicesOptimizedIndexSet</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">OptimizedIndexSet</a>&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_ghostIndicesOptimizedIndexSet</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>An OptimizedIndexSet object to store the ghost indices for efficient operations. The OptimizedIndexSet internally creates contiguous sub-ranges within the set of indices and hence can optimize the finding of an index </p>
+
+</div>
+</div>
+<a id="a51ea76e1a0c02cbfe11a885cf7f62b58" name="a51ea76e1a0c02cbfe11a885cf7f62b58"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a51ea76e1a0c02cbfe11a885cf7f62b58">&#9670;&#160;</a></span>d_ghostIndicesSetSTL</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::set&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_ghostIndicesSetSTL</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>A copy of the above d_ghostIndices stored as an STL set </p>
+
+</div>
+</div>
+<a id="ac06633929a7d7e1b456f9086533c4039" name="ac06633929a7d7e1b456f9086533c4039"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac06633929a7d7e1b456f9086533c4039">&#9670;&#160;</a></span>d_ghostProcIds</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_ghostProcIds</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Vector to store the ghost processor Ids. A ghost processor is one which owns at least one of the ghost indices of this processor. </p>
+
+</div>
+</div>
+<a id="ad47babcd45738e8339fd59fad47254b4" name="ad47babcd45738e8339fd59fad47254b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad47babcd45738e8339fd59fad47254b4">&#9670;&#160;</a></span>d_localGhostIndicesRanges</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_localGhostIndicesRanges</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>A vector of size 2 times the number of ghost processors to store the range of local ghost indices that are owned by the ghost processors. In other words, it stores the list <picture><source srcset="form_15_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$L=\{a_1,b_1, a_2, b_2, \ldots, a_G, b_G\}$" src="form_15.png"/></picture>, where <picture><source srcset="form_16_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$a_i$" src="form_16.png"/></picture> and <picture><source srcset="form_17_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$b_i$" src="form_17.png"/></picture>is are the start local ghost index and one-past-the-last local ghost index of the current processor that is owned by the <picture><source srcset="form_9_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$i$" src="form_9.png"/></picture>-th ghost processor (i.e., d_ghostProcIds[i]). Put it differently, <picture><source srcset="form_18_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$[a_i,b_i)$" src="form_18.png"/></picture> form an open interval, where <picture><source srcset="form_16_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$a_i$" src="form_16.png"/></picture> is included but <picture><source srcset="form_17_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$b_i$" src="form_17.png"/></picture> is not included. </p>
+<dl class="section note"><dt>Note</dt><dd>Given the fact that the locally owned indices of each processor are contiguous and the global ghost indices (i.e., d_ghostIndices) is ordered, it is sufficient to just store the range of local ghost indices for each ghost procId. The actual global ghost indices belonging to the <picture><source srcset="form_9_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$i$" src="form_9.png"/></picture>-th ghost processor can be fetched from d_ghostIndices (i.e., it is the subset of d_ghostIndices lying bewteen d_ghostIndices[a_i] and d_ghostIndices[b_i]. </dd></dl>
+
+</div>
+</div>
+<a id="a8ce1d236d9221c7907081c63bfea882d" name="a8ce1d236d9221c7907081c63bfea882d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8ce1d236d9221c7907081c63bfea882d">&#9670;&#160;</a></span>d_locallyOwnedRange</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt;<a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>, <a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_locallyOwnedRange</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>A pair <picture><source srcset="form_0_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$(a,b)$" src="form_0.png"/></picture> which defines a range of indices (continuous) that are owned by the current processor.</p>
+<dl class="section note"><dt>Note</dt><dd>It is an open interval where <picture><source srcset="form_1_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$a$" src="form_1.png"/></picture> is included, but <picture><source srcset="form_2_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$b$" src="form_2.png"/></picture> is not included. </dd></dl>
+
+</div>
+</div>
+<a id="adabbb8f4b98d8dee27e57109ae646176" name="adabbb8f4b98d8dee27e57109ae646176"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adabbb8f4b98d8dee27e57109ae646176">&#9670;&#160;</a></span>d_mpiComm</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_mpiComm</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>MPI Communicator object. </p>
+
+</div>
+</div>
+<a id="a3dbe6ad87aefe9f6fa77e57291d84b40" name="a3dbe6ad87aefe9f6fa77e57291d84b40"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3dbe6ad87aefe9f6fa77e57291d84b40">&#9670;&#160;</a></span>d_myRank</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_myRank</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Rank of the current processor. </p>
+
+</div>
+</div>
+<a id="a5ce017253677905b9764b9467e7b5ae5" name="a5ce017253677905b9764b9467e7b5ae5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5ce017253677905b9764b9467e7b5ae5">&#9670;&#160;</a></span>d_nGlobalIndices</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nGlobalIndices</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Total number of unique indices across all processors </p>
+
+</div>
+</div>
+<a id="a4042ea44feb3eef4995519f8e49232a0" name="a4042ea44feb3eef4995519f8e49232a0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4042ea44feb3eef4995519f8e49232a0">&#9670;&#160;</a></span>d_nprocs</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_nprocs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>Number of processors in the MPI Communicator. </p>
+
+</div>
+</div>
+<a id="a740ed90d1fffb4125f7525bacaa16215" name="a740ed90d1fffb4125f7525bacaa16215"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a740ed90d1fffb4125f7525bacaa16215">&#9670;&#160;</a></span>d_numGhostIndices</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numGhostIndices</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of ghost indices in the current processor </p>
+
+</div>
+</div>
+<a id="a8792c5aff7312adb801f76a2171137d8" name="a8792c5aff7312adb801f76a2171137d8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8792c5aff7312adb801f76a2171137d8">&#9670;&#160;</a></span>d_numGhostIndicesInGhostProcs</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numGhostIndicesInGhostProcs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Vector of size number of ghost processors to store how many ghost indices of this current processor are owned by a ghost processor. </p>
+
+</div>
+</div>
+<a id="a5b47f067d5b11c867306e29219fdfc9d" name="a5b47f067d5b11c867306e29219fdfc9d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5b47f067d5b11c867306e29219fdfc9d">&#9670;&#160;</a></span>d_numGhostProcs</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numGhostProcs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of ghost processors for the current processor. A ghost processor is one which owns at least one of the ghost indices of this processor. </p>
+
+</div>
+</div>
+<a id="abf8e6ac472f892abcda0f6c896070ff8" name="abf8e6ac472f892abcda0f6c896070ff8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abf8e6ac472f892abcda0f6c896070ff8">&#9670;&#160;</a></span>d_numLocallyOwnedIndices</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numLocallyOwnedIndices</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of locally owned indices in the current processor </p>
+
+</div>
+</div>
+<a id="ab511a6d8eff3bdea79fc1b54338c419f" name="ab511a6d8eff3bdea79fc1b54338c419f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab511a6d8eff3bdea79fc1b54338c419f">&#9670;&#160;</a></span>d_numOwnedIndicesForTargetProcs</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numOwnedIndicesForTargetProcs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Vector of size number of target processors to store how many locally owned indices of this current processor are need ghost in each of the target processors. </p>
+
+</div>
+</div>
+<a id="a0f897b13e30392681614a75e08d83f1e" name="a0f897b13e30392681614a75e08d83f1e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0f897b13e30392681614a75e08d83f1e">&#9670;&#160;</a></span>d_numTargetProcs</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_numTargetProcs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Number of target processors for the current processor. A target processor is one which owns at least one of the locally owned indices of this processor as its ghost index. </p>
+
+</div>
+</div>
+<a id="a7dcb16c07d7c9a49262cf0ef4e1493c4" name="a7dcb16c07d7c9a49262cf0ef4e1493c4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7dcb16c07d7c9a49262cf0ef4e1493c4">&#9670;&#160;</a></span>d_targetProcIds</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>&gt; <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt;::d_targetProcIds</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Vector to store the target processor Ids. A target processor is one which contains at least one of the locally owned indices of this processor as its ghost index. </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_m_p_i_pattern_p2_p_8h_source.html">MPIPatternP2P.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
+<a href="#pri-attribs">Private Attributes</a> &#124;
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+  <div class="headertitle"><div class="title">dftfe::utils::mpi::MPIRequestersNBX Class Reference</div></div>
+</div><!--header-->
+<div class="contents">
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+<p><code>#include &lt;<a class="el" href="_m_p_i_requesters_n_b_x_8h_source.html">MPIRequestersNBX.h</a>&gt;</code></p>
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+ <div class="center">
+  <img src="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.png" usemap="#dftfe::utils::mpi::MPIRequestersNBX_map" alt=""/>
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+          <td class="memname">dftfe::utils::mpi::MPIRequestersNBX::MPIRequestersNBX </td>
+          <td>(</td>
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+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a63da5b468e92b01eb7bd529b50fae7b4">&#9670;&#160;</a></span>MPIRequestersNBX() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
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+          <td class="memname">dftfe::utils::mpi::MPIRequestersNBX::MPIRequestersNBX </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">default</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a8024f9fd7a865d33a1fed31e10555a84" name="a8024f9fd7a865d33a1fed31e10555a84"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8024f9fd7a865d33a1fed31e10555a84">&#9670;&#160;</a></span>finish()</h2>
+
+<div class="memitem">
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+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::mpi::MPIRequestersNBX::finish </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>After all processors have received all the incoming messages, the MPI data structures can be freed and the received messages can be processed. </p>
+
+</div>
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a7def9c106f88f6e3e9806b7a96ffb6bd">&#9670;&#160;</a></span>getRequestingRankIds()</h2>
+
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+      <table class="memname">
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+          <td class="memname">std::vector&lt; <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> &gt; dftfe::utils::mpi::MPIRequestersNBX::getRequestingRankIds </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">override</span><span class="mlabel">virtual</span></span>  </td>
+  </tr>
+</table>
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+<p>Implements <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a7e390ee3eacecc00e4968829fa21bd9f">dftfe::utils::mpi::MPIRequestersBase</a>.</p>
+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a9976370f3a761778aa4f93a219696ddb">&#9670;&#160;</a></span>haveAllIncomingMsgsReceived()</h2>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::utils::mpi::MPIRequestersNBX::haveAllIncomingMsgsReceived </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<p>Check whether all of the incoming messages from other processors to the current processor have been received. </p>
+
+</div>
+</div>
+<a id="afe6d8fea4abc84150e1fbc00967d60bf" name="afe6d8fea4abc84150e1fbc00967d60bf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afe6d8fea4abc84150e1fbc00967d60bf">&#9670;&#160;</a></span>haveAllLocalSendReceived()</h2>
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+<div class="memitem">
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+  <td class="mlabels-left">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> dftfe::utils::mpi::MPIRequestersNBX::haveAllLocalSendReceived </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Check whether all of message sent from the current processor to other processors have been received or not </p>
+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#acfdf3a750a9e5d713eab717ad2247377">&#9670;&#160;</a></span>probeAndReceiveIncomingMsg()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::mpi::MPIRequestersNBX::probeAndReceiveIncomingMsg </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
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+<p>Probe for an incoming message and if there is one receive it </p>
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+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<p>Signal to all other processors that for this processor all its message sent to other processors have been received. This is done nonblocking barrier (i.e., MPI_IBarrier). </p>
+
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+</div>
+<a id="aaa5098493d6e441db02af3e9c3e58315" name="aaa5098493d6e441db02af3e9c3e58315"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaa5098493d6e441db02af3e9c3e58315">&#9670;&#160;</a></span>startLocalSend()</h2>
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::mpi::MPIRequestersNBX::startLocalSend </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
+<p>Start to sending message to all the target processors </p>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
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+<h2 class="memtitle"><span class="permalink"><a href="#af44d9360cc05201f6921c4450a4b6f18">&#9670;&#160;</a></span>d_barrierRequest</h2>
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+  </td>
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+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+  </td>
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+  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a9e68d7e9d19fede69f3d74090bb136de">&#9670;&#160;</a></span>d_numProcessors</h2>
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+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::utils::mpi::MPIRequestersNBX::d_numProcessors</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae6fd6034fdd78867323c4307f29fada6" name="ae6fd6034fdd78867323c4307f29fada6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae6fd6034fdd78867323c4307f29fada6">&#9670;&#160;</a></span>d_recvBuffers</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::unique_ptr&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; dftfe::utils::mpi::MPIRequestersNBX::d_recvBuffers</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+<p>Buffers for receiving requests. We use a vector of pointers because that guarantees that the buffers themselves are never moved around in memory, even if the vector is resized and consequently its elements (the pointers) are moved around. </p>
+
+</div>
+</div>
+<a id="a134c739435c152b72ca800529851da6d" name="a134c739435c152b72ca800529851da6d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a134c739435c152b72ca800529851da6d">&#9670;&#160;</a></span>d_recvRequests</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::unique_ptr&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Request</a>&gt; &gt; dftfe::utils::mpi::MPIRequestersNBX::d_recvRequests</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Requests for receiving requests. </p>
+
+</div>
+</div>
+<a id="a37d15703d5e925a20ed8b6a9c4ac5555" name="a37d15703d5e925a20ed8b6a9c4ac5555"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a37d15703d5e925a20ed8b6a9c4ac5555">&#9670;&#160;</a></span>d_requestingProcesses</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::set&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>&gt; dftfe::utils::mpi::MPIRequestersNBX::d_requestingProcesses</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+<p>List of processes who have made a request to this process. </p>
+
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+<h2 class="memtitle"><span class="permalink"><a href="#a80c3ddada24f55799061bdaf38db4cb8">&#9670;&#160;</a></span>d_sendBuffers</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; dftfe::utils::mpi::MPIRequestersNBX::d_sendBuffers</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Buffers for sending requests. </p>
+
+</div>
+</div>
+<a id="a67be2152c97e45e556c0e865bdfa569a" name="a67be2152c97e45e556c0e865bdfa569a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a67be2152c97e45e556c0e865bdfa569a">&#9670;&#160;</a></span>d_sendRequests</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Request</a>&gt; dftfe::utils::mpi::MPIRequestersNBX::d_sendRequests</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Requests for sending requests. </p>
+
+</div>
+</div>
+<a id="a9eccf7d344d6bca7739c628f1d88ba3d" name="a9eccf7d344d6bca7739c628f1d88ba3d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9eccf7d344d6bca7739c628f1d88ba3d">&#9670;&#160;</a></span>d_targetIDs</h2>
+
+<div class="memitem">
+<div class="memproto">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>&gt; dftfe::utils::mpi::MPIRequestersNBX::d_targetIDs</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</table>
+</div><div class="memdoc">
+<p>List of processes this processor wants to send requests to. </p>
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_m_p_i_requesters_n_b_x_8h_source.html">MPIRequestersNBX.h</a></li>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<div id="nav-path" class="navpath">
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; Member List</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>This is the complete list of members for <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a>, including all inherited members.</p>
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+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#ab2a0e04f6fa5757b6a33e19baac589bf">d_storedAdaptiveBallRadius</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a1bc91d04fc02aa4e0b2296781c0af1cd">d_vselfBinConstraintMatrices</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a5f7af2fa2c935dd29d77c97cd166c55e">d_vselfBinField</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#adeea81b54823aef5cc7396e65a38b68e">d_vselfFieldBins</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#ab1823427be014f89e099551ac9a1a004">d_vselfFieldDerRBins</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a697d19a037d588bbaaa031a3399051cc">d_vselfFieldPerturbedBins</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#adb96700444c2a24e822808bb890ff509">getAtomIdBinIdMapLocalAllImages</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#ad7dc16b81e6779100b6231e6cc918bec">getAtomIdsBins</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a84a105106f0c8bde2eff23107cc731b4">getAtomImageIdsBins</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a4887d6b82123f485217d83d36adea58c">getBoundaryFlagsBins</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a440a6efe552e14880fe777e052643f9d">getBoundaryFlagsBinsOnlyChargeId</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#abd6af334d47707a3b9b1c665b29615e9">getClosestAtomIdsBins</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#ae5c142f1d7129aaf3aeca200109d06c4">getClosestAtomLocationsBins</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#aa5d89fc0d05a58d01c4ec6957e4ede40">getPerturbedVselfFieldBins</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a597b20011ff3b55472cd08adbd275a4a">getStoredAdaptiveBallRadius</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#acfcb9299ef59b63e4b3b350a30923e80">getVselfFieldBins</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a813f7b3e680b81d674c1454cf2d0fca0">getVselfFieldDerRBins</a>() const</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a872f830ddc0d284b8194ef221e8ec1f3">locateAtomsInBins</a>(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler)</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#ae472e9ef7d89e4d634944a1e77905b07">mpi_communicator</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#aae13fb031774ac9e602fbce9dd77e2e9">n_mpi_processes</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a919a4af250666aa72f596e03aaebf193">pcout</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#a59cb9728687be03b06be69786ef5ec64">solveVselfInBins</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int offset, const unsigned int matrixFreeQuadratureIdAX, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPeriodicConstraintMatrix, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;imageCharges, std::vector&lt; std::vector&lt; double &gt; &gt; &amp;localVselfs, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;bQuadValuesAllAtoms, std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtoms, std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtomsImages, std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &amp;bCellNonTrivialAtomIds, std::vector&lt; std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &gt; &amp;bCellNonTrivialAtomIdsBins, std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &amp;bCellNonTrivialAtomImageIds, std::vector&lt; std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &gt; &amp;bCellNonTrivialAtomImageIdsBins, const std::vector&lt; double &gt; &amp;smearingWidths, std::vector&lt; double &gt; &amp;smearedChargeScaling, const unsigned int smearedChargeQuadratureId, const bool useSmearedCharges=false, const bool isVselfPerturbationSolve=false)</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#ac07ffae341183478cedc5d94dd007720">solveVselfInBinsPerturbedDomain</a>(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int mfBaseDofHandlerIndex, const unsigned int matrixFreeQuadratureIdAX, const unsigned int offset, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPeriodicConstraintMatrix, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;imageCharges, const std::vector&lt; double &gt; &amp;smearingWidths, const unsigned int smearedChargeQuadratureId, const bool useSmearedCharges=false)</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#af41dd68b7d4bda12037b4bd652e4af19">this_mpi_process</a></td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"><span class="mlabel">private</span></td></tr>
+  <tr class="odd"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#ae1227aa5898f520d3551197a986830ec">updateBinsBc</a>(std::vector&lt; const dealii::AffineConstraints&lt; double &gt; * &gt; &amp;constraintsVector, const dealii::AffineConstraints&lt; double &gt; &amp;onlyHangingNodeConstraints, const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;imageCharges, const bool vselfPerturbationUpdateForStress=false)</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
+  <tr class="even"><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html#ac1d6f042d3dc7994a99ee3ef3bdfb7b9">vselfBinsManager</a>(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;mpi_intercomm_kpts, const dftParameters &amp;dftParams)</td><td class="entry"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="entry"></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a></li>  </ul>
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+<a href="#pub-methods">Public Member Functions</a> &#124;
+<a href="#pri-methods">Private Member Functions</a> &#124;
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+<a href="classdftfe_1_1vself_bins_manager-members.html">List of all members</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; Class Template Reference</div></div>
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+<p>Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. template parameter FEOrderElectro is the finite element polynomial order.  
+ <a href="#details">More...</a></p>
+
+<p><code>#include &lt;<a class="el" href="vself_bins_manager_8h_source.html">vselfBinsManager.h</a>&gt;</code></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="pub-methods" name="pub-methods"></a>
+Public Member Functions</h2></td></tr>
+<tr class="memitem:ac1d6f042d3dc7994a99ee3ef3bdfb7b9" id="r_ac1d6f042d3dc7994a99ee3ef3bdfb7b9"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac1d6f042d3dc7994a99ee3ef3bdfb7b9">vselfBinsManager</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_intercomm_kpts</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:ac1d6f042d3dc7994a99ee3ef3bdfb7b9"><td class="mdescLeft">&#160;</td><td class="mdescRight">Constructor.  <br /></td></tr>
+<tr class="separator:ac1d6f042d3dc7994a99ee3ef3bdfb7b9"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a22bf860da00a54ad61404ec1d8cb1e8c"><td class="mdescLeft">&#160;</td><td class="mdescRight">Categorize atoms into bins based on self-potential ball radius around each atom such that no two atoms in each bin has overlapping balls.  <br /></td></tr>
+<tr class="separator:a22bf860da00a54ad61404ec1d8cb1e8c"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:ae1227aa5898f520d3551197a986830ec"><td class="memSeparator" colspan="2">&#160;</td></tr>
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&gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">localVselfs</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bQuadValuesAllAtoms</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtoms</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtomsImages</a>, std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bCellNonTrivialAtomIds</a>, std::vector&lt; 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+<tr class="memdesc:a59cb9728687be03b06be69786ef5ec64"><td class="mdescLeft">&#160;</td><td class="mdescRight">Solve nuclear electrostatic self-potential of atoms in each bin one-by-one.  <br /></td></tr>
+<tr class="separator:a59cb9728687be03b06be69786ef5ec64"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:ac07ffae341183478cedc5d94dd007720"><td class="mdescLeft">&#160;</td><td class="mdescRight">Solve nuclear electrostatic self-potential of atoms in each bin in a perturbed domain (used for cell stress calculation)  <br /></td></tr>
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+<tr class="separator:af41dd68b7d4bda12037b4bd652e4af19"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a919a4af250666aa72f596e03aaebf193" id="r_a919a4af250666aa72f596e03aaebf193"><td class="memItemLeft" align="right" valign="top">dealii::ConditionalOStream&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a919a4af250666aa72f596e03aaebf193">pcout</a></td></tr>
+<tr class="separator:a919a4af250666aa72f596e03aaebf193"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><div class="compoundTemplParams">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt;<br />
+class dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</div><p>Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. template parameter FEOrderElectro is the finite element polynomial order. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das, Phani Motamarri </dd></dl>
+</div><h2 class="groupheader">Constructor &amp; Destructor Documentation</h2>
+<a id="ac1d6f042d3dc7994a99ee3ef3bdfb7b9" name="ac1d6f042d3dc7994a99ee3ef3bdfb7b9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac1d6f042d3dc7994a99ee3ef3bdfb7b9">&#9670;&#160;</a></span>vselfBinsManager()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::vselfBinsManager </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_intercomm_kpts</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Constructor. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">mpi_comm_parent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramname">mpi_comm_domain</td><td>domain decomposition mpi communicator </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Function Documentation</h2>
+<a id="a22bf860da00a54ad61404ec1d8cb1e8c" name="a22bf860da00a54ad61404ec1d8cb1e8c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a22bf860da00a54ad61404ec1d8cb1e8c">&#9670;&#160;</a></span>createAtomBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::createAtomBins </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintsVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>onlyHangingNodeConstraints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imagePositions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageCharges</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>radiusAtomBall</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Categorize atoms into bins based on self-potential ball radius around each atom such that no two atoms in each bin has overlapping balls. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[out]</td><td class="paramname">constraintsVector</td><td>constraintsVector to which the vself bins solve constraint matrices will be pushed back </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dofHandler</td><td>DofHandler object </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">constraintMatrix</td><td>dealii::AffineConstraints&lt;double&gt; which was used for the total electrostatics solve </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomLocations</td><td>global atom locations and charge values data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imagePositions</td><td>image atoms positions data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageIds</td><td>image atoms Ids data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageCharges</td><td>image atoms charge values data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">radiusAtomBall</td><td>self-potential ball radius </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ad6061e11aa96ae2515c432b0cfee1e4e" name="ad6061e11aa96ae2515c432b0cfee1e4e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad6061e11aa96ae2515c432b0cfee1e4e">&#9670;&#160;</a></span>createAtomBinsSanityCheck()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::createAtomBinsSanityCheck </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>onlyHangingNodeConstraints</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>sanity check for Dirichlet boundary conditions on the vself balls in each bin </p>
+
+</div>
+</div>
+<a id="adb96700444c2a24e822808bb890ff509" name="adb96700444c2a24e822808bb890ff509"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adb96700444c2a24e822808bb890ff509">&#9670;&#160;</a></span>getAtomIdBinIdMapLocalAllImages()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getAtomIdBinIdMapLocalAllImages </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>get const reference to d_atomIdBinIdMapLocalAllImages </p>
+
+</div>
+</div>
+<a id="ad7dc16b81e6779100b6231e6cc918bec" name="ad7dc16b81e6779100b6231e6cc918bec"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad7dc16b81e6779100b6231e6cc918bec">&#9670;&#160;</a></span>getAtomIdsBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::set&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getAtomIdsBins </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>get const reference map of binIds and atomIds </p>
+
+</div>
+</div>
+<a id="a84a105106f0c8bde2eff23107cc731b4" name="a84a105106f0c8bde2eff23107cc731b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a84a105106f0c8bde2eff23107cc731b4">&#9670;&#160;</a></span>getAtomImageIdsBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::set&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getAtomImageIdsBins </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>get const reference map of binIds and atomIds </p>
+
+</div>
+</div>
+<a id="a4887d6b82123f485217d83d36adea58c" name="a4887d6b82123f485217d83d36adea58c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4887d6b82123f485217d83d36adea58c">&#9670;&#160;</a></span>getBoundaryFlagsBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::map&lt; dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getBoundaryFlagsBins </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>get const reference to map of global dof index and vself solve boundary flag in each bin </p>
+
+</div>
+</div>
+<a id="a440a6efe552e14880fe777e052643f9d" name="a440a6efe552e14880fe777e052643f9d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a440a6efe552e14880fe777e052643f9d">&#9670;&#160;</a></span>getBoundaryFlagsBinsOnlyChargeId()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::map&lt; dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getBoundaryFlagsBinsOnlyChargeId </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>get const reference to map of global dof index and vself solve boundary flag in each bin </p>
+
+</div>
+</div>
+<a id="abd6af334d47707a3b9b1c665b29615e9" name="abd6af334d47707a3b9b1c665b29615e9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abd6af334d47707a3b9b1c665b29615e9">&#9670;&#160;</a></span>getClosestAtomIdsBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::map&lt; dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getClosestAtomIdsBins </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>get const reference to map of global dof index and vself field initial value in each bin </p>
+
+</div>
+</div>
+<a id="ae5c142f1d7129aaf3aeca200109d06c4" name="ae5c142f1d7129aaf3aeca200109d06c4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae5c142f1d7129aaf3aeca200109d06c4">&#9670;&#160;</a></span>getClosestAtomLocationsBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::map&lt; dealii::types::global_dof_index, dealii::Point&lt; 3 &gt; &gt; &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getClosestAtomLocationsBins </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>get const reference to map of global dof index and vself field initial value in each bin </p>
+
+</div>
+</div>
+<a id="aa5d89fc0d05a58d01c4ec6957e4ede40" name="aa5d89fc0d05a58d01c4ec6957e4ede40"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa5d89fc0d05a58d01c4ec6957e4ede40">&#9670;&#160;</a></span>getPerturbedVselfFieldBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getPerturbedVselfFieldBins </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>perturbation of vself solution field to be used to evaluate the Gateaux derivative of vself field with respect to affine strain components using central finite difference </p>
+
+</div>
+</div>
+<a id="a597b20011ff3b55472cd08adbd275a4a" name="a597b20011ff3b55472cd08adbd275a4a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a597b20011ff3b55472cd08adbd275a4a">&#9670;&#160;</a></span>getStoredAdaptiveBallRadius()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getStoredAdaptiveBallRadius </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>get stored adaptive ball radius </p>
+
+</div>
+</div>
+<a id="acfcb9299ef59b63e4b3b350a30923e80" name="acfcb9299ef59b63e4b3b350a30923e80"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acfcb9299ef59b63e4b3b350a30923e80">&#9670;&#160;</a></span>getVselfFieldBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getVselfFieldBins </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>get const reference to solved vself fields </p>
+
+</div>
+</div>
+<a id="a813f7b3e680b81d674c1454cf2d0fca0" name="a813f7b3e680b81d674c1454cf2d0fca0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a813f7b3e680b81d674c1454cf2d0fca0">&#9670;&#160;</a></span>getVselfFieldDerRBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::getVselfFieldDerRBins </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td> const</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>get const reference to del{vself}/del{R_i} fields </p>
+
+</div>
+</div>
+<a id="a872f830ddc0d284b8194ef221e8ec1f3" name="a872f830ddc0d284b8194ef221e8ec1f3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a872f830ddc0d284b8194ef221e8ec1f3">&#9670;&#160;</a></span>locateAtomsInBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::locateAtomsInBins </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandler</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>locate underlying fem nodes for atoms in bins. </p>
+
+</div>
+</div>
+<a id="a59cb9728687be03b06be69786ef5ec64" name="a59cb9728687be03b06be69786ef5ec64"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a59cb9728687be03b06be69786ef5ec64">&#9670;&#160;</a></span>solveVselfInBins()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::solveVselfInBins </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>offset</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>matrixFreeQuadratureIdAX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hangingPeriodicConstraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imagePositions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageCharges</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>localVselfs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bQuadValuesAllAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bQuadAtomIdsAllAtoms</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bQuadAtomIdsAllAtomsImages</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bCellNonTrivialAtomIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bCellNonTrivialAtomIdsBins</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bCellNonTrivialAtomImageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::map&lt; dealii::CellId, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bCellNonTrivialAtomImageIdsBins</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearingWidths</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearedChargeScaling</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSmearedCharges</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isVselfPerturbationSolve</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Solve nuclear electrostatic self-potential of atoms in each bin one-by-one. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">matrix_free_data</td><td>MatrixFree object </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">offset</td><td>MatrixFree object starting offset for vself bins solve </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">phiExt</td><td>sum of the self-potential fields of all atoms and image atoms </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">phiExtConstraintMatrix</td><td>constraintMatrix corresponding to phiExt </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imagePositions</td><td>image atoms positions data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageIds</td><td>image atoms Ids data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageCharges</td><td>image atoms charge values data * </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">localVselfs</td><td>peak self-potential values of atoms in the local processor </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ac07ffae341183478cedc5d94dd007720" name="ac07ffae341183478cedc5d94dd007720"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac07ffae341183478cedc5d94dd007720">&#9670;&#160;</a></span>solveVselfInBinsPerturbedDomain()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::solveVselfInBinsPerturbedDomain </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>mfBaseDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>matrixFreeQuadratureIdAX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>offset</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hangingPeriodicConstraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imagePositions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageCharges</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>smearingWidths</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>smearedChargeQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useSmearedCharges</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Solve nuclear electrostatic self-potential of atoms in each bin in a perturbed domain (used for cell stress calculation) </p>
+
+</div>
+</div>
+<a id="ae1227aa5898f520d3551197a986830ec" name="ae1227aa5898f520d3551197a986830ec"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae1227aa5898f520d3551197a986830ec">&#9670;&#160;</a></span>updateBinsBc()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::updateBinsBc </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; * &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintsVector</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>onlyHangingNodeConstraints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>atomLocations</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imagePositions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageIds</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>imageCharges</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>vselfPerturbationUpdateForStress</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Categorize atoms into bins based on self-potential ball radius around each atom such that no two atoms in each bin has overlapping balls. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[out]</td><td class="paramname">constraintsVector</td><td>constraintsVector to which the vself bins solve constraint matrices will be pushed back </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">dofHandler</td><td>DofHandler object </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">constraintMatrix</td><td>dealii::AffineConstraints&lt;double&gt; which was used for the total electrostatics solve </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">atomLocations</td><td>global atom locations and charge values data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imagePositions</td><td>image atoms positions data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageIds</td><td>image atoms Ids data </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">imageCharges</td><td>image atoms charge values data </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<h2 class="groupheader">Member Data Documentation</h2>
+<a id="ae2c6fab008cb86a67f1237524f8fbfaa" name="ae2c6fab008cb86a67f1237524f8fbfaa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae2c6fab008cb86a67f1237524f8fbfaa">&#9670;&#160;</a></span>d_atomIdBinIdMapLocalAllImages</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_atomIdBinIdMapLocalAllImages</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Internal data: stores the map of atom Id (only in the local processor) to the vself bin Id. Populated in solve vself in Bins </p>
+
+</div>
+</div>
+<a id="adf4e2683d85cf1cf886f112b35b79d83" name="adf4e2683d85cf1cf886f112b35b79d83"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adf4e2683d85cf1cf886f112b35b79d83">&#9670;&#160;</a></span>d_atomLocations</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::vector&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_atomLocations</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for input atomLocations argument in createAtomBins function </p>
+
+</div>
+</div>
+<a id="a28b74bc16c90abd791a722aecfd4cb59" name="a28b74bc16c90abd791a722aecfd4cb59"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a28b74bc16c90abd791a722aecfd4cb59">&#9670;&#160;</a></span>d_atomsInBin</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_atomsInBin</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Map of locally relevant global dof index and the atomic charge in each bin </p>
+
+</div>
+</div>
+<a id="a7b505327d1408e681bb2f3dcf6715bd0" name="a7b505327d1408e681bb2f3dcf6715bd0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7b505327d1408e681bb2f3dcf6715bd0">&#9670;&#160;</a></span>d_bins</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::set&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_bins</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>map of binIds and atomIds </p>
+
+</div>
+</div>
+<a id="a5315714963c5b459d8bb572e9644edfb" name="a5315714963c5b459d8bb572e9644edfb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5315714963c5b459d8bb572e9644edfb">&#9670;&#160;</a></span>d_binsImages</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::map&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, std::set&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_binsImages</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>map of binIds and atomIds and imageIds </p>
+
+</div>
+</div>
+<a id="a8be997c5a81cf19061d5790ce8dd5bac" name="a8be997c5a81cf19061d5790ce8dd5bac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8be997c5a81cf19061d5790ce8dd5bac">&#9670;&#160;</a></span>d_boundaryFlag</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_boundaryFlag</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>map of global dof index and vself solve boundary flag (chargeId or </p>
+
+</div>
+</div>
+<a id="a12800ef9cf62378cadb5aab5cec4948d" name="a12800ef9cf62378cadb5aab5cec4948d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a12800ef9cf62378cadb5aab5cec4948d">&#9670;&#160;</a></span>d_boundaryFlagOnlyChargeId</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_boundaryFlagOnlyChargeId</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>map of global dof index and vself solve boundary flag (only chargeId)in each bin </p>
+
+</div>
+</div>
+<a id="a923bdc04447ec16c3b884b40ff2dd17a" name="a923bdc04447ec16c3b884b40ff2dd17a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a923bdc04447ec16c3b884b40ff2dd17a">&#9670;&#160;</a></span>d_closestAtomBin</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_closestAtomBin</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>map of global dof index and vself field initial value in each bin </p>
+
+</div>
+</div>
+<a id="afe7f09f230aec374f0a9ec2e04dbeebd" name="afe7f09f230aec374f0a9ec2e04dbeebd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afe7f09f230aec374f0a9ec2e04dbeebd">&#9670;&#160;</a></span>d_constraintsOnlyHangingInfo</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_constraintsOnlyHangingInfo</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>storage for optimized constraints handling object </p>
+
+</div>
+</div>
+<a id="ab1398d25c9781dd8cec6b7332ee93914" name="ab1398d25c9781dd8cec6b7332ee93914"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab1398d25c9781dd8cec6b7332ee93914">&#9670;&#160;</a></span>d_dftParams</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a>&amp; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_dftParams</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af97a02ff3063f6af077f651c8c5f55f0" name="af97a02ff3063f6af077f651c8c5f55f0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af97a02ff3063f6af077f651c8c5f55f0">&#9670;&#160;</a></span>d_dofClosestChargeLocationMap</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::types::global_dof_index, dealii::Point&lt;3&gt; &gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_dofClosestChargeLocationMap</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>map of global dof index to location of closest charge </p>
+
+</div>
+</div>
+<a id="a99e67ab70d28e5e88fae92bc6cf75156" name="a99e67ab70d28e5e88fae92bc6cf75156"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a99e67ab70d28e5e88fae92bc6cf75156">&#9670;&#160;</a></span>d_mpiCommParent</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_mpiCommParent</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0ba6354893119d01250c50ed95fec07a" name="a0ba6354893119d01250c50ed95fec07a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0ba6354893119d01250c50ed95fec07a">&#9670;&#160;</a></span>d_mpiInterCommKpts</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_mpiInterCommKpts</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab2a0e04f6fa5757b6a33e19baac589bf" name="ab2a0e04f6fa5757b6a33e19baac589bf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab2a0e04f6fa5757b6a33e19baac589bf">&#9670;&#160;</a></span>d_storedAdaptiveBallRadius</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_storedAdaptiveBallRadius</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Vself ball radius. This is stored after the first call to createAtomBins and reused for subsequent calls </p>
+
+</div>
+</div>
+<a id="a1bc91d04fc02aa4e0b2296781c0af1cd" name="a1bc91d04fc02aa4e0b2296781c0af1cd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1bc91d04fc02aa4e0b2296781c0af1cd">&#9670;&#160;</a></span>d_vselfBinConstraintMatrices</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;dealii::AffineConstraints&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_vselfBinConstraintMatrices</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>vector of constraint matrices for vself bins </p>
+
+</div>
+</div>
+<a id="a5f7af2fa2c935dd29d77c97cd166c55e" name="a5f7af2fa2c935dd29d77c97cd166c55e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5f7af2fa2c935dd29d77c97cd166c55e">&#9670;&#160;</a></span>d_vselfBinField</h2>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;std::map&lt;dealii::types::global_dof_index, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_vselfBinField</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>map of global dof index and vself field initial value in each bin </p>
+
+</div>
+</div>
+<a id="adeea81b54823aef5cc7396e65a38b68e" name="adeea81b54823aef5cc7396e65a38b68e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adeea81b54823aef5cc7396e65a38b68e">&#9670;&#160;</a></span>d_vselfFieldBins</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_vselfFieldBins</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>solved vself solution field for each bin </p>
+
+</div>
+</div>
+<a id="ab1823427be014f89e099551ac9a1a004" name="ab1823427be014f89e099551ac9a1a004"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab1823427be014f89e099551ac9a1a004">&#9670;&#160;</a></span>d_vselfFieldDerRBins</h2>
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+<div class="memitem">
+<div class="memproto">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_vselfFieldDerRBins</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>solved del{vself}/del{R_i} solution field for each bin </p>
+
+</div>
+</div>
+<a id="a697d19a037d588bbaaa031a3399051cc" name="a697d19a037d588bbaaa031a3399051cc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a697d19a037d588bbaaa031a3399051cc">&#9670;&#160;</a></span>d_vselfFieldPerturbedBins</h2>
+
+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt;<a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &gt; <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::d_vselfFieldPerturbedBins</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>perturbation of vself solution field to be used to evaluate the Gateaux derivative of vself field with respect to affine strain components using central finite difference </p>
+
+</div>
+</div>
+<a id="ae472e9ef7d89e4d634944a1e77905b07" name="ae472e9ef7d89e4d634944a1e77905b07"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae472e9ef7d89e4d634944a1e77905b07">&#9670;&#160;</a></span>mpi_communicator</h2>
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+<div class="memitem">
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::mpi_communicator</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aae13fb031774ac9e602fbce9dd77e2e9" name="aae13fb031774ac9e602fbce9dd77e2e9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aae13fb031774ac9e602fbce9dd77e2e9">&#9670;&#160;</a></span>n_mpi_processes</h2>
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::n_mpi_processes</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
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+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a919a4af250666aa72f596e03aaebf193" name="a919a4af250666aa72f596e03aaebf193"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a919a4af250666aa72f596e03aaebf193">&#9670;&#160;</a></span>pcout</h2>
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+<div class="memitem">
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+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::ConditionalOStream <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::pcout</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af41dd68b7d4bda12037b4bd652e4af19" name="af41dd68b7d4bda12037b4bd652e4af19"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af41dd68b7d4bda12037b4bd652e4af19">&#9670;&#160;</a></span>this_mpi_process</h2>
+
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+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> &gt;::this_mpi_process</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">private</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<hr/>The documentation for this class was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="vself_bins_manager_8h_source.html">vselfBinsManager.h</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<dl class="classindex even">
+<dt class="alphachar"><a id="letter_C" name="letter_C">C</a></dt>
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+<dl class="classindex odd">
+<dt class="alphachar"><a id="letter_D" name="letter_D">D</a></dt>
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+<dl class="classindex even">
+<dt class="alphachar"><a id="letter_E" name="letter_E">E</a></dt>
+<dd><a class="el" href="classdftfe_1_1eigen_solver_class.html">eigenSolverClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html">Element</a> (<a class="el" href="namespacedftfe_1_1pseudo_utils.html">dftfe::pseudoUtils</a>)</dd><dd><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1energy_calculator.html">energyCalculator</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html">excDensityGGAClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html">excDensityLDAClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1exc_manager.html">excManager</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html">excWavefunctionNoneClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
+<dl class="classindex odd">
+<dt class="alphachar"><a id="letter_F" name="letter_F">F</a></dt>
+<dd><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">FEBasisOperations</a> (<a class="el" href="namespacedftfe_1_1basis.html">dftfe::basis</a>)</dd><dd><a class="el" href="classdftfe_1_1force_class.html">forceClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
+<dl class="classindex even">
+<dt class="alphachar"><a id="letter_G" name="letter_G">G</a></dt>
+<dd><a class="el" href="classdftfe_1_1geometry_optimization_class.html">geometryOptimizationClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1geo_opt_cell.html">geoOptCell</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1geo_opt_ion.html">geoOptIon</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
+<dl class="classindex odd">
+<dt class="alphachar"><a id="letter_K" name="letter_K">K</a></dt>
+<dd><a class="el" href="classdftfe_1_1kerker_solver_problem.html">kerkerSolverProblem</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">KohnShamHamiltonianOperator</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
+<dl class="classindex even">
+<dt class="alphachar"><a id="letter_L" name="letter_L">L</a></dt>
+<dd><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html">LBFGSNonLinearSolver</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1linear_solver.html">linearSolver</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
+<dl class="classindex odd">
+<dt class="alphachar"><a id="letter_M" name="letter_M">M</a></dt>
+<dd><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html">MemoryManager</a> (<a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html">MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a> (<a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a> (<a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html">MemoryTransfer</a> (<a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html">MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a> (<a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a>)</dd><dd><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">meshMovementAffineTransform</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1mesh_movement_class.html">meshMovementClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">meshMovementGaussianClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1_mixing_scheme.html">MixingScheme</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">molecularDynamicsClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html">MPICommunicatorP2P</a> (<a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html">MPICommunicatorP2PKernels</a> (<a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">MPIPatternP2P</a> (<a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html">MPIRequestersBase</a> (<a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html">MPIRequestersNBX</a> (<a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a>)</dd><dd><a class="el" href="classdftfe_1_1dft_utils_1_1_m_p_i_write_on_file.html">MPIWriteOnFile</a> (<a class="el" href="namespacedftfe_1_1dft_utils.html">dftfe::dftUtils</a>)</dd><dd><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a> (<a class="el" href="namespacedftfe_1_1linear_algebra.html">dftfe::linearAlgebra</a>)</dd></dl>
+<dl class="classindex even">
+<dt class="alphachar"><a id="letter_N" name="letter_N">N</a></dt>
+<dd><a class="el" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">nudgedElasticBandClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
+<dl class="classindex odd">
+<dt class="alphachar"><a id="letter_O" name="letter_O">O</a></dt>
+<dd><a class="el" href="classdftfe_1_1oncv_class.html">oncvClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html">OptimizedIndexSet</a> (<a class="el" href="namespacedftfe_1_1utils.html">dftfe::utils</a>)</dd></dl>
+<dl class="classindex even">
+<dt class="alphachar"><a id="letter_P" name="letter_P">P</a></dt>
+<dd><a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html">PeriodicTable</a> (<a class="el" href="namespacedftfe_1_1pseudo_utils.html">dftfe::pseudoUtils</a>)</dd><dd><a class="el" href="classdftfe_1_1poisson_solver_problem.html">poissonSolverProblem</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="classdftfe_1_1dft_utils_1_1_pool.html">Pool</a> (<a class="el" href="namespacedftfe_1_1dft_utils.html">dftfe::dftUtils</a>)</dd><dd><a class="el" href="classdftfe_1_1_process_grid.html">ProcessGrid</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
+<dl class="classindex odd">
+<dt class="alphachar"><a id="letter_Q" name="letter_Q">Q</a></dt>
+<dd><a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html">QuadDataCompositeWrite</a> (<a class="el" href="namespacedftfe_1_1dft_utils.html">dftfe::dftUtils</a>)</dd></dl>
+<dl class="classindex even">
+<dt class="alphachar"><a id="letter_R" name="letter_R">R</a></dt>
+<dd><a class="el" href="classdftfe_1_1run_parameters.html">runParameters</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
+<dl class="classindex odd">
+<dt class="alphachar"><a id="letter_S" name="letter_S">S</a></dt>
+<dd><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd><dd><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html">singlePrecType</a> (<a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a>)</dd><dd><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01double_01_4.html">singlePrecType&lt; double &gt;</a> (<a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a>)</dd><dd><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4.html">singlePrecType&lt; std::complex&lt; double &gt; &gt;</a> (<a class="el" href="namespacedftfe_1_1utils_1_1mpi.html">dftfe::utils::mpi</a>)</dd><dd><a class="el" href="classdftfe_1_1symmetry_class.html">symmetryClass</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
+<dl class="classindex even">
+<dt class="alphachar"><a id="letter_T" name="letter_T">T</a></dt>
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+<dl class="classindex odd">
+<dt class="alphachar"><a id="letter_V" name="letter_V">V</a></dt>
+<dd><a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a> (<a class="el" href="namespacedftfe.html">dftfe</a>)</dd></dl>
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diff --git a/clipboard.js b/clipboard.js
new file mode 100644
index 000000000..42c1fb0e0
--- /dev/null
+++ b/clipboard.js
@@ -0,0 +1,61 @@
+/**
+
+The code below is based on the Doxygen Awesome project, see
+https://github.com/jothepro/doxygen-awesome-css
+
+MIT License
+
+Copyright (c) 2021 - 2022 jothepro
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.
+
+*/
+
+let clipboard_title = "Copy to clipboard"
+let clipboard_icon = `<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24" width="24" height="24"><path d="M0 0h24v24H0V0z" fill="none"/><path d="M16 1H4c-1.1 0-2 .9-2 2v14h2V3h12V1zm3 4H8c-1.1 0-2 .9-2 2v14c0 1.1.9 2 2 2h11c1.1 0 2-.9 2-2V7c0-1.1-.9-2-2-2zm0 16H8V7h11v14z"/></svg>`
+let clipboard_successIcon = `<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24" width="24" height="24"><path d="M0 0h24v24H0V0z" fill="none"/><path d="M9 16.17L4.83 12l-1.42 1.41L9 19 21 7l-1.41-1.41L9 16.17z"/></svg>`
+let clipboard_successDuration = 1000
+
+$(function() {
+  if(navigator.clipboard) {
+    const fragments = document.getElementsByClassName("fragment")
+    for(const fragment of fragments) {
+      const clipboard_div = document.createElement("div")
+      clipboard_div.classList.add("clipboard")
+      clipboard_div.innerHTML = clipboard_icon
+      clipboard_div.title = clipboard_title
+      $(clipboard_div).click(function() {
+        const content = this.parentNode.cloneNode(true)
+        // filter out line number and folded fragments from file listings
+        content.querySelectorAll(".lineno, .ttc, .foldclosed").forEach((node) => { node.remove() })
+        let text = content.textContent
+        // remove trailing newlines and trailing spaces from empty lines
+        text = text.replace(/^\s*\n/gm,'\n').replace(/\n*$/,'')
+        navigator.clipboard.writeText(text);
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+<tr class="memitem:a46d16f7c8a45d4c11cd1ff6626047c39" id="r_a46d16f7c8a45d4c11cd1ff6626047c39"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a46d16f7c8a45d4c11cd1ff6626047c39">dftfe::C_pi</a> = 3.14159265359</td></tr>
+<tr class="separator:a46d16f7c8a45d4c11cd1ff6626047c39"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4a8e90f8c19ad48a58b381c76d84cc48" id="r_a4a8e90f8c19ad48a58b381c76d84cc48"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a4a8e90f8c19ad48a58b381c76d84cc48">dftfe::C_AngTobohr</a> = 1.0 / 0.529177210903</td></tr>
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+<div class="contents">
+<a href="constants_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author Sambit Das and Phani Motamarri</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef constants_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define constants_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>{</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>  <span class="comment">// Add prefix C_ to all constants</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment"></span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">  /// Boltzmann constant</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ac89889966e83c2758bce2b11e7dc6575">   30</a></span><span class="comment"></span>  <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="namespacedftfe.html#ac89889966e83c2758bce2b11e7dc6575">C_kb</a>                  = 3.166811429e-06;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a4dab20ec1eee7c60a80cdaac77153a6d">   31</a></span>  <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="namespacedftfe.html#a4dab20ec1eee7c60a80cdaac77153a6d">C_haPerBohrToeVPerAng</a> = 27.211386245988 / 0.529177210903;</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a9171ef90bbda5e1e15402e434d1bbafc">   32</a></span>  <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="namespacedftfe.html#a9171ef90bbda5e1e15402e434d1bbafc">C_haToeV</a>              = 27.211386245988;</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aafda11c00d071c97a585e6734f5fd226">   33</a></span>  <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="namespacedftfe.html#aafda11c00d071c97a585e6734f5fd226">C_bohrToAng</a>           = 0.529177210903;</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a46d16f7c8a45d4c11cd1ff6626047c39">   34</a></span>  <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="namespacedftfe.html#a46d16f7c8a45d4c11cd1ff6626047c39">C_pi</a>                  = 3.14159265359;</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a4a8e90f8c19ad48a58b381c76d84cc48">   35</a></span>  <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="namespacedftfe.html#a4a8e90f8c19ad48a58b381c76d84cc48">C_AngTobohr</a>           = 1.0 / 0.529177210903;<span class="comment"></span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">  /// 1d quadrature rule order</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment"></span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder&gt;</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00039" data-start="{" data-end="}">
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">   39</a></span>  <a class="code hl_function" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>()</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>  {</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a> + 1;</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  }</div>
+</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment"></span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">  /// 1d quad rule smeared nuclear charge</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00046" data-start="{" data-end="}">
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a18bee64f59323bdde50df548fe343f2c">   46</a></span>  <a class="code hl_function" href="namespacedftfe.html#a18bee64f59323bdde50df548fe343f2c">C_num1DQuadSmearedCharge</a>()</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>  {</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    <span class="keywordflow">return</span> 10;</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>  }</div>
+</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment"></span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">  /// number of copies 1d quad rule smeared nuclear charge</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00053" data-start="{" data-end="}">
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a96bc2959bb3156f527ac197a8c87ea7a">   53</a></span>  <a class="code hl_function" href="namespacedftfe.html#a96bc2959bb3156f527ac197a8c87ea7a">C_numCopies1DQuadSmearedCharge</a>()</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>  {</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    <span class="keywordflow">return</span> 2; <span class="comment">// can be changed from 2 to 3</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>  }</div>
+</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment"></span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">  /// 1d quad rule smeared nuclear charge</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">  /// if a very coarse FE mesh is used (e.g. softer pseudopotentials)</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00061" data-start="{" data-end="}">
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2df356a3cb539b2e94ecd296c0ad0614">   61</a></span>  <a class="code hl_function" href="namespacedftfe.html#a2df356a3cb539b2e94ecd296c0ad0614">C_num1DQuadSmearedChargeHigh</a>()</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>  {</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <span class="keywordflow">return</span> 10;</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>  }</div>
+</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment"></span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">  /// number of copies 1d quad rule smeared nuclear charge</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">  /// if a very coarse FE mesh is used (e.g. softer pseudpotentials)</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00069" data-start="{" data-end="}">
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a8fccd69337c40ea6362df163ae76a044">   69</a></span>  <a class="code hl_function" href="namespacedftfe.html#a8fccd69337c40ea6362df163ae76a044">C_numCopies1DQuadSmearedChargeHigh</a>()</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>  {</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <span class="keywordflow">return</span> 3;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>  }</div>
+</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment"></span> </div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">  /// 1d quad rule smeared nuclear charge if cell stress calculation is on</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00076" data-start="{" data-end="}">
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2c811742344823fdee164771e83c7e43">   76</a></span>  <a class="code hl_function" href="namespacedftfe.html#a2c811742344823fdee164771e83c7e43">C_num1DQuadSmearedChargeStress</a>()</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>  {</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    <span class="keywordflow">return</span> 10;</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>  }</div>
+</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment"></span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">  /// number of copies 1d quad rule smeared nuclear charge if cell stress</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">  /// calculation is on</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00084" data-start="{" data-end="}">
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a257dbf1bba01657662104f4f96bfc25e">   84</a></span>  <a class="code hl_function" href="namespacedftfe.html#a257dbf1bba01657662104f4f96bfc25e">C_numCopies1DQuadSmearedChargeStress</a>()</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>  {</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keywordflow">return</span> 5; <span class="comment">//</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>  }</div>
+</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="preprocessor">#ifdef DFTFE_WITH_HIGHERQUAD_PSP</span><span class="comment"></span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">  /// rho nodal polynomial order</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment"></span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrderElectro&gt;</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>  <a class="code hl_function" href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">C_rhoNodalPolyOrder</a>()</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>  {</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>    <span class="keywordflow">return</span> ((FEOrder + 2) &gt; FEOrderElectro ? (FEOrder + 2) : FEOrderElectro);</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>  }</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment"></span> </div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">  /// 1d quadrature rule order for non-local part of pseudopotential</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment"></span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder&gt;</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>  <a class="code hl_function" href="namespacedftfe.html#a73e2b419210f295d4c10c14bf6423dd5">C_num1DQuadNLPSP</a>()</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>  {</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>    <span class="keywordflow">return</span> 14; <span class="comment">// Can be changed from 14 to 18 Step 1</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>  }</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment"></span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">  /// number of copies 1d quad rule non-local PSP</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>  <a class="code hl_function" href="namespacedftfe.html#a7c7b12a9d172ba6c66e1918f2211bbaf">C_numCopies1DQuadNLPSP</a>()</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>  {</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    <span class="keywordflow">return</span> 1;</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>  }</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment"></span> </div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">  /// 1d quadrature rule order for local part of pseudopotential</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment"></span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder&gt;</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>  <a class="code hl_function" href="namespacedftfe.html#af693a6d78be136c07aa0c6c3f0c25857">C_num1DQuadLPSP</a>()</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>  {</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>    <span class="keywordflow">return</span> 14;</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>  }</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment"></span> </div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">  /// number of copies 1d quad rule local PSP</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>  <a class="code hl_function" href="namespacedftfe.html#ade137f80833458700db8be2681468570">C_numCopies1DQuadLPSP</a>()</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>  {</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>    <span class="keywordflow">return</span> 1;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>  }</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="preprocessor">#else</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment"></span> </div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">  /// rho nodal polynomial order</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment"></span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrderElectro&gt;</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00132" data-start="{" data-end="}">
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">  132</a></span>  <a class="code hl_function" href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">C_rhoNodalPolyOrder</a>()</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>  {</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>    <span class="keywordflow">return</span> ((<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a> + 2) &gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a> ? (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a> + 2) : <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>);</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>  }</div>
+</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment"></span> </div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">  /// 1d quadrature rule order for non-local part of pseudopotential</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment"></span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder&gt;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00140" data-start="{" data-end="}">
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a73e2b419210f295d4c10c14bf6423dd5">  140</a></span>  <a class="code hl_function" href="namespacedftfe.html#a73e2b419210f295d4c10c14bf6423dd5">C_num1DQuadNLPSP</a>()</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>  {</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>    <span class="keywordflow">return</span> 10;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>  }</div>
+</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment"></span> </div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">  /// number of copies 1d quad rule non-local PSP</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00147" data-start="{" data-end="}">
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a7c7b12a9d172ba6c66e1918f2211bbaf">  147</a></span>  <a class="code hl_function" href="namespacedftfe.html#a7c7b12a9d172ba6c66e1918f2211bbaf">C_numCopies1DQuadNLPSP</a>()</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>  {</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>    <span class="keywordflow">return</span> 1;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>  }</div>
+</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment"></span> </div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">  /// 1d quadrature rule order for local part of pseudopotential</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment"></span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder&gt;</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00155" data-start="{" data-end="}">
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af693a6d78be136c07aa0c6c3f0c25857">  155</a></span>  <a class="code hl_function" href="namespacedftfe.html#af693a6d78be136c07aa0c6c3f0c25857">C_num1DQuadLPSP</a>()</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>  {</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>    <span class="keywordflow">return</span> 10;</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>  }</div>
+</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment"></span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">  /// number of copies 1d quad rule local PSP</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment"></span>  <span class="keyword">constexpr</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00162" data-start="{" data-end="}">
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ade137f80833458700db8be2681468570">  162</a></span>  <a class="code hl_function" href="namespacedftfe.html#ade137f80833458700db8be2681468570">C_numCopies1DQuadLPSP</a>()</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>  {</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>    <span class="keywordflow">return</span> 1;</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>  }</div>
+</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span> </div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a13fd02a4baac4d585d5b300bde905b89"><div class="ttname"><a href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">dftfe::C_num1DQuad</a></div><div class="ttdeci">constexpr unsigned int C_num1DQuad()</div><div class="ttdoc">1d quadrature rule order</div><div class="ttdef"><b>Definition</b> constants.h:39</div></div>
+<div class="ttc" id="anamespacedftfe_html_a18bee64f59323bdde50df548fe343f2c"><div class="ttname"><a href="namespacedftfe.html#a18bee64f59323bdde50df548fe343f2c">dftfe::C_num1DQuadSmearedCharge</a></div><div class="ttdeci">constexpr unsigned int C_num1DQuadSmearedCharge()</div><div class="ttdoc">1d quad rule smeared nuclear charge</div><div class="ttdef"><b>Definition</b> constants.h:46</div></div>
+<div class="ttc" id="anamespacedftfe_html_a257dbf1bba01657662104f4f96bfc25e"><div class="ttname"><a href="namespacedftfe.html#a257dbf1bba01657662104f4f96bfc25e">dftfe::C_numCopies1DQuadSmearedChargeStress</a></div><div class="ttdeci">constexpr unsigned int C_numCopies1DQuadSmearedChargeStress()</div><div class="ttdef"><b>Definition</b> constants.h:84</div></div>
+<div class="ttc" id="anamespacedftfe_html_a2c811742344823fdee164771e83c7e43"><div class="ttname"><a href="namespacedftfe.html#a2c811742344823fdee164771e83c7e43">dftfe::C_num1DQuadSmearedChargeStress</a></div><div class="ttdeci">constexpr unsigned int C_num1DQuadSmearedChargeStress()</div><div class="ttdoc">1d quad rule smeared nuclear charge if cell stress calculation is on</div><div class="ttdef"><b>Definition</b> constants.h:76</div></div>
+<div class="ttc" id="anamespacedftfe_html_a2df356a3cb539b2e94ecd296c0ad0614"><div class="ttname"><a href="namespacedftfe.html#a2df356a3cb539b2e94ecd296c0ad0614">dftfe::C_num1DQuadSmearedChargeHigh</a></div><div class="ttdeci">constexpr unsigned int C_num1DQuadSmearedChargeHigh()</div><div class="ttdef"><b>Definition</b> constants.h:61</div></div>
+<div class="ttc" id="anamespacedftfe_html_a46d16f7c8a45d4c11cd1ff6626047c39"><div class="ttname"><a href="namespacedftfe.html#a46d16f7c8a45d4c11cd1ff6626047c39">dftfe::C_pi</a></div><div class="ttdeci">const double C_pi</div><div class="ttdef"><b>Definition</b> constants.h:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a4a8e90f8c19ad48a58b381c76d84cc48"><div class="ttname"><a href="namespacedftfe.html#a4a8e90f8c19ad48a58b381c76d84cc48">dftfe::C_AngTobohr</a></div><div class="ttdeci">const double C_AngTobohr</div><div class="ttdef"><b>Definition</b> constants.h:35</div></div>
+<div class="ttc" id="anamespacedftfe_html_a4dab20ec1eee7c60a80cdaac77153a6d"><div class="ttname"><a href="namespacedftfe.html#a4dab20ec1eee7c60a80cdaac77153a6d">dftfe::C_haPerBohrToeVPerAng</a></div><div class="ttdeci">const double C_haPerBohrToeVPerAng</div><div class="ttdef"><b>Definition</b> constants.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_html_a73e2b419210f295d4c10c14bf6423dd5"><div class="ttname"><a href="namespacedftfe.html#a73e2b419210f295d4c10c14bf6423dd5">dftfe::C_num1DQuadNLPSP</a></div><div class="ttdeci">constexpr unsigned int C_num1DQuadNLPSP()</div><div class="ttdoc">1d quadrature rule order for non-local part of pseudopotential</div><div class="ttdef"><b>Definition</b> constants.h:140</div></div>
+<div class="ttc" id="anamespacedftfe_html_a7c7b12a9d172ba6c66e1918f2211bbaf"><div class="ttname"><a href="namespacedftfe.html#a7c7b12a9d172ba6c66e1918f2211bbaf">dftfe::C_numCopies1DQuadNLPSP</a></div><div class="ttdeci">constexpr unsigned int C_numCopies1DQuadNLPSP()</div><div class="ttdoc">number of copies 1d quad rule non-local PSP</div><div class="ttdef"><b>Definition</b> constants.h:147</div></div>
+<div class="ttc" id="anamespacedftfe_html_a8fccd69337c40ea6362df163ae76a044"><div class="ttname"><a href="namespacedftfe.html#a8fccd69337c40ea6362df163ae76a044">dftfe::C_numCopies1DQuadSmearedChargeHigh</a></div><div class="ttdeci">constexpr unsigned int C_numCopies1DQuadSmearedChargeHigh()</div><div class="ttdef"><b>Definition</b> constants.h:69</div></div>
+<div class="ttc" id="anamespacedftfe_html_a9171ef90bbda5e1e15402e434d1bbafc"><div class="ttname"><a href="namespacedftfe.html#a9171ef90bbda5e1e15402e434d1bbafc">dftfe::C_haToeV</a></div><div class="ttdeci">const double C_haToeV</div><div class="ttdef"><b>Definition</b> constants.h:32</div></div>
+<div class="ttc" id="anamespacedftfe_html_a96bc2959bb3156f527ac197a8c87ea7a"><div class="ttname"><a href="namespacedftfe.html#a96bc2959bb3156f527ac197a8c87ea7a">dftfe::C_numCopies1DQuadSmearedCharge</a></div><div class="ttdeci">constexpr unsigned int C_numCopies1DQuadSmearedCharge()</div><div class="ttdoc">number of copies 1d quad rule smeared nuclear charge</div><div class="ttdef"><b>Definition</b> constants.h:53</div></div>
+<div class="ttc" id="anamespacedftfe_html_a99864c153f664843edc7a27b70ac61f7"><div class="ttname"><a href="namespacedftfe.html#a99864c153f664843edc7a27b70ac61f7">dftfe::C_rhoNodalPolyOrder</a></div><div class="ttdeci">constexpr unsigned int C_rhoNodalPolyOrder()</div><div class="ttdoc">rho nodal polynomial order</div><div class="ttdef"><b>Definition</b> constants.h:132</div></div>
+<div class="ttc" id="anamespacedftfe_html_aafda11c00d071c97a585e6734f5fd226"><div class="ttname"><a href="namespacedftfe.html#aafda11c00d071c97a585e6734f5fd226">dftfe::C_bohrToAng</a></div><div class="ttdeci">const double C_bohrToAng</div><div class="ttdef"><b>Definition</b> constants.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_html_ac89889966e83c2758bce2b11e7dc6575"><div class="ttname"><a href="namespacedftfe.html#ac89889966e83c2758bce2b11e7dc6575">dftfe::C_kb</a></div><div class="ttdeci">const double C_kb</div><div class="ttdoc">Boltzmann constant.</div><div class="ttdef"><b>Definition</b> constants.h:30</div></div>
+<div class="ttc" id="anamespacedftfe_html_ade137f80833458700db8be2681468570"><div class="ttname"><a href="namespacedftfe.html#ade137f80833458700db8be2681468570">dftfe::C_numCopies1DQuadLPSP</a></div><div class="ttdeci">constexpr unsigned int C_numCopies1DQuadLPSP()</div><div class="ttdoc">number of copies 1d quad rule local PSP</div><div class="ttdef"><b>Definition</b> constants.h:162</div></div>
+<div class="ttc" id="anamespacedftfe_html_af693a6d78be136c07aa0c6c3f0c25857"><div class="ttname"><a href="namespacedftfe.html#af693a6d78be136c07aa0c6c3f0c25857">dftfe::C_num1DQuadLPSP</a></div><div class="ttdeci">constexpr unsigned int C_num1DQuadLPSP()</div><div class="ttdoc">1d quadrature rule order for local part of pseudopotential</div><div class="ttdef"><b>Definition</b> constants.h:155</div></div>
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+<div class="contents">
+<div class="textblock"><code>#include &lt;vector&gt;</code><br />
+<code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+</div>
+<p><a href="constraint_matrix_info_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Overloads dealii's distribute and distribute_local_to_global functions associated with constraints class. Stores the dealii's constraint matrix data into STL vectors for faster memory access costs.  <a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1dft_utils" id="r_namespacedftfe_1_1dft_utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1dft_utils.html">dftfe::dftUtils</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1dft_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains repeatedly used functions in the KSDFT calculations. <br /></td></tr>
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+</div><!--header-->
+<div class="contents">
+<a href="constraint_matrix_info_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef constraintMatrixInfo_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define constraintMatrixInfo_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="comment">// Declare dftUtils functions</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keyword">namespace </span>dftUtils</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     *  @brief Overloads dealii&#39;s distribute and distribute_local_to_global functions associated with constraints class.</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     *  Stores the dealii&#39;s constraint matrix data into STL vectors for faster</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     * memory access costs</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     *  @author Phani Motamarri</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     */</span></div>
+<div class="foldopen" id="foldopen00041" data-start="{" data-end="};">
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">   41</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">constraintMatrixInfo</a></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    {</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">       * class constructor</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ab0064a774fc33fea62956386123f8579">   47</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ab0064a774fc33fea62956386123f8579">constraintMatrixInfo</a>();</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment"></span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">       * class destructor</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#afd96470c437cb192b72b41ffe423835d">   52</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#afd96470c437cb192b72b41ffe423835d">~constraintMatrixInfo</a>();</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment"></span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">       * @brief convert a given constraintMatrix to simple arrays (STL) for fast access</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">       * @param partitioner associated with the dealii vector</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">       * @param constraintMatrixData dealii constraint matrix from which the data is extracted</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a9db89413f0cdaa5d656a498f001f2dff">   61</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a9db89413f0cdaa5d656a498f001f2dff">initialize</a>(</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dealii::Utilities::MPI::Partitioner&gt;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>          &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>        <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrixData</a>);</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment"></span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">       * @brief overloaded dealii internal function &quot;distribute&quot; which sets the slave node</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">       * field values from master nodes</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">       * @param fieldVector parallel dealii vector</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aae5b940241c022ac24e9c546a91f8cec">   73</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aae5b940241c022ac24e9c546a91f8cec">distribute</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment"></span> </div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">       * @brief overloaded dealii internal function distribute for flattened dealii array  which sets</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">       * the slave node field values from master nodes</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">       * @param blockSize number of components for a given node</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aa8163dcab4764a016cc44fc2cecab0f5">   83</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aa8163dcab4764a016cc44fc2cecab0f5">distribute</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;T&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>                 <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span> </div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#af84f162f7e533fa1220d17882fd983f0">   88</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#af84f162f7e533fa1220d17882fd983f0">distribute</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUMultiVec&lt;T&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment"></span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">       * @brief transfers the contributions of slave nodes to master nodes using the constraint equation</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">       * slave nodes are the nodes which are to the right of the constraint</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">       * equation and master nodes are the nodes which are left of the</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">       * constraint equation.</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">       * @param fieldVector parallel dealii vector which is the result of matrix-vector product(vmult) withot taking</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">       * care of constraints</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">       * @param blockSize number of components for a given node</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a95f1b2fadecdf98b4e283e0c770ab083">  102</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a95f1b2fadecdf98b4e283e0c770ab083">distribute_slave_to_master</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;T&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>,</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>                                 <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ab3d5fb04ba78076f35d0df66a52ece46">  107</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ab3d5fb04ba78076f35d0df66a52ece46">distribute_slave_to_master</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUMultiVec&lt;T&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment"></span> </div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">       * @brief Scales the constraints with the inverse diagonal mass matrix so that the scaling of the vector can be done at the cell level</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">       * @param invSqrtMassVec the inverse diagonal mass matrix</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a9579996fae6fb8e87005adb0435e5e3e">  115</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a9579996fae6fb8e87005adb0435e5e3e">initializeScaledConstraints</a>(</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">invSqrtMassVec</a>);</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span> </div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ae99ae4a0f73af19662477b3d9fd42766">  119</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ae99ae4a0f73af19662477b3d9fd42766">initializeScaledConstraints</a>(</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>                                          <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">invSqrtMassVec</a>);</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span> </div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment"></span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">       * @brief sets field values at constrained nodes to be zero</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">       * @param fieldVector parallel dealii vector with fields stored in a flattened format</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">       * @param blockSize number of field components for a given node</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a857dd4a4d359b78e4a9ad64443bfa024">  133</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a857dd4a4d359b78e4a9ad64443bfa024">set_zero</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;T&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>               <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a618f6a084061f21f792c4dc764d73a2d">  137</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a618f6a084061f21f792c4dc764d73a2d">set_zero</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUMultiVec&lt;T&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fieldVector</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment"></span> </div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">       * clear data members</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a1abbc8b2e08f82ce118afce518629a62">  143</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a1abbc8b2e08f82ce118afce518629a62">clear</a>();</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span> </div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span> </div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>    <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a1b0ccb6b3e6398e82d13c39455318508">  147</a></span>      std::vector&lt;dealii::types::global_dof_index&gt; <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a1b0ccb6b3e6398e82d13c39455318508">d_rowIdsGlobal</a>;</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a21c370cf151fda92c53ba6884a67248a">  148</a></span>      std::vector&lt;dealii::types::global_dof_index&gt; <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a21c370cf151fda92c53ba6884a67248a">d_rowIdsLocal</a>;</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a162db453c7274789b45dfb768f8f69c5">  149</a></span>      std::vector&lt;dealii::types::global_dof_index&gt; <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a162db453c7274789b45dfb768f8f69c5">d_columnIdsLocal</a>;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a5ac9a307f90e86c9bc4bcf1b5d8b8fbb">  150</a></span>      std::vector&lt;dealii::types::global_dof_index&gt; <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a5ac9a307f90e86c9bc4bcf1b5d8b8fbb">d_columnIdsGlobal</a>;</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ad8b867d66792fb8983d22c48833e7f9e">  151</a></span>      std::vector&lt;double&gt;                          <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ad8b867d66792fb8983d22c48833e7f9e">d_columnValues</a>;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aa6b6125cf2d8df946e76f9253d8b4b4e">  152</a></span>      std::vector&lt;double&gt;                          <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aa6b6125cf2d8df946e76f9253d8b4b4e">d_inhomogenities</a>;</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a8641c32deae9ff7bcf3231b5463366f5">  153</a></span>      std::vector&lt;dealii::types::global_dof_index&gt; <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a8641c32deae9ff7bcf3231b5463366f5">d_rowSizes</a>;</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>      std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ac3d1ba5f64e850c14c2727c1d99fe7e7">  155</a></span>        <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ac3d1ba5f64e850c14c2727c1d99fe7e7">d_localIndexMapUnflattenedToFlattened</a>;</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>    };</div>
+</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>  } <span class="comment">// namespace dftUtils</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></div><div class="ttdoc">Overloads dealii's distribute and distribute_local_to_global functions associated with constraints cl...</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a162db453c7274789b45dfb768f8f69c5"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a162db453c7274789b45dfb768f8f69c5">dftfe::dftUtils::constraintMatrixInfo::d_columnIdsLocal</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; d_columnIdsLocal</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:149</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a1abbc8b2e08f82ce118afce518629a62"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a1abbc8b2e08f82ce118afce518629a62">dftfe::dftUtils::constraintMatrixInfo::clear</a></div><div class="ttdeci">void clear()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a1b0ccb6b3e6398e82d13c39455318508"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a1b0ccb6b3e6398e82d13c39455318508">dftfe::dftUtils::constraintMatrixInfo::d_rowIdsGlobal</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; d_rowIdsGlobal</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:147</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a21c370cf151fda92c53ba6884a67248a"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a21c370cf151fda92c53ba6884a67248a">dftfe::dftUtils::constraintMatrixInfo::d_rowIdsLocal</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; d_rowIdsLocal</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:148</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a5ac9a307f90e86c9bc4bcf1b5d8b8fbb"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a5ac9a307f90e86c9bc4bcf1b5d8b8fbb">dftfe::dftUtils::constraintMatrixInfo::d_columnIdsGlobal</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; d_columnIdsGlobal</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:150</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a618f6a084061f21f792c4dc764d73a2d"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a618f6a084061f21f792c4dc764d73a2d">dftfe::dftUtils::constraintMatrixInfo::set_zero</a></div><div class="ttdeci">void set_zero(distributedCPUMultiVec&lt; T &gt; &amp;fieldVector) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a857dd4a4d359b78e4a9ad64443bfa024"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a857dd4a4d359b78e4a9ad64443bfa024">dftfe::dftUtils::constraintMatrixInfo::set_zero</a></div><div class="ttdeci">void set_zero(distributedCPUVec&lt; T &gt; &amp;fieldVector, const unsigned int blockSize) const</div><div class="ttdoc">sets field values at constrained nodes to be zero</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a8641c32deae9ff7bcf3231b5463366f5"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a8641c32deae9ff7bcf3231b5463366f5">dftfe::dftUtils::constraintMatrixInfo::d_rowSizes</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; d_rowSizes</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:153</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a9579996fae6fb8e87005adb0435e5e3e"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a9579996fae6fb8e87005adb0435e5e3e">dftfe::dftUtils::constraintMatrixInfo::initializeScaledConstraints</a></div><div class="ttdeci">void initializeScaledConstraints(const distributedCPUVec&lt; double &gt; &amp;invSqrtMassVec)</div><div class="ttdoc">Scales the constraints with the inverse diagonal mass matrix so that the scaling of the vector can be...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a95f1b2fadecdf98b4e283e0c770ab083"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a95f1b2fadecdf98b4e283e0c770ab083">dftfe::dftUtils::constraintMatrixInfo::distribute_slave_to_master</a></div><div class="ttdeci">void distribute_slave_to_master(distributedCPUVec&lt; T &gt; &amp;fieldVector, const unsigned int blockSize) const</div><div class="ttdoc">transfers the contributions of slave nodes to master nodes using the constraint equation slave nodes ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_a9db89413f0cdaa5d656a498f001f2dff"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a9db89413f0cdaa5d656a498f001f2dff">dftfe::dftUtils::constraintMatrixInfo::initialize</a></div><div class="ttdeci">void initialize(const std::shared_ptr&lt; const dealii::Utilities::MPI::Partitioner &gt; &amp;partitioner, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrixData)</div><div class="ttdoc">convert a given constraintMatrix to simple arrays (STL) for fast access</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_aa6b6125cf2d8df946e76f9253d8b4b4e"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aa6b6125cf2d8df946e76f9253d8b4b4e">dftfe::dftUtils::constraintMatrixInfo::d_inhomogenities</a></div><div class="ttdeci">std::vector&lt; double &gt; d_inhomogenities</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:152</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_aa8163dcab4764a016cc44fc2cecab0f5"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aa8163dcab4764a016cc44fc2cecab0f5">dftfe::dftUtils::constraintMatrixInfo::distribute</a></div><div class="ttdeci">void distribute(distributedCPUVec&lt; T &gt; &amp;fieldVector, const unsigned int blockSize) const</div><div class="ttdoc">overloaded dealii internal function distribute for flattened dealii array which sets the slave node f...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_aae5b940241c022ac24e9c546a91f8cec"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aae5b940241c022ac24e9c546a91f8cec">dftfe::dftUtils::constraintMatrixInfo::distribute</a></div><div class="ttdeci">void distribute(distributedCPUVec&lt; double &gt; &amp;fieldVector) const</div><div class="ttdoc">overloaded dealii internal function &quot;distribute&quot; which sets the slave node field values from master n...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_ab0064a774fc33fea62956386123f8579"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ab0064a774fc33fea62956386123f8579">dftfe::dftUtils::constraintMatrixInfo::constraintMatrixInfo</a></div><div class="ttdeci">constraintMatrixInfo()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_ab3d5fb04ba78076f35d0df66a52ece46"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ab3d5fb04ba78076f35d0df66a52ece46">dftfe::dftUtils::constraintMatrixInfo::distribute_slave_to_master</a></div><div class="ttdeci">void distribute_slave_to_master(distributedCPUMultiVec&lt; T &gt; &amp;fieldVector) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_ac3d1ba5f64e850c14c2727c1d99fe7e7"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ac3d1ba5f64e850c14c2727c1d99fe7e7">dftfe::dftUtils::constraintMatrixInfo::d_localIndexMapUnflattenedToFlattened</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; d_localIndexMapUnflattenedToFlattened</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:155</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_ad8b867d66792fb8983d22c48833e7f9e"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ad8b867d66792fb8983d22c48833e7f9e">dftfe::dftUtils::constraintMatrixInfo::d_columnValues</a></div><div class="ttdeci">std::vector&lt; double &gt; d_columnValues</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:151</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_ae99ae4a0f73af19662477b3d9fd42766"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ae99ae4a0f73af19662477b3d9fd42766">dftfe::dftUtils::constraintMatrixInfo::initializeScaledConstraints</a></div><div class="ttdeci">void initializeScaledConstraints(const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;invSqrtMassVec)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_af84f162f7e533fa1220d17882fd983f0"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#af84f162f7e533fa1220d17882fd983f0">dftfe::dftUtils::constraintMatrixInfo::distribute</a></div><div class="ttdeci">void distribute(distributedCPUMultiVec&lt; T &gt; &amp;fieldVector) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html_afd96470c437cb192b72b41ffe423835d"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#afd96470c437cb192b72b41ffe423835d">dftfe::dftUtils::constraintMatrixInfo::~constraintMatrixInfo</a></div><div class="ttdeci">~constraintMatrixInfo()</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+  <div class="headertitle"><div class="title">constraintMatrixInfoDevice.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="constraint_matrix_info_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#  ifndef constraintMatrixInfoDevice_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#    define constraintMatrixInfoDevice_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    include &lt;<a class="code" href="_memory_storage_8h.html">MemoryStorage.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">namespace </span>dftUtils</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">     *  @brief Overloads dealii&#39;s distribute and distribute_local_to_global functions associated with constraints class.</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">     *  Stores the dealii&#39;s constraint matrix data into STL vectors for faster</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     * memory access costs</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     *  @author Sambit Das, Phani Motamarri</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="keyword">class </span>constraintMatrixInfoDevice</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    {</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">       * class constructor</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>      constraintMatrixInfoDevice();</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment"></span> </div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">       * class destructor</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      ~constraintMatrixInfoDevice();</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment"></span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">       * @brief convert a given constraintMatrix to simple arrays (STL) for fast access</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">       * @param partitioner associated with the dealii vector</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">       * @param constraintMatrixData dealii constraint matrix from which the data is extracted</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      initialize(</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dealii::Utilities::MPI::Partitioner&gt;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>          &amp;                                      partitioner,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>        <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;constraintMatrixData,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span>                               useInhomogeneties = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment"></span> </div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">       * @brief overloaded dealii internal function distribute for flattened dealii array  which sets</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">       * the slave node field values from master nodes</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">       * @param blockSize number of components for a given node</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      distribute(distributedDeviceVec&lt;NumberType&gt; &amp;fieldVector) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span> </div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment"></span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">       * @brief Scales the constraints with the inverse diagonal mass matrix so that the scaling of the vector can be done at the cell level</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">       * @param invSqrtMassVec the inverse diagonal mass matrix</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>      initializeScaledConstraints(</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>                                          <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>          &amp;invSqrtMassVec);</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span> </div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment"></span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">       * @brief transfers the contributions of slave nodes to master nodes using the constraint equation</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">       * slave nodes are the nodes which are to the right of the constraint</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">       * equation and master nodes are the nodes which are left of the</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">       * constraint equation.</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">       * @param fieldVector parallel dealii vector which is the result of matrix-vector product(vmult) withot taking</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">       * care of constraints</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">       * @param blockSize number of components for a given node</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      distribute_slave_to_master(</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>        distributedDeviceVec&lt;double&gt; &amp;fieldVector) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      distribute_slave_to_master(</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>        distributedDeviceVec&lt;std::complex&lt;double&gt;&gt; &amp;fieldVector) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment"></span> </div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">       * @brief sets field values at constrained nodes to be zero</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">       * @param fieldVector parallel dealii vector with fields stored in a flattened format</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">       * @param blockSize number of field components for a given node</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>      set_zero(distributedDeviceVec&lt;NumberType&gt; &amp;fieldVector) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment"></span> </div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">       * clear data members</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>      clear();</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span> </div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span> </div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>      std::vector&lt;unsigned int&gt; d_rowIdsLocal;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>      std::vector&lt;unsigned int&gt; d_columnIdsLocal;</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>      std::vector&lt;double&gt;       d_columnValues;</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      std::vector&lt;double&gt;       d_inhomogenities;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>      std::vector&lt;unsigned int&gt; d_rowSizes;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      std::vector&lt;unsigned int&gt; d_rowSizesAccumulated;</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>      std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>        d_localIndexMapUnflattenedToFlattened;</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span> </div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">unsigned</span> int,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>                                  <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>        d_rowIdsLocalDevice;</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">unsigned</span> int,</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>                                  <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>        d_columnIdsLocalDevice;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>        d_columnValuesDevice;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>        d_inhomogenitiesDevice;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">unsigned</span> int,</div>
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+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">unsigned</span> int,</div>
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+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;dealii::types::global_dof_index,</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>                                  <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>        d_localIndexMapUnflattenedToFlattenedDevice;</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span> </div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>      std::vector&lt;unsigned int&gt; d_rowIdsLocalBins;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>      std::vector&lt;unsigned int&gt; d_columnIdsLocalBins;</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>      std::vector&lt;unsigned int&gt; d_columnIdToRowIdMapBins;</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>      std::vector&lt;double&gt;       d_columnValuesBins;</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>      std::vector&lt;unsigned int&gt; d_binColumnSizes;</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>      std::vector&lt;unsigned int&gt; d_binColumnSizesAccumulated;</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">unsigned</span> int,</div>
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+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>        d_rowIdsLocalBinsDevice;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">unsigned</span> int,</div>
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+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> d_numConstrainedDofs;</div>
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+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>  } <span class="comment">// namespace dftUtils</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span> </div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_memory_storage_8h_html"><div class="ttname"><a href="_memory_storage_8h.html">MemoryStorage.h</a></div></div>
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+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#define-members">Macros</a>  </div>
+  <div class="headertitle"><div class="title">dealiiLinearSolver.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="linear_solver_8h_source.html">linearSolver.h</a>&gt;</code><br />
+</div>
+<p><a href="dealii_linear_solver_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">dealii linear solver class wrapper  <a href="classdftfe_1_1dealii_linear_solver.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="define-members" name="define-members"></a>
+Macros</h2></td></tr>
+<tr class="memitem:aa5b9cc07939b7ae9abf1fcfd3a86c7a9" id="r_aa5b9cc07939b7ae9abf1fcfd3a86c7a9"><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa5b9cc07939b7ae9abf1fcfd3a86c7a9">dealiiLinearSolver_H_</a></td></tr>
+<tr class="separator:aa5b9cc07939b7ae9abf1fcfd3a86c7a9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Macro Definition Documentation</h2>
+<a id="aa5b9cc07939b7ae9abf1fcfd3a86c7a9" name="aa5b9cc07939b7ae9abf1fcfd3a86c7a9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa5b9cc07939b7ae9abf1fcfd3a86c7a9">&#9670;&#160;</a></span>dealiiLinearSolver_H_</h2>
+
+<div class="memitem">
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+          <td class="memname">#define dealiiLinearSolver_H_</td>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dealiiLinearSolver.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="dealii_linear_solver_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &lt;<a class="code" href="linear_solver_8h.html">linearSolver.h</a>&gt;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#ifndef dealiiLinearSolver_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno"><a class="line" href="dealii_linear_solver_8h.html#aa5b9cc07939b7ae9abf1fcfd3a86c7a9">   22</a></span><span class="preprocessor">#  define dealiiLinearSolver_H_</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @brief dealii linear solver class wrapper</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00031" data-start="{" data-end="};">
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html">   31</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dealii_linear_solver.html">dealiiLinearSolver</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1linear_solver.html">linearSolver</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">public</span>:</div>
+<div class="foldopen" id="foldopen00034" data-start="{" data-end="};">
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2">   34</a></span>    <span class="keyword">enum</span> <a class="code hl_enumeration" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2">solverType</a></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a883a7e31d18eec587cbd5c3b051458f9">   36</a></span>      <a class="code hl_enumvalue" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a883a7e31d18eec587cbd5c3b051458f9">CG</a> = 0,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <a class="code hl_enumvalue" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337">GMRES</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337">   38</a></span>    };</div>
+</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment"></span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @brief Constructor</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * @param mpi_comm_parent parent mpi communicato</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @param mpi_comm_domain domain mpi communicator</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @param type enum specifying the choice of the dealii linear solver</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#a9586538036013497a0649a30265a8827">   47</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver.html#a9586538036013497a0649a30265a8827">dealiiLinearSolver</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>                       <span class="keyword">const</span> <a class="code hl_enumeration" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2">solverType</a> type);</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment"></span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * @brief Solve linear system, A*x=Rhs</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @param problem linearSolverProblem object (functor) to compute Rhs and A*x, and preconditioning</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * @param relTolerance Tolerance (relative) required for convergence.</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * @param maxNumberIterations Maximum number of iterations.</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * @param debugLevel Debug output level:</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     *                   0 - no debug output</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     *                   1 - limited debug output</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     *                   2 - all debug output.</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#afeb3a3fd987a6c8dbfd070511edc11a5">   63</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver.html#afeb3a3fd987a6c8dbfd070511edc11a5">solve</a>(<a class="code hl_class" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>          <span class="keyword">const</span> <span class="keywordtype">double</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">absTolerance</a>,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>          <span class="keyword">const</span> <span class="keywordtype">int</span>                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>     = 0,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>          <span class="keywordtype">bool</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributeFlag</a> = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">    /// enum denoting the choice of the dealii solver</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#a93af6465939f325d8f189bf6e617ef27">   71</a></span><span class="comment"></span>    <span class="keyword">const</span> <a class="code hl_enumeration" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2">solverType</a> <a class="code hl_variable" href="classdftfe_1_1dealii_linear_solver.html#a93af6465939f325d8f189bf6e617ef27">d_type</a>;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment"></span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">    /// define some temporary vectors</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#afa5a2dccc6af13bfd58fbe1c4c713e70">   74</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dealii_linear_solver.html#a1274745314b61692d261a17ca335e833">gvec</a>, <a class="code hl_variable" href="classdftfe_1_1dealii_linear_solver.html#afa5a2dccc6af13bfd58fbe1c4c713e70">dvec</a>, <a class="code hl_variable" href="classdftfe_1_1dealii_linear_solver.html#acb4b656e30476b8c7d49347ceafbba60">hvec</a>;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#a841f49c1dce2cbb93a1175d588ca3e86">   76</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1dealii_linear_solver.html#a841f49c1dce2cbb93a1175d588ca3e86">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#a930436ff320469e4f231f2a988e8b691">   77</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1dealii_linear_solver.html#a930436ff320469e4f231f2a988e8b691">mpi_communicator</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#a4f7f3676b226e67a1b7366159d92c2f0">   78</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1dealii_linear_solver.html#a4f7f3676b226e67a1b7366159d92c2f0">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#aa74cf02cb97cbd6e16b30f614570c594">   79</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1dealii_linear_solver.html#aa74cf02cb97cbd6e16b30f614570c594">this_mpi_process</a>;</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver.html#a05213637c64633bcfca2964b84666140">   80</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1dealii_linear_solver.html#a05213637c64633bcfca2964b84666140">pcout</a>;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>  };</div>
+</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></div><div class="ttdoc">dealii linear solver class wrapper</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:32</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a05213637c64633bcfca2964b84666140"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a05213637c64633bcfca2964b84666140">dftfe::dealiiLinearSolver::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:80</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a1274745314b61692d261a17ca335e833"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a1274745314b61692d261a17ca335e833">dftfe::dealiiLinearSolver::gvec</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; gvec</div><div class="ttdoc">define some temporary vectors</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a34362ec759485d82dd86681c37130bc2"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2">dftfe::dealiiLinearSolver::solverType</a></div><div class="ttdeci">solverType</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337">dftfe::dealiiLinearSolver::GMRES</a></div><div class="ttdeci">@ GMRES</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a34362ec759485d82dd86681c37130bc2a883a7e31d18eec587cbd5c3b051458f9"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a883a7e31d18eec587cbd5c3b051458f9">dftfe::dealiiLinearSolver::CG</a></div><div class="ttdeci">@ CG</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:36</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a4f7f3676b226e67a1b7366159d92c2f0"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a4f7f3676b226e67a1b7366159d92c2f0">dftfe::dealiiLinearSolver::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:78</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a841f49c1dce2cbb93a1175d588ca3e86"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a841f49c1dce2cbb93a1175d588ca3e86">dftfe::dealiiLinearSolver::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:76</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a930436ff320469e4f231f2a988e8b691"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a930436ff320469e4f231f2a988e8b691">dftfe::dealiiLinearSolver::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:77</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a93af6465939f325d8f189bf6e617ef27"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a93af6465939f325d8f189bf6e617ef27">dftfe::dealiiLinearSolver::d_type</a></div><div class="ttdeci">const solverType d_type</div><div class="ttdoc">enum denoting the choice of the dealii solver</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:71</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_a9586538036013497a0649a30265a8827"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#a9586538036013497a0649a30265a8827">dftfe::dealiiLinearSolver::dealiiLinearSolver</a></div><div class="ttdeci">dealiiLinearSolver(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const solverType type)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_aa74cf02cb97cbd6e16b30f614570c594"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#aa74cf02cb97cbd6e16b30f614570c594">dftfe::dealiiLinearSolver::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:79</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_acb4b656e30476b8c7d49347ceafbba60"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#acb4b656e30476b8c7d49347ceafbba60">dftfe::dealiiLinearSolver::hvec</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; hvec</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_afa5a2dccc6af13bfd58fbe1c4c713e70"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#afa5a2dccc6af13bfd58fbe1c4c713e70">dftfe::dealiiLinearSolver::dvec</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; dvec</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html_afeb3a3fd987a6c8dbfd070511edc11a5"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html#afeb3a3fd987a6c8dbfd070511edc11a5">dftfe::dealiiLinearSolver::solve</a></div><div class="ttdeci">void solve(dealiiLinearSolverProblem &amp;problem, const double absTolerance, const unsigned int maxNumberIterations, const int debugLevel=0, bool distributeFlag=true)</div><div class="ttdoc">Solve linear system, A*x=Rhs.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></div><div class="ttdoc">Abstract class for linear solve problems to be used with the dealiiLinearSolver interface.</div><div class="ttdef"><b>Definition</b> dealiiLinearSolverProblem.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_solver_html"><div class="ttname"><a href="classdftfe_1_1linear_solver.html">dftfe::linearSolver</a></div><div class="ttdoc">Abstract linear solver base class.</div><div class="ttdef"><b>Definition</b> linearSolver.h:32</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="alinear_solver_8h_html"><div class="ttname"><a href="linear_solver_8h.html">linearSolver.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+</div>
+<p><a href="dealii_linear_solver_problem_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Abstract class for linear solve problems to be used with the dealiiLinearSolver interface.  <a href="classdftfe_1_1dealii_linear_solver_problem.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+  <div class="headertitle"><div class="title">dealiiLinearSolverProblem.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="dealii_linear_solver_problem_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef dealiiLinearSolverProblem_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#  define dealiiLinearSolverProblem_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">   * @brief Abstract class for linear solve problems to be used with the dealiiLinearSolver interface.</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00030" data-start="{" data-end="};">
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html">   30</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  {</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#a97a0ecea80b757eeac064ea65c613644">   36</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver_problem.html#a97a0ecea80b757eeac064ea65c613644">dealiiLinearSolverProblem</a>();</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment"></span> </div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * @brief get the reference to x field</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @return reference to x field. Assumes x field data structure is already initialized</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keyword">virtual</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#a7814f5c0a0aa3ce01057acd4d29f560c">   44</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver_problem.html#a7814f5c0a0aa3ce01057acd4d29f560c">getX</a>() = 0;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment"></span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * @brief Compute A matrix multipled by x.</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#a03582fba7da4265a5f0e7352b65e5f6a">   51</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver_problem.html#a03582fba7da4265a5f0e7352b65e5f6a">vmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Ax</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>) = 0;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment"></span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @brief Compute right hand side vector for the problem Ax = rhs.</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * @param rhs vector for the right hand side values</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#a4edad82ddfed26efcc1d242ca4bf698e">   59</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver_problem.html#a4edad82ddfed26efcc1d242ca4bf698e">computeRhs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>) = 0;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment"></span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * @brief Jacobi preconditioning function.</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#a2541479df511b5944bc50bdc84220af1">   66</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver_problem.html#a2541479df511b5944bc50bdc84220af1">precondition_Jacobi</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>                        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>                        <span class="keyword">const</span> <span class="keywordtype">double</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">omega</a>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment"></span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * @brief distribute x to the constrained nodes.</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#a55759d651b4bcadf7eb57b0b83d546a0">   75</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver_problem.html#a55759d651b4bcadf7eb57b0b83d546a0">distributeX</a>() = 0;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment"></span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment"></span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#abe9cc5ee76771f260dc527db4b4dc159">   80</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver_problem.html#abe9cc5ee76771f260dc527db4b4dc159">subscribe</a>(std::atomic&lt;bool&gt; *<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">validity</a>,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>              <span class="keyword">const</span> std::string &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">identifier</a> = <span class="stringliteral">&quot;&quot;</span>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment"></span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment"></span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#a2adfa6e44f7621deee1024fd19d43cc6">   86</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver_problem.html#a2adfa6e44f7621deee1024fd19d43cc6">unsubscribe</a>(std::atomic&lt;bool&gt; *<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">validity</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                <span class="keyword">const</span> std::string &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">identifier</a> = <span class="stringliteral">&quot;&quot;</span>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment"></span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment"></span>    <span class="keyword">virtual</span> <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#ab505308c2a47b84efddc2298f5d0b141">   91</a></span>    <a class="code hl_function" href="classdftfe_1_1dealii_linear_solver_problem.html#ab505308c2a47b84efddc2298f5d0b141">operator!=</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span> </div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="comment">// protected:</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment"></span> </div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">    /// typedef declaration needed by dealii</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">   96</a></span><span class="comment"></span>    <span class="keyword">typedef</span> dealii::types::global_dof_index <a class="code hl_typedef" href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">size_type</a>;</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>  };</div>
+</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span> </div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="preprocessor">#endif </span><span class="comment">// dealiiLinearSolverProblem_H_</span></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></div><div class="ttdoc">Abstract class for linear solve problems to be used with the dealiiLinearSolver interface.</div><div class="ttdef"><b>Definition</b> dealiiLinearSolverProblem.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_a03582fba7da4265a5f0e7352b65e5f6a"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#a03582fba7da4265a5f0e7352b65e5f6a">dftfe::dealiiLinearSolverProblem::vmult</a></div><div class="ttdeci">virtual void vmult(distributedCPUVec&lt; double &gt; &amp;Ax, distributedCPUVec&lt; double &gt; &amp;x)=0</div><div class="ttdoc">Compute A matrix multipled by x.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_a2541479df511b5944bc50bdc84220af1"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#a2541479df511b5944bc50bdc84220af1">dftfe::dealiiLinearSolverProblem::precondition_Jacobi</a></div><div class="ttdeci">virtual void precondition_Jacobi(distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const double omega) const =0</div><div class="ttdoc">Jacobi preconditioning function.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_a2adfa6e44f7621deee1024fd19d43cc6"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#a2adfa6e44f7621deee1024fd19d43cc6">dftfe::dealiiLinearSolverProblem::unsubscribe</a></div><div class="ttdeci">virtual void unsubscribe(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_a4edad82ddfed26efcc1d242ca4bf698e"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#a4edad82ddfed26efcc1d242ca4bf698e">dftfe::dealiiLinearSolverProblem::computeRhs</a></div><div class="ttdeci">virtual void computeRhs(distributedCPUVec&lt; double &gt; &amp;rhs)=0</div><div class="ttdoc">Compute right hand side vector for the problem Ax = rhs.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_a55759d651b4bcadf7eb57b0b83d546a0"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#a55759d651b4bcadf7eb57b0b83d546a0">dftfe::dealiiLinearSolverProblem::distributeX</a></div><div class="ttdeci">virtual void distributeX()=0</div><div class="ttdoc">distribute x to the constrained nodes.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_a7814f5c0a0aa3ce01057acd4d29f560c"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#a7814f5c0a0aa3ce01057acd4d29f560c">dftfe::dealiiLinearSolverProblem::getX</a></div><div class="ttdeci">virtual distributedCPUVec&lt; double &gt; &amp; getX()=0</div><div class="ttdoc">get the reference to x field</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_a96907b7dde61d2be894abfe09d4c0a75"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">dftfe::dealiiLinearSolverProblem::size_type</a></div><div class="ttdeci">dealii::types::global_dof_index size_type</div><div class="ttdoc">typedef declaration needed by dealii</div><div class="ttdef"><b>Definition</b> dealiiLinearSolverProblem.h:96</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_a97a0ecea80b757eeac064ea65c613644"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#a97a0ecea80b757eeac064ea65c613644">dftfe::dealiiLinearSolverProblem::dealiiLinearSolverProblem</a></div><div class="ttdeci">dealiiLinearSolverProblem()</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_ab505308c2a47b84efddc2298f5d0b141"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#ab505308c2a47b84efddc2298f5d0b141">dftfe::dealiiLinearSolverProblem::operator!=</a></div><div class="ttdeci">virtual bool operator!=(double val) const =0</div><div class="ttdoc">function needed by dealii to mimic SparseMatrix</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html_abe9cc5ee76771f260dc527db4b4dc159"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html#abe9cc5ee76771f260dc527db4b4dc159">dftfe::dealiiLinearSolverProblem::subscribe</a></div><div class="ttdeci">virtual void subscribe(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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diff --git a/density_calculator_8h.html b/density_calculator_8h.html
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+++ b/density_calculator_8h.html
@@ -0,0 +1,111 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+<a href="#namespaces">Namespaces</a> &#124;
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+  <div class="headertitle"><div class="title">densityCalculator.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&quot;</code><br />
+</div>
+<p><a href="density_calculator_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a50de40abd5bf9905f6d9107dfa02f291" id="r_a50de40abd5bf9905f6d9107dfa02f291"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </td></tr>
+<tr class="memitem:a50de40abd5bf9905f6d9107dfa02f291"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a50de40abd5bf9905f6d9107dfa02f291">dftfe::computeRhoFromPSI</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">XFrac</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">totalNumWaveFunctions</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Nfr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;eigenValues, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> fermiEnergy, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> fermiEnergyUp, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> fermiEnergyDown, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDofhandlerIndex</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">quadratureIndex</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>, std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityValues</a>, std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityValues</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isEvaluateGradRho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interpoolcomm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">spectrumSplit</a>)</td></tr>
+<tr class="separator:a50de40abd5bf9905f6d9107dfa02f291"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ada3763aeaa732c641870f3c46a64968b" id="r_ada3763aeaa732c641870f3c46a64968b"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </td></tr>
+<tr class="memitem:ada3763aeaa732c641870f3c46a64968b"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#ada3763aeaa732c641870f3c46a64968b">dftfe::computeRhoGradRhoFromInterpolatedValues</a> (std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vecRange</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">partialOccupVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">wfcQuadPointData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradWfcQuadPointData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoCellsWfcContributions</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCellsWfcContributions</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">gradRho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isEvaluateGradRho</a>)</td></tr>
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+<a href="density_calculator_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef densityCalculator_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define densityCalculator_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType, dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a50de40abd5bf9905f6d9107dfa02f291">   29</a></span>  <a class="code hl_function" href="namespacedftfe.html#a50de40abd5bf9905f6d9107dfa02f291">computeRhoFromPSI</a>(</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;NumberType, memorySpace&gt;</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;NumberType, memorySpace&gt;</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">XFrac</a>,</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumWaveFunctions</a>,</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Nfr</a>,</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;eigenValues,</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keyword">const</span> <span class="keywordtype">double</span>                            fermiEnergy,</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    <span class="keyword">const</span> <span class="keywordtype">double</span>                            fermiEnergyUp,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>    <span class="keyword">const</span> <span class="keywordtype">double</span>                            fermiEnergyDown,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt;NumberType, double, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>      &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>      &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDofhandlerIndex</a>,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureIndex</a>,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    std::vector&lt;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityValues</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    std::vector&lt;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      &amp;                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityValues</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>    <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isEvaluateGradRho</a>,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     interpoolcomm,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     interBandGroupComm,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spectrumSplit</a>);</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>  <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ada3763aeaa732c641870f3c46a64968b">   61</a></span>  <a class="code hl_function" href="namespacedftfe.html#ada3763aeaa732c641870f3c46a64968b">computeRhoGradRhoFromInterpolatedValues</a>(</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>        FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">shared_ptr</a>&lt;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::linearAlgebra::BLASWrapper&lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      &amp;                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pair</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pair</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vecRange</a>,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partialOccupVec</a>,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">wfcQuadPointData</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradWfcQuadPointData</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCellsWfcContributions</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCellsWfcContributions</a>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *                                    <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *                                    <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">gradRho</a>,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isEvaluateGradRho</a>);</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>  <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>  <a class="code hl_function" href="namespacedftfe.html#ada3763aeaa732c641870f3c46a64968b">computeRhoGradRhoFromInterpolatedValues</a>(</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>                                      <span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                                      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;&gt;</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>      &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>      &amp;                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vecRange</a>,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <span class="keywordtype">double</span> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partialOccupVec</a>,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">wfcQuadPointData</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradWfcQuadPointData</a>,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>    <span class="keywordtype">double</span> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCellsWfcContributions</a>,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    <span class="keywordtype">double</span> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCellsWfcContributions</a>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>    <span class="keywordtype">double</span> *                                    <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    <span class="keywordtype">double</span> *                                    <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">gradRho</a>,</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    <span class="keyword">const</span> <span class="keywordtype">bool</span>                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isEvaluateGradRho</a>);</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a50de40abd5bf9905f6d9107dfa02f291"><div class="ttname"><a href="namespacedftfe.html#a50de40abd5bf9905f6d9107dfa02f291">dftfe::computeRhoFromPSI</a></div><div class="ttdeci">void computeRhoFromPSI(const dftfe::utils::MemoryStorage&lt; NumberType, memorySpace &gt; *X, const dftfe::utils::MemoryStorage&lt; NumberType, memorySpace &gt; *XFrac, const unsigned int totalNumWaveFunctions, const unsigned int Nfr, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValues, const double fermiEnergy, const double fermiEnergyUp, const double fermiEnergyDown, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; NumberType, double, memorySpace &gt; &gt; &amp;basisOperationsPtr, std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; &amp;BLASWrapperPtr, const unsigned int matrixFreeDofhandlerIndex, const unsigned int quadratureIndex, const std::vector&lt; double &gt; &amp;kPointWeights, std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityValues, std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityValues, const bool isEvaluateGradRho, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interpoolcomm, const MPI_Comm &amp;interBandGroupComm, const dftParameters &amp;dftParams, const bool spectrumSplit)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">dftfe::mixingVariable::gradRho</a></div><div class="ttdeci">@ gradRho</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">dftfe::mixingVariable::rho</a></div><div class="ttdeci">@ rho</div></div>
+<div class="ttc" id="anamespacedftfe_html_ada3763aeaa732c641870f3c46a64968b"><div class="ttname"><a href="namespacedftfe.html#ada3763aeaa732c641870f3c46a64968b">dftfe::computeRhoGradRhoFromInterpolatedValues</a></div><div class="ttdeci">void computeRhoGradRhoFromInterpolatedValues(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; NumberType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;BLASWrapperPtr, const std::pair&lt; unsigned int, unsigned int &gt; cellRange, const std::pair&lt; unsigned int, unsigned int &gt; vecRange, double *partialOccupVec, NumberType *wfcQuadPointData, NumberType *gradWfcQuadPointData, double *rhoCellsWfcContributions, double *gradRhoCellsWfcContributions, double *rho, double *gradRho, const bool isEvaluateGradRho)</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code><br />
+</div>
+<p><a href="density_first_order_response_calculator_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Functions</h2></td></tr>
+<tr class="memitem:afc3b2b8e94afc34a6303794cec0129b4" id="r_afc3b2b8e94afc34a6303794cec0129b4"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </td></tr>
+<tr class="memitem:afc3b2b8e94afc34a6303794cec0129b4"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#afc3b2b8e94afc34a6303794cec0129b4">dftfe::computeRhoFirstOrderResponse</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">XPrime</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">totalNumWaveFunctions</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityMatDerFermiEnergy</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDofhandlerIndex</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">quadratureIndex</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>, std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseValuesHam</a>, std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseValuesFermiEnergy</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interpoolcomm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="separator:afc3b2b8e94afc34a6303794cec0129b4"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a3a890cb7cabff57e0f089b301d38aacc" id="r_a3a890cb7cabff57e0f089b301d38aacc"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </td></tr>
+<tr class="memitem:a3a890cb7cabff57e0f089b301d38aacc"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a3a890cb7cabff57e0f089b301d38aacc">dftfe::computeRhoResponseFromInterpolatedValues</a> (std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vecRange</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">onesVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">partialOccupPrimeVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">wfcQuadPointData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">wfcPrimeQuadPointData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseHamCellsWfcContributions</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseFermiEnergyCellsWfcContributions</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseHam</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseFermiEnergy</a>)</td></tr>
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+<a href="density_first_order_response_calculator_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2018 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef densityFirstOrderResponseCalculator_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define densityFirstOrderResponseCalculator_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span> </div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>{</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType, dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="namespacedftfe.html#afc3b2b8e94afc34a6303794cec0129b4">   32</a></span>  <a class="code hl_function" href="namespacedftfe.html#afc3b2b8e94afc34a6303794cec0129b4">computeRhoFirstOrderResponse</a>(</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;NumberType, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;NumberType, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">XPrime</a>,</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumWaveFunctions</a>,</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityMatDerFermiEnergy</a>,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt;NumberType, double, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>      &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDofhandlerIndex</a>,</div>
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+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    std::vector&lt;</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>      &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseValuesHam</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    std::vector&lt;</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      &amp;                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseValuesFermiEnergy</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     interpoolcomm,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     interBandGroupComm,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>  <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a3a890cb7cabff57e0f089b301d38aacc">   59</a></span>  <a class="code hl_function" href="namespacedftfe.html#a3a890cb7cabff57e0f089b301d38aacc">computeRhoResponseFromInterpolatedValues</a>(</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>        FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">shared_ptr</a>&lt;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::linearAlgebra::BLASWrapper&lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      &amp;                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pair</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pair</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vecRange</a>,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onesVec</a>,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partialOccupPrimeVec</a>,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">wfcQuadPointData</a>,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">wfcPrimeQuadPointData</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseHamCellsWfcContributions</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseFermiEnergyCellsWfcContributions</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseHam</a>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseFermiEnergy</a>);</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>  <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>  <a class="code hl_function" href="namespacedftfe.html#a3a890cb7cabff57e0f089b301d38aacc">computeRhoResponseFromInterpolatedValues</a>(</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>      <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>                                      <span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>                                      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;&gt;</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>      &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      &amp;                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>    <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellRange</a>,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>    <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vecRange</a>,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    <span class="keywordtype">double</span> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onesVec</a>,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keywordtype">double</span> *                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partialOccupVecPrime</a>,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">wfcQuadPointData</a>,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">wfcPrimeQuadPointData</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>    <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseHamCellsWfcContributions</a>,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>    <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseFermiEnergyCellsWfcContributions</a>,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseHam</a>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>    <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseFermiEnergy</a>);</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a3a890cb7cabff57e0f089b301d38aacc"><div class="ttname"><a href="namespacedftfe.html#a3a890cb7cabff57e0f089b301d38aacc">dftfe::computeRhoResponseFromInterpolatedValues</a></div><div class="ttdeci">void computeRhoResponseFromInterpolatedValues(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; NumberType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;BLASWrapperPtr, const std::pair&lt; unsigned int, unsigned int &gt; cellRange, const std::pair&lt; unsigned int, unsigned int &gt; vecRange, double *onesVec, double *partialOccupPrimeVec, NumberType *wfcQuadPointData, NumberType *wfcPrimeQuadPointData, double *rhoResponseHamCellsWfcContributions, double *rhoResponseFermiEnergyCellsWfcContributions, double *rhoResponseHam, double *rhoResponseFermiEnergy)</div></div>
+<div class="ttc" id="anamespacedftfe_html_afc3b2b8e94afc34a6303794cec0129b4"><div class="ttname"><a href="namespacedftfe.html#afc3b2b8e94afc34a6303794cec0129b4">dftfe::computeRhoFirstOrderResponse</a></div><div class="ttdeci">void computeRhoFirstOrderResponse(const dftfe::utils::MemoryStorage&lt; NumberType, memorySpace &gt; &amp;X, const dftfe::utils::MemoryStorage&lt; NumberType, memorySpace &gt; &amp;XPrime, const unsigned int totalNumWaveFunctions, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;densityMatDerFermiEnergy, std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; NumberType, double, memorySpace &gt; &gt; &amp;basisOperationsPtr, std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; &amp;BLASWrapperPtr, const unsigned int matrixFreeDofhandlerIndex, const unsigned int quadratureIndex, const std::vector&lt; double &gt; &amp;kPointWeights, std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoResponseValuesHam, std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoResponseValuesFermiEnergy, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interpoolcomm, const MPI_Comm &amp;interBandGroupComm, const dftParameters &amp;dftParams)</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">deviceDirectCCLWrapper.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="device_direct_c_c_l_wrapper_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">// @author Sambit Das, David M. Rogers</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#  ifndef deviceDirectCCLWrapper_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#    define deviceDirectCCLWrapper_h</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    include &lt;complex&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#    if defined(DFTFE_WITH_CUDA_NCCL)</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#      include &lt;nccl.h&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#      include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#    elif defined(DFTFE_WITH_HIP_RCCL)</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#      include &lt;rccl.h&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#      include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#    endif</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span> </div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>{</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  {</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">#    if defined(DFTFE_WITH_CUDA_NCCL) || defined(DFTFE_WITH_HIP_RCCL)</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="preprocessor">#      define NCCLCHECK(cmd)                              \</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="preprocessor">        do                                                \</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="preprocessor">          {                                               \</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="preprocessor">            ncclResult_t r = cmd;                         \</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="preprocessor">            if (r != ncclSuccess)                         \</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="preprocessor">              {                                           \</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="preprocessor">                printf(&quot;Failed, NCCL error %s:%d &#39;%s&#39;\n&quot;, \</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="preprocessor">                       __FILE__,                          \</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="preprocessor">                       __LINE__,                          \</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="preprocessor">                       ncclGetErrorString(r));            \</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="preprocessor">                exit(EXIT_FAILURE);                       \</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="preprocessor">              }                                           \</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="preprocessor">          }                                               \</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="preprocessor">        while (0)</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="preprocessor">#    endif</span><span class="comment"></span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     *  @brief Wrapper class for Device Direct collective communications library.</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     *  Adapted from</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * https://code.ornl.gov/99R/olcf-cookbook/-/blob/develop/comms/nccl_allreduce.rst</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     *  @author Sambit Das, David M. Rogers</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>    <span class="keyword">class </span>DeviceCCLWrapper</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    {</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>      DeviceCCLWrapper();</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      init(<span class="keyword">const</span> MPI_Comm &amp;mpiComm, <span class="keyword">const</span> <span class="keywordtype">bool</span> useDCCL);</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      ~DeviceCCLWrapper();</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      deviceDirectAllReduceWrapper(<span class="keyword">const</span> <span class="keywordtype">float</span> *   send,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>                                   <span class="keywordtype">float</span> *         recv,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>                                   <span class="keywordtype">int</span>             size,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>                                   deviceStream_t &amp;stream);</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>      deviceDirectAllReduceWrapper(<span class="keyword">const</span> <span class="keywordtype">double</span> *  send,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>                                   <span class="keywordtype">double</span> *        recv,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>                                   <span class="keywordtype">int</span>             size,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>                                   deviceStream_t &amp;stream);</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>      deviceDirectAllReduceWrapper(<span class="keyword">const</span> std::complex&lt;double&gt; *send,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                                   std::complex&lt;double&gt; *      recv,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>                                   <span class="keywordtype">int</span>                         size,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>                                   <span class="keywordtype">double</span> *                    tempReal,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>                                   <span class="keywordtype">double</span> *                    tempImag,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>                                   deviceStream_t &amp;            stream);</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span> </div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>      <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>      deviceDirectAllReduceWrapper(<span class="keyword">const</span> std::complex&lt;float&gt; *send,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>                                   std::complex&lt;float&gt; *      recv,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>                                   <span class="keywordtype">int</span>                        size,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>                                   <span class="keywordtype">float</span> *                    tempReal,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>                                   <span class="keywordtype">float</span> *                    tempImag,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>                                   deviceStream_t &amp;           stream);</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span> </div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      deviceDirectAllReduceMixedPrecGroupWrapper(<span class="keyword">const</span> <span class="keywordtype">double</span> *  send1,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>                                                 <span class="keyword">const</span> <span class="keywordtype">float</span> *   send2,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>                                                 <span class="keywordtype">double</span> *        recv1,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>                                                 <span class="keywordtype">float</span> *         recv2,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>                                                 <span class="keywordtype">int</span>             size1,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>                                                 <span class="keywordtype">int</span>             size2,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>                                                 deviceStream_t &amp;stream);</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span> </div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>      <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>      deviceDirectAllReduceMixedPrecGroupWrapper(</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *send1,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>        <span class="keyword">const</span> std::complex&lt;float&gt; * send2,</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>        std::complex&lt;double&gt; *      recv1,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>        std::complex&lt;float&gt; *       recv2,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>        <span class="keywordtype">int</span>                         size1,</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>        <span class="keywordtype">int</span>                         size2,</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>        <span class="keywordtype">double</span> *                    tempReal1,</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>        <span class="keywordtype">float</span> *                     tempReal2,</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>        <span class="keywordtype">double</span> *                    tempImag1,</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>        <span class="keywordtype">float</span> *                     tempImag2,</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>        deviceStream_t &amp;            stream);</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span> </div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span> </div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>      <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      deviceDirectAllReduceWrapper(<span class="keyword">const</span> std::complex&lt;float&gt; *send,</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>                                   std::complex&lt;float&gt; *      recv,</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>                                   <span class="keywordtype">int</span>                        size,</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>                                   deviceStream_t &amp;           stream)</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>      {}</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span> </div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span> </div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>      deviceDirectAllReduceWrapper(<span class="keyword">const</span> std::complex&lt;double&gt; *send,</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>                                   std::complex&lt;double&gt; *      recv,</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>                                   <span class="keywordtype">int</span>                         size,</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>                                   deviceStream_t &amp;            stream)</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>      {}</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span> </div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>      <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>      deviceDirectAllReduceMixedPrecGroupWrapper(</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *send1,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>        <span class="keyword">const</span> std::complex&lt;float&gt; * send2,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>        std::complex&lt;double&gt; *      recv1,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>        std::complex&lt;float&gt; *       recv2,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>        <span class="keywordtype">int</span>                         size1,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>        <span class="keywordtype">int</span>                         size2,</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>        deviceStream_t &amp;            stream)</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>      {}</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span> </div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span> </div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>      <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>      deviceDirectAllReduceWrapper(<span class="keyword">const</span> <span class="keywordtype">double</span> *  send,</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>                                   <span class="keywordtype">double</span> *        recv,</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>                                   <span class="keywordtype">int</span>             size,</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>                                   <span class="keywordtype">double</span> *        tempReal,</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>                                   <span class="keywordtype">double</span> *        tempImag,</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>                                   deviceStream_t &amp;stream)</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>      {}</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span> </div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>      <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>      deviceDirectAllReduceWrapper(<span class="keyword">const</span> <span class="keywordtype">float</span> *   send,</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>                                   <span class="keywordtype">float</span> *         recv,</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>                                   <span class="keywordtype">int</span>             size,</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>                                   <span class="keywordtype">float</span> *         tempReal,</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>                                   <span class="keywordtype">float</span> *         tempImag,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>                                   deviceStream_t &amp;stream)</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>      {}</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>      <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>      deviceDirectAllReduceMixedPrecGroupWrapper(<span class="keyword">const</span> <span class="keywordtype">double</span> *  send1,</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>                                                 <span class="keyword">const</span> <span class="keywordtype">float</span> *   send2,</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>                                                 <span class="keywordtype">double</span> *        recv1,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>                                                 <span class="keywordtype">float</span> *         recv2,</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>                                                 <span class="keywordtype">int</span>             size1,</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>                                                 <span class="keywordtype">int</span>             size2,</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>                                                 <span class="keywordtype">double</span> *        tempReal1,</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>                                                 <span class="keywordtype">float</span> *         tempReal2,</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>                                                 <span class="keywordtype">double</span> *        tempImag1,</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>                                                 <span class="keywordtype">float</span> *         tempImag2,</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>                                                 deviceStream_t &amp;stream)</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>      {}</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span> </div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="preprocessor">#    if defined(DFTFE_WITH_CUDA_NCCL) || defined(DFTFE_WITH_HIP_RCCL)</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>      <span class="keyword">inline</span> <span class="keyword">static</span> ncclUniqueId *ncclIdPtr;</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>      <span class="keyword">inline</span> <span class="keyword">static</span> ncclComm_t *  ncclCommPtr;</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="preprocessor">#    endif</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>      <span class="keyword">inline</span> <span class="keyword">static</span> <span class="keywordtype">bool</span>                         ncclCommInit;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>      <span class="keyword">inline</span> <span class="keyword">static</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceStream_t</a> d_deviceCommStream;</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>      <span class="keyword">inline</span> <span class="keyword">static</span> <span class="keywordtype">bool</span>                         commStreamCreated;</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span> </div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>    <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>      <span class="keywordtype">int</span>      myRank;</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>      <span class="keywordtype">int</span>      totalRanks;</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>      MPI_Comm d_mpiComm;</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>    };</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>  } <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span> </div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<a href="device_kernels_generic_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#  ifndef deviceKernelsGeneric_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#    define deviceKernelsGeneric_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#    include &lt;<a class="code" href="dftfe_data_types_8h.html">dftfeDataTypes.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">namespace </span>utils</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="keyword">namespace </span>deviceKernelsGeneric</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>      setupDevice();</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComplex, <span class="keyword">typename</span> ValueTypeReal&gt;</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      copyComplexArrToRealArrsDevice(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>  size,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>                                     <span class="keyword">const</span> ValueTypeComplex *complexArr,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>                                     ValueTypeReal *         realArr,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>                                     ValueTypeReal *         imagArr);</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueTypeComplex, <span class="keyword">typename</span> ValueTypeReal&gt;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      copyRealArrsToComplexArrDevice(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> size,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>                                     <span class="keyword">const</span> ValueTypeReal *  realArr,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>                                     <span class="keyword">const</span> ValueTypeReal *  imagArr,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>                                     ValueTypeComplex *     complexArr);</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      copyValueType1ArrToValueType2Arr(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> size,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>                                       <span class="keyword">const</span> ValueType1 *     valueType1Arr,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>                                       ValueType2 *           valueType2Arr,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>                                       <span class="keyword">const</span> deviceStream_t   streamId = 0);</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      stridedCopyToBlock(</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>        <span class="keyword">const</span> ValueType1 *             copyFromVec,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>        ValueType2 *                   copyToVecBlock,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::global_size_type</a> *copyFromVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span> </div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      stridedCopyFromBlock(</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>        <span class="keyword">const</span> ValueType1 *             copyFromVecBlock,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>        ValueType2 *                   copyToVec,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::global_size_type</a> *copyFromVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      stridedCopyToBlockConstantStride(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> blockSizeTo,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> blockSizeFrom,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> numBlocks,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> startingId,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>                                       <span class="keyword">const</span> ValueType1 *     copyFromVec,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>                                       ValueType2 *           copyToVec);</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>      stridedCopyConstantStride(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> blockSize,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>                                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> strideTo,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>                                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> strideFrom,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>                                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> numBlocks,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>                                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> startingToId,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>                                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> startingFromId,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>                                <span class="keyword">const</span> ValueType1 *     copyFromVec,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>                                ValueType2 *           copyToVec);</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span> </div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      stridedCopyFromBlockConstantStride(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> blockSizeTo,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>                                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> blockSizeFrom,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>                                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> numBlocks,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>                                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> startingId,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>                                         <span class="keyword">const</span> ValueType1 *     copyFromVec,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>                                         ValueType2 *           copyToVec);</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span> </div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span> </div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>      axpby(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> n,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>            <span class="keyword">const</span> ValueType1 *     x,</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>            ValueType1 *           y,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>            <span class="keyword">const</span> ValueType2       a,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>            <span class="keyword">const</span> ValueType2       b);</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>      axpyStridedBlockAtomicAdd(</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>        <span class="keyword">const</span> ValueType *              addFromVec,</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>        ValueType *                    addToVec,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::global_size_type</a> *addToVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      axpyStridedBlockAtomicAdd(</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>         contiguousBlockSize,</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>         numContiguousBlocks,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>        <span class="keyword">const</span> ValueType *              addFromVec,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>        <span class="keywordtype">double</span> *                       addToVecReal,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>        <span class="keywordtype">double</span> *                       addToVecImag,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::global_size_type</a> *addToVecStartingContiguousBlockIds);</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span> </div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span> </div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      ascal(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> n, ValueType1 *x, <span class="keyword">const</span> ValueType2 a);</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span> </div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType1, <span class="keyword">typename</span> ValueType2&gt;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>      stridedBlockScale(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> contiguousBlockSize,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>                        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> numContiguousBlocks,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>                        <span class="keyword">const</span> ValueType1       a,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>                        <span class="keyword">const</span> ValueType1 *     s,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>                        ValueType2 *           x);</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>      <a class="code hl_function" href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">add</a>(<span class="keywordtype">double</span> *                          y,</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *                    x,</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>          <span class="keyword">const</span> <span class="keywordtype">double</span>                      alpha,</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>          <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>            size,</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;deviceBlasHandle);</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>      <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>      l2_norm(<span class="keyword">const</span> <span class="keywordtype">double</span> *                    x,</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>              <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>            size,</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>              <span class="keyword">const</span> MPI_Comm &amp;                  mpi_communicator,</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;deviceBlasHandle);</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span> </div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>      <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>      dot(<span class="keyword">const</span> <span class="keywordtype">double</span> *                    x,</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *                    y,</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>          <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a>            size,</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>          <span class="keyword">const</span> MPI_Comm &amp;                  mpi_communicator,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;deviceBlasHandle);</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span> </div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>      sadd(ValueType *            y,</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>           ValueType *            x,</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>           <span class="keyword">const</span> ValueType        beta,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::size_type</a> size);</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span> </div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>    } <span class="comment">// namespace deviceKernelsGeneric</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>  }   <span class="comment">// namespace utils</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span> </div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adftfe_data_types_8h_html"><div class="ttname"><a href="dftfe_data_types_8h.html">dftfeDataTypes.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a573791729c93ac30cec9f7af5e1e8b0f"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a573791729c93ac30cec9f7af5e1e8b0f">dftfe::utils::add</a></div><div class="ttdeci">__forceinline__ __device__ unsigned int add(unsigned int a, unsigned int b)</div><div class="ttdef"><b>Definition</b> DeviceDataTypeOverloads.cu.h:363</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+<a href="#nested-classes">Classes</a> &#124;
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+  <div class="headertitle"><div class="title">dft.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="constants_8h_source.html">constants.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="constraint_matrix_info_8h_source.html">constraintMatrixInfo.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="elpa_scala_manager_8h_source.html">elpaScalaManager.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_storage_8h_source.html">MemoryStorage.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code><br />
+<code>#include &lt;complex&gt;</code><br />
+<code>#include &lt;deque&gt;</code><br />
+<code>#include &lt;iomanip&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;numeric&gt;</code><br />
+<code>#include &lt;sstream&gt;</code><br />
+<code>#include &lt;<a class="el" href="chebyshev_orthogonalized_subspace_iteration_solver_8h_source.html">chebyshevOrthogonalizedSubspaceIterationSolver.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dealii_linear_solver_8h_source.html">dealiiLinearSolver.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="eigen_solver_8h_source.html">eigenSolver.h</a>&gt;</code><br />
+<code>#include &lt;interpolation.h&gt;</code><br />
+<code>#include &lt;<a class="el" href="kerker_solver_problem_8h_source.html">kerkerSolverProblem.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_kohn_sham_hamiltonian_operator_8h_source.html">KohnShamHamiltonianOperator.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="mesh_movement_affine_transform_8h_source.html">meshMovementAffineTransform.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="mesh_movement_gaussian_8h_source.html">meshMovementGaussian.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="poisson_solver_problem_8h_source.html">poissonSolverProblem.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="triangulation_manager_8h_source.html">triangulationManager.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="vself_bins_manager_8h_source.html">vselfBinsManager.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="exc_manager_8h_source.html">excManager.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dftd_8h_source.html">dftd.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="force_8h_source.html">force.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="dft_base_8h_source.html">dftBase.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="mixing_class_8h_source.html">mixingClass.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="oncv_class_8h_source.html">oncvClass.h</a>&gt;</code><br />
+</div>
+<p><a href="dft_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dft_class.html">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">This class is the primary interface location of all other parts of the DFT-FE code for all steps involved in obtaining the Kohn-Sham DFT ground-state solution.  <a href="classdftfe_1_1dft_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dft.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="dft_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab89cd27acacc873f839fdb1bef63a322">    1</a></span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef dft_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define dft_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &lt;<a class="code" href="constants_8h.html">constants.h</a>&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="elpa_scala_manager_8h.html">elpaScalaManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_storage_8h.html">MemoryStorage.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;complex&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;deque&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;iomanip&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;numeric&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;sstream&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="preprocessor">#  include &lt;<a class="code" href="chebyshev_orthogonalized_subspace_iteration_solver_device_8h.html">chebyshevOrthogonalizedSubspaceIterationSolverDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">#  include &lt;<a class="code" href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="preprocessor">#  include &quot;<a class="code" href="device_kernels_generic_8h.html">deviceKernelsGeneric.h</a>&quot;</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="preprocessor">#  include &lt;<a class="code" href="poisson_solver_problem_device_8h.html">poissonSolverProblemDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="preprocessor">#  include &lt;<a class="code" href="kerker_solver_problem_device_8h.html">kerkerSolverProblemDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="preprocessor">#  include &lt;<a class="code" href="linear_solver_c_g_device_8h.html">linearSolverCGDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="preprocessor">#  include &lt;<a class="code" href="device_direct_c_c_l_wrapper_8h.html">deviceDirectCCLWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="preprocessor">#include &lt;<a class="code" href="chebyshev_orthogonalized_subspace_iteration_solver_8h.html">chebyshevOrthogonalizedSubspaceIterationSolver.h</a>&gt;</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="preprocessor">#include &lt;<a class="code" href="dealii_linear_solver_8h.html">dealiiLinearSolver.h</a>&gt;</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="preprocessor">#include &lt;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&gt;</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="preprocessor">#include &lt;<a class="code" href="eigen_solver_8h.html">eigenSolver.h</a>&gt;</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="preprocessor">#include &lt;interpolation.h&gt;</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="preprocessor">#include &lt;<a class="code" href="kerker_solver_problem_8h.html">kerkerSolverProblem.h</a>&gt;</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="preprocessor">#include &lt;<a class="code" href="_kohn_sham_hamiltonian_operator_8h.html">KohnShamHamiltonianOperator.h</a>&gt;</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="preprocessor">#include &lt;<a class="code" href="mesh_movement_affine_transform_8h.html">meshMovementAffineTransform.h</a>&gt;</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="preprocessor">#include &lt;<a class="code" href="mesh_movement_gaussian_8h.html">meshMovementGaussian.h</a>&gt;</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="preprocessor">#include &lt;<a class="code" href="poisson_solver_problem_8h.html">poissonSolverProblem.h</a>&gt;</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="preprocessor">#include &lt;<a class="code" href="triangulation_manager_8h.html">triangulationManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="preprocessor">#include &lt;<a class="code" href="vself_bins_manager_8h.html">vselfBinsManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="preprocessor">#include &lt;<a class="code" href="exc_manager_8h.html">excManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="preprocessor">#include &lt;<a class="code" href="dftd_8h.html">dftd.h</a>&gt;</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="preprocessor">#include &lt;<a class="code" href="force_8h.html">force.h</a>&gt;</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="preprocessor">#include &quot;<a class="code" href="dft_base_8h.html">dftBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="preprocessor">#ifdef USE_PETSC</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="preprocessor">#  include &lt;petsc.h&gt;</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span> </div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="preprocessor">#  include &lt;slepceps.h&gt;</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span> </div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="preprocessor">#include &lt;<a class="code" href="mixing_class_8h.html">mixingClass.h</a>&gt;</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="preprocessor">#include &lt;<a class="code" href="oncv_class_8h.html">oncvClass.h</a>&gt;</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>{</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>  <span class="comment">// Initialize Namespace</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="preprocessor">#ifndef DOXYGEN_SHOULD_SKIP_THIS</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>  <span class="keyword">struct </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orbital</a></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>  {</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomID</a>;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">waveID</a>;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>;</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keywordtype">int</span>                         m;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>    alglib::spline1dinterpolant <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">psi</a>;</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>  };</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>  <span class="comment">/* code that must be skipped by Doxygen */</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>  <span class="comment">// forward declarations</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> T1, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> T2, dftfe::utils::MemorySpace memory&gt;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1symmetry_class.html">symmetryClass</a>;</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> T1, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> T2, dftfe::utils::MemorySpace memory&gt;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1force_class.html">forceClass</a>;</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="preprocessor">#endif </span><span class="comment">/* DOXYGEN_SHOULD_SKIP_THIS */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment"></span> </div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">   * @brief This class is the primary interface location of all other parts of the DFT-FE code</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">   * for all steps involved in obtaining the Kohn-Sham DFT ground-state</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">   * solution.</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">   * @author Shiva Rudraraju, Phani Motamarri, Sambit Das</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>            <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>            <a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;</div>
+<div class="foldopen" id="foldopen00108" data-start="{" data-end="};">
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html">  108</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_class.html">dftClass</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>  {</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    <span class="keyword">friend</span> <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1force_class.html">forceClass</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;;</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span> </div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    <span class="keyword">friend</span> <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1symmetry_class.html">symmetryClass</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;;</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span> </div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * @brief dftClass constructor</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     *  @param[in] mpi_comm_parent parent communicator</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     *  @param[in] mpi_comm_domain  mpi_communicator for domain decomposition</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * parallelization</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     *  @param[in] interpoolcomm  mpi_communicator for parallelization over k</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     * points</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     *  @param[in] interBandGroupComm  mpi_communicator for parallelization over</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">     * bands</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">     *  @param[in] scratchFolderName  scratch folder name</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     *  @param[in] dftParams  dftParameters object containg parameter values</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     * parsed from an input parameter file in dftfeWrapper class</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a7ec2a2356b29e896301a343d0606bdc9">  129</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a7ec2a2356b29e896301a343d0606bdc9">dftClass</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>             <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>             <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a63fdb43bc8fe5eaf8dccbf8cf753e0aa">interpoolcomm</a>,</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>             <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a2d5b00efea0c1b9c8d46f5e8e242ab33">interBandGroupComm</a>,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>             <span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scratchFolderName</a>,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>             <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment"></span> </div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     * @brief dftClass destructor</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4b4f091db0ae2c72fcdf4a4b205372cf">  139</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a4b4f091db0ae2c72fcdf4a4b205372cf">~dftClass</a>();</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment"></span> </div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">     * @brief atomic system pre-processing steps.</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">     * Reads the coordinates of the atoms.</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">     * If periodic calculation, reads fractional coordinates of atoms in the</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">     * unit-cell, lattice vectors, kPoint quadrature rules to be used and also</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">     * generates image atoms. Also determines orbital-ordering</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#af80af253ca8d462a2cb4ebbf8ebb9f67">  150</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#af80af253ca8d462a2cb4ebbf8ebb9f67">set</a>();</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment"></span> </div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     * @brief Does KSDFT problem pre-processing steps including mesh generation calls.</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad4499dece23f162aac7473a285733b9c">  156</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ad4499dece23f162aac7473a285733b9c">init</a>();</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment"></span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment">     * @brief Does KSDFT problem pre-processing steps but without remeshing.</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa72c6260d7536b50f1923ca41da326eb">  162</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aa72c6260d7536b50f1923ca41da326eb">initNoRemesh</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">updateImagesAndKPointsAndVselfBins</a> = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">checkSmearedChargeWidthsForOverlap</a> = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionOverride</a>      = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isMeshDeformed</a>                     = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span> </div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span> </div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment"></span> </div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">     * @brief FIXME: legacy call, move to main.cc</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4e674d1a1b488744ce10ba62e34d3dde">  173</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a4e674d1a1b488744ce10ba62e34d3dde">run</a>();</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment"></span> </div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">     * @brief Writes inital density and mesh to file.</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a12b4792692756f063516c270ff340192">  179</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a12b4792692756f063516c270ff340192">writeMesh</a>();</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment"></span> </div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">     * @brief compute approximation to ground-state without solving the SCF iteration</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6bdb1e539086424659b69727b89d1a19">  185</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6bdb1e539086424659b69727b89d1a19">solveNoSCF</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">     * @brief Kohn-Sham ground-state solve using SCF iteration</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">     * @return tuple of boolean flag on whether scf converged,</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">     *  and L2 norm of residual electron-density of the last SCF iteration step</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>    std::tuple&lt;bool, double&gt;</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a44c4ac530ac581a68d4aebba4dfefc4b">  194</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a44c4ac530ac581a68d4aebba4dfefc4b">solve</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeForces</a>                 = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computestress</a>                 = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">restartGroundStateCalcFromChk</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span> </div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad4a66cc1d352fca53cfbf42dd4276972">  199</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ad4a66cc1d352fca53cfbf42dd4276972">computeStress</a>();</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span> </div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a44940d629d757b238a3aaf2e90cb4f5f">  202</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a44940d629d757b238a3aaf2e90cb4f5f">trivialSolveForStress</a>();</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span> </div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span> </div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#acdefebabc3b1ec12db8c077c1e92b79a">  206</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#acdefebabc3b1ec12db8c077c1e92b79a">computeOutputDensityDirectionalDerivative</a>(</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">v</a>,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vSpin0</a>,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vSpin1</a>,</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fv</a>,</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fvSpin0</a>,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fvSpin1</a>);</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment"></span> </div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment">     * @brief Copies the residual residualValues=outValues-inValues</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac8dbae492f3f47c14cde2e57048e6a2f">  218</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ac8dbae492f3f47c14cde2e57048e6a2f">computeResidualQuadData</a>(</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outValues</a>,</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inValues</a>,</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residualValues</a>,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>        &amp;        JxW,</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeNorm</a>);</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span> </div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span> </div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a1e8592a69e1d772c5089f5a8bc8f99ca">  231</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a1e8592a69e1d772c5089f5a8bc8f99ca">computeResidualNodalData</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outValues</a>,</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>                             <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inValues</a>,</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residualValues</a>);</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span> </div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment"></span> </div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">     * @brief Computes the diagonal mass matrix for rho nodal grid, used for nodal mixing</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac94d727b8ebe8274dd9e697e2d88abc0">  240</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ac94d727b8ebe8274dd9e697e2d88abc0">computeRhoNodalMassVector</a>(</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">massVec</a>);</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span> </div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aaef9ab3d3aeeb2138dc2026fdbb1807f">  245</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aaef9ab3d3aeeb2138dc2026fdbb1807f">initializeKohnShamDFTOperator</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">initializeCublas</a> = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span> </div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span> </div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aba391a33f542093d6c8f41ff3f212dd5">  249</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aba391a33f542093d6c8f41ff3f212dd5">reInitializeKohnShamDFTOperator</a>();</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span> </div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span> </div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a5557fffd3f96fa47f91dfad2bd3acf95">  253</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a5557fffd3f96fa47f91dfad2bd3acf95">finalizeKohnShamDFTOperator</a>();</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span> </div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span> </div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab36b6254b95baa538706158037607f8e">  257</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ab36b6254b95baa538706158037607f8e">getInternalEnergy</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span> </div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a98f8c1f5830f7e1cfffb80b097e53cd4">  260</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a98f8c1f5830f7e1cfffb80b097e53cd4">getEntropicEnergy</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span> </div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a1b7ad06e558e64f1c1fd344614bb607c">  263</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a1b7ad06e558e64f1c1fd344614bb607c">getFreeEnergy</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span> </div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab20867aefbbce9ac36b7d4d8d4f06ce1">  266</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ab20867aefbbce9ac36b7d4d8d4f06ce1">getRhoNodalOut</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span> </div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab14771c1444085d2bbb89c7c5e062daa">  269</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ab14771c1444085d2bbb89c7c5e062daa">getRhoNodalSplitOut</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span> </div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aeca29d52a809fbaa8ebebfdf89778796">  272</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aeca29d52a809fbaa8ebebfdf89778796">getTotalChargeforRhoSplit</a>();</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span> </div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac26846b6572f55561d77c40012d1c190">  275</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ac26846b6572f55561d77c40012d1c190">resetRhoNodalIn</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">OutDensity</a>);</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span> </div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a53e2f7fa31f3e73abb7363f956940630">  278</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a53e2f7fa31f3e73abb7363f956940630">resetRhoNodalSplitIn</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">OutDensity</a>);</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment"></span> </div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span><span class="comment">     * @brief Number of Kohn-Sham eigen values to be computed</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#abe0de5558bf26ad09ee487d4c87e5068">  283</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#abe0de5558bf26ad09ee487d4c87e5068">d_numEigenValues</a>;</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment"></span> </div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment">     * @brief Number of Kohn-Sham eigen values to be computed in the Rayleigh-Ritz step</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span><span class="comment">     * after spectrum splitting.</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a33de6e068f610eeebd4f2098cfaae27c">  289</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a33de6e068f610eeebd4f2098cfaae27c">d_numEigenValuesRR</a>;</div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment"></span> </div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">     * @brief Number of random wavefunctions</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8ef1408341304ab0789c79b180e3cda4">  294</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8ef1408341304ab0789c79b180e3cda4">d_nonAtomicWaveFunctions</a>;</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span> </div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8596fcae2fb3a3d83e78fdc308f2e204">  297</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a8596fcae2fb3a3d83e78fdc308f2e204">readkPointData</a>();</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span><span class="comment"></span> </div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span><span class="comment">     *@brief Get local dofs global indices real</span></div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>    <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt; &amp;</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6b79aeb0e60d013af40a9541f3702812">  303</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6b79aeb0e60d013af40a9541f3702812">getLocalDofIndicesReal</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="comment"></span> </div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment">     *@brief Get local dofs global indices imag</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>    <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt; &amp;</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad18bad34001ab8d6b15ffaaa0d0e0a13">  309</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ad18bad34001ab8d6b15ffaaa0d0e0a13">getLocalDofIndicesImag</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment"></span> </div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment">     *@brief Get local dofs local proc indices real</span></div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>    <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt; &amp;</div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3f6df1ec1b63b5c2ed40f79c816d65bf">  315</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a3f6df1ec1b63b5c2ed40f79c816d65bf">getLocalProcDofIndicesReal</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment"></span> </div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span><span class="comment">     *@brief Get local dofs local proc indices imag</span></div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span>    <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt; &amp;</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae38cfe44dca47e54a58bbf28dfb40f91">  321</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ae38cfe44dca47e54a58bbf28dfb40f91">getLocalProcDofIndicesImag</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span><span class="comment"></span> </div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span><span class="comment">     *@brief Get matrix free data object</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>    <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad1793ad9ed5222692eebb6f1ed69c361">  327</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ad1793ad9ed5222692eebb6f1ed69c361">getMatrixFreeData</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span> </div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment"></span> </div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment">    /** @brief Updates atom positions, remeshes/moves mesh and calls appropriate reinits.</span></div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment">     *  Function to update the atom positions and mesh based on the provided</span></div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment">     * displacement input. Depending on the maximum displacement magnitude this</span></div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment">     * function decides wether to do auto remeshing or move mesh using Gaussian</span></div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span><span class="comment">     * functions. Additionaly this function also wraps the atom position across</span></div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment">     * the periodic boundary if the atom moves across it beyond a certain</span></div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">     * magnitude. In case of floating atoms, only the atomic positions are</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment">     * updated keeping the mesh fixed. This function also calls initNoRemesh to</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span><span class="comment">     * reinitialize all the required FEM and KSDFT objects.</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span><span class="comment">     *  @param[in] globalAtomsDisplacements vector containing the displacements</span></div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span><span class="comment">     * (from current position) of all atoms (global).</span></div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3d22fd6c8d30e469545ed8ad23b96554">  346</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a3d22fd6c8d30e469545ed8ad23b96554">updateAtomPositionsAndMoveMesh</a>(</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>      <span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalAtomsDisplacements</a>,</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">maxJacobianRatioFactor</a>         = 1.25,</div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsOverride</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span> </div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span><span class="comment"></span> </div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span><span class="comment">     * @brief writes the current domain bounding vectors and atom coordinates to files, which are required for</span></div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span><span class="comment">     * geometry relaxation restart</span></div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span><span class="comment"></span> </div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3918d3472b084f92f7dd8735461a0daa">  358</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a3918d3472b084f92f7dd8735461a0daa">writeDomainAndAtomCoordinates</a>();</div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span><span class="comment"></span> </div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span><span class="comment">     * @brief writes the current domain bounding vectors and atom coordinates to files for</span></div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span><span class="comment">     * structural optimization and dynamics restarts. The coordinates are stored</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span><span class="comment">     * as: 1. fractional for semi-periodic/periodic 2. Cartesian for</span></div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span><span class="comment">     * non-periodic.</span></div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span><span class="comment">     * @param[in] Path The folder path to store the atom coordinates required</span></div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span><span class="comment">     * during restart.</span></div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a21182a87d79cef7d6100bde2bf9c436e">  369</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a21182a87d79cef7d6100bde2bf9c436e">writeDomainAndAtomCoordinates</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span><span class="comment"></span> </div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span><span class="comment">     * @brief writes atomistics data for subsequent post-processing. Related to</span></div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span><span class="comment">     * WRITE STRUCTURE ENERGY FORCES DATA POST PROCESS input parameter.</span></div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span><span class="comment">     * @param[in] Path The folder path to store the atomistics data.</span></div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a2963e94fb9ac07e2dc10782c0a2223b3">  377</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a2963e94fb9ac07e2dc10782c0a2223b3">writeStructureEnergyForcesDataPostProcess</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span><span class="comment"></span> </div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span><span class="comment">     * @brief writes quadrature grid information and associated spin-up</span></div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span><span class="comment">     * and spin-down electron-density for post-processing</span></div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span><span class="comment">     * @param[in] Path The folder path to store the atomistics data.</span></div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae05e3d3e395a0c7195a408905abd5b30">  385</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ae05e3d3e395a0c7195a408905abd5b30">writeGSElectronDensity</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span> </div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span><span class="comment"></span> </div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span><span class="comment">     * @brief Gets the current atom Locations in cartesian form</span></div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span><span class="comment">     * (origin at center of domain) from dftClass</span></div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span>    std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aef0c823cff5dab701dea490607d51364">  393</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aef0c823cff5dab701dea490607d51364">getAtomLocationsCart</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span><span class="comment"></span> </div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span><span class="comment">     * @brief Gets the current atom Locations in fractional form</span></div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span><span class="comment">     * from dftClass (only applicable for periodic and semi-periodic BCs)</span></div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span>    std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aec3dcbf0cf1a7c84a51e18452aaa02f0">  400</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aec3dcbf0cf1a7c84a51e18452aaa02f0">getAtomLocationsFrac</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span> </div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span> </div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span><span class="comment"></span> </div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span><span class="comment">     * @brief Gets the current cell lattice vectors</span></div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span><span class="comment">     *  @return std::vector&lt;std::vector&lt;double&gt;&gt; 3 \times 3 matrix,lattice[i][j]</span></div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span><span class="comment">     *  corresponds to jth component of ith lattice vector</span></div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span>    std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a67cd18b3b95bbc7b7403c7a7a127fe98">  411</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a67cd18b3b95bbc7b7403c7a7a127fe98">getCell</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span><span class="comment"></span> </div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span><span class="comment">     * @brief Gets the current cell volume</span></div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#add2ffcb7c3b99a19904aee11f557b902">  418</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#add2ffcb7c3b99a19904aee11f557b902">getCellVolume</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span><span class="comment"></span> </div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span><span class="comment">     * @brief Gets the current atom types from dftClass</span></div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>    std::set&lt;unsigned int&gt;</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a1455926c513cbce6275d70b52740245a">  424</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a1455926c513cbce6275d70b52740245a">getAtomTypes</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span><span class="comment"></span> </div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span><span class="comment">     * @brief Gets the current atomic forces from dftClass</span></div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a438c8de7ce0dc4413d8e9708c7af6fe3">  430</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a438c8de7ce0dc4413d8e9708c7af6fe3">getForceonAtoms</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span><span class="comment"></span> </div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span><span class="comment">     * @brief Gets the current cell stress from dftClass</span></div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span>    dealii::Tensor&lt;2, 3, double&gt;</div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aba05e61c6786a517ce5dc07ceaa93acf">  436</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aba05e61c6786a517ce5dc07ceaa93acf">getCellStress</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span><span class="comment"></span> </div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span><span class="comment">     * @brief Get reference to dftParameters object</span></div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span>    <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aab44255fa568411595ffc8ddf2c278e4">  442</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aab44255fa568411595ffc8ddf2c278e4">getParametersObject</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span> </div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span><span class="comment">     * @brief generate image charges and update k point cartesian coordinates based</span></div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span><span class="comment">     * on current lattice vectors</span></div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a803d068a0fdc0c21ef9ac3442c67d51d">  450</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a803d068a0fdc0c21ef9ac3442c67d51d">initImageChargesUpdateKPoints</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flag</a> = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span> </div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad420bf2a3e2c1ca648820f698f6ffef9">  453</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ad420bf2a3e2c1ca648820f698f6ffef9">determineAtomsOfInterstPseudopotential</a>(</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomCoordinates</a>);</div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span> </div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span><span class="comment"></span> </div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span><span class="comment">     *@brief project ground state electron density from previous mesh into</span></div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span><span class="comment">     * the new mesh to be used as initial guess for the new ground state solve</span></div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa1d8f721637c84e6676435baedf97b51">  462</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aa1d8f721637c84e6676435baedf97b51">projectPreviousGroundStateRho</a>();</div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span><span class="comment"></span> </div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span><span class="comment">     *@brief save triangulation information and rho quadrature data to checkpoint file for restarts</span></div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a1c12b12cc1ed6b7b3ff78cdadef22130">  468</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a1c12b12cc1ed6b7b3ff78cdadef22130">saveTriaInfoAndRhoNodalData</a>();</div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span><span class="comment"></span> </div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span><span class="comment">     *@brief load triangulation information rho quadrature data from checkpoint file for restarted run</span></div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#add854078fa83e7a8462373923c4d4ea0">  474</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#add854078fa83e7a8462373923c4d4ea0">loadTriaInfoAndRhoNodalData</a>();</div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span> </div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a19961529f3d534fa18298f7f76e99531">  477</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a19961529f3d534fa18298f7f76e99531">generateMPGrid</a>();</div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a535298615877f8f3adcae606b7f2b602">  479</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a535298615877f8f3adcae606b7f2b602">writeMesh</a>(std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">meshFileName</a>);</div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno">  480</span><span class="comment"></span> </div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span><span class="comment">    /// creates datastructures related to periodic image charges</span></div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a31f6cd17e2dd532fe945e502a25f936d">  483</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a31f6cd17e2dd532fe945e502a25f936d">generateImageCharges</a>(<span class="keyword">const</span> <span class="keywordtype">double</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pspCutOff</a>,</div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span>                         std::vector&lt;int&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno">  485</span>                         std::vector&lt;double&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageCharges</a>,</div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno">  486</span>                         std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imagePositions</a>);</div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span> </div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3585251402041d382edbe690e9ba17cb">  489</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a3585251402041d382edbe690e9ba17cb">createMasterChargeIdToImageIdMaps</a>(</div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pspCutOff</a>,</div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno">  491</span>      <span class="keyword">const</span> std::vector&lt;int&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno">  492</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imagePositions</a>,</div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span>      std::vector&lt;std::vector&lt;int&gt;&gt; &amp;         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalChargeIdToImageIdMap</a>);</div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span> </div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#acb2b928891df533b6eec8405dcebc2a9">  496</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#acb2b928891df533b6eec8405dcebc2a9">determineOrbitalFilling</a>();</div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span> </div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno">  498</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span>    <span class="comment">// generate mesh using a-posteriori error estimates</span></div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno">  501</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa2db3a35f38977768e09cc214d7bcc91">  502</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aa2db3a35f38977768e09cc214d7bcc91">aposterioriMeshGenerate</a>();</div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno">  503</span>    <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a></div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab8a2284b0304e6e20d85b7ef98e379c1">  504</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ab8a2284b0304e6e20d85b7ef98e379c1">computeTraceXtHX</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberWaveFunctionsEstimate</a>);</div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno">  505</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aaccec3a8909f5d2bbb9263abf5631988">  506</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aaccec3a8909f5d2bbb9263abf5631988">computeTraceXtKX</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberWaveFunctionsEstimate</a>);</div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span> </div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span><span class="comment"></span> </div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno">  509</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span><span class="comment">     *@brief  moves the triangulation vertices using Gaussians such that the all atoms are on triangulation vertices</span></div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#adc7fd80efeaa869d464a2c5d2705b130">  512</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1dft_class.html#adc7fd80efeaa869d464a2c5d2705b130">moveMeshToAtoms</a>(dealii::Triangulation&lt;3, 3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulationMove</a>,</div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>                         dealii::Triangulation&lt;3, 3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulationSerial</a>,</div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno">  514</span>                         <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">reuseFlag</a>      = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span>                         <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">moveSubdivided</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span><span class="comment"></span> </div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span><span class="comment">     *@brief  a</span></div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno">  520</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9fcbac29b3b715625df69b0283532427">  521</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a9fcbac29b3b715625df69b0283532427">calculateSmearedChargeWidths</a>();</div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span><span class="comment"></span> </div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span><span class="comment">     *@brief  a</span></div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno">  526</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8c401f173a72b692faa749ec49727939">  527</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a8c401f173a72b692faa749ec49727939">calculateNearestAtomDistances</a>();</div>
+<div class="line"><a id="l00528" name="l00528"></a><span class="lineno">  528</span><span class="comment"></span> </div>
+<div class="line"><a id="l00529" name="l00529"></a><span class="lineno">  529</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00530" name="l00530"></a><span class="lineno">  530</span><span class="comment">     * Initializes the guess of electron-density and single-atom wavefunctions</span></div>
+<div class="line"><a id="l00531" name="l00531"></a><span class="lineno">  531</span><span class="comment">     * on the mesh, maps finite-element nodes to given atomic positions,</span></div>
+<div class="line"><a id="l00532" name="l00532"></a><span class="lineno">  532</span><span class="comment">     * initializes pseudopotential files and exchange-correlation functionals to</span></div>
+<div class="line"><a id="l00533" name="l00533"></a><span class="lineno">  533</span><span class="comment">     * be used based on user-choice. In periodic problems, periodic faces are</span></div>
+<div class="line"><a id="l00534" name="l00534"></a><span class="lineno">  534</span><span class="comment">     * mapped here. Further finite-element nodes to be pinned for solving the</span></div>
+<div class="line"><a id="l00535" name="l00535"></a><span class="lineno">  535</span><span class="comment">     * Poisson problem electro-static potential is set here</span></div>
+<div class="line"><a id="l00536" name="l00536"></a><span class="lineno">  536</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00537" name="l00537"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8c9b3f798b88659f406f873cc8f54f3d">  537</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1dft_class.html#a8c9b3f798b88659f406f873cc8f54f3d">initUnmovedTriangulation</a>(</div>
+<div class="line"><a id="l00538" name="l00538"></a><span class="lineno">  538</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>);</div>
+<div class="line"><a id="l00539" name="l00539"></a><span class="lineno">  539</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00540" name="l00540"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a0de1d9dd1b030bbc307a4d1a498c7926">  540</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a0de1d9dd1b030bbc307a4d1a498c7926">initBoundaryConditions</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">recomputeBasisData</a>               = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00541" name="l00541"></a><span class="lineno">  541</span>                           <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">meshOnlyDeformed</a>                 = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00542" name="l00542"></a><span class="lineno">  542</span>                           <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfPerturbationUpdateForStress</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00543" name="l00543"></a><span class="lineno">  543</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00544" name="l00544"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab99264a6ced16003de321e730f385e4e">  544</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ab99264a6ced16003de321e730f385e4e">initElectronicFields</a>();</div>
+<div class="line"><a id="l00545" name="l00545"></a><span class="lineno">  545</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00546" name="l00546"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae7b278acb1eb7b10283318cc2c4e6a5c">  546</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ae7b278acb1eb7b10283318cc2c4e6a5c">initPseudoPotentialAll</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">updateNonlocalSparsity</a> = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00547" name="l00547"></a><span class="lineno">  547</span><span class="comment"></span> </div>
+<div class="line"><a id="l00548" name="l00548"></a><span class="lineno">  548</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00549" name="l00549"></a><span class="lineno">  549</span><span class="comment">     * create a dofHandler containing finite-element interpolating polynomial</span></div>
+<div class="line"><a id="l00550" name="l00550"></a><span class="lineno">  550</span><span class="comment">     * twice of the original polynomial required for Kerker mixing and</span></div>
+<div class="line"><a id="l00551" name="l00551"></a><span class="lineno">  551</span><span class="comment">     * initialize various objects related to this refined dofHandler</span></div>
+<div class="line"><a id="l00552" name="l00552"></a><span class="lineno">  552</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00553" name="l00553"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6b537567bdf342769b03303a4788e62d">  553</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6b537567bdf342769b03303a4788e62d">createpRefinedDofHandler</a>(</div>
+<div class="line"><a id="l00554" name="l00554"></a><span class="lineno">  554</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>);</div>
+<div class="line"><a id="l00555" name="l00555"></a><span class="lineno">  555</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00556" name="l00556"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a676d1e02218d26db361ce7fca06c3d72">  556</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a676d1e02218d26db361ce7fca06c3d72">initpRefinedObjects</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">recomputeBasisData</a>,</div>
+<div class="line"><a id="l00557" name="l00557"></a><span class="lineno">  557</span>                        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">meshOnlyDeformed</a>,</div>
+<div class="line"><a id="l00558" name="l00558"></a><span class="lineno">  558</span>                        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfPerturbationUpdateForStress</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00559" name="l00559"></a><span class="lineno">  559</span> </div>
+<div class="line"><a id="l00560" name="l00560"></a><span class="lineno">  560</span> </div>
+<div class="line"><a id="l00561" name="l00561"></a><span class="lineno">  561</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00562" name="l00562"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a61c479407cab991f2a711b5c0347e868">  562</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a61c479407cab991f2a711b5c0347e868">updatePRefinedConstraints</a>();</div>
+<div class="line"><a id="l00563" name="l00563"></a><span class="lineno">  563</span><span class="comment"></span> </div>
+<div class="line"><a id="l00564" name="l00564"></a><span class="lineno">  564</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00565" name="l00565"></a><span class="lineno">  565</span><span class="comment">     *@brief Sets inhomegeneous dirichlet boundary conditions upto quadrupole for total potential constraints on</span></div>
+<div class="line"><a id="l00566" name="l00566"></a><span class="lineno">  566</span><span class="comment">     * non-periodic boundary (boundary id==0).</span></div>
+<div class="line"><a id="l00567" name="l00567"></a><span class="lineno">  567</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00568" name="l00568"></a><span class="lineno">  568</span><span class="comment">     * @param[in] dofHandler</span></div>
+<div class="line"><a id="l00569" name="l00569"></a><span class="lineno">  569</span><span class="comment">     * @param[out] constraintMatrix dealii::AffineConstraints&lt;double&gt; object</span></div>
+<div class="line"><a id="l00570" name="l00570"></a><span class="lineno">  570</span><span class="comment">     *with inhomogeneous Dirichlet boundary condition entries added</span></div>
+<div class="line"><a id="l00571" name="l00571"></a><span class="lineno">  571</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00572" name="l00572"></a><span class="lineno">  572</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00573" name="l00573"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab1c71723b87ddd2d6f5e791b9e79a0ea">  573</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ab1c71723b87ddd2d6f5e791b9e79a0ea">applyMultipoleDirichletBC</a>(</div>
+<div class="line"><a id="l00574" name="l00574"></a><span class="lineno">  574</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_dofHandler</a>,</div>
+<div class="line"><a id="l00575" name="l00575"></a><span class="lineno">  575</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHangingNodeConstraints</a>,</div>
+<div class="line"><a id="l00576" name="l00576"></a><span class="lineno">  576</span>      dealii::AffineConstraints&lt;double&gt; &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>);</div>
+<div class="line"><a id="l00577" name="l00577"></a><span class="lineno">  577</span> </div>
+<div class="line"><a id="l00578" name="l00578"></a><span class="lineno">  578</span> </div>
+<div class="line"><a id="l00579" name="l00579"></a><span class="lineno">  579</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00580" name="l00580"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3714ddc8856200c7787bbd5466e902d2">  580</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a3714ddc8856200c7787bbd5466e902d2">computeMultipoleMoments</a>(</div>
+<div class="line"><a id="l00581" name="l00581"></a><span class="lineno">  581</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00582" name="l00582"></a><span class="lineno">  582</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00583" name="l00583"></a><span class="lineno">  583</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00584" name="l00584"></a><span class="lineno">  584</span>        &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00585" name="l00585"></a><span class="lineno">  585</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureId</a>,</div>
+<div class="line"><a id="l00586" name="l00586"></a><span class="lineno">  586</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00587" name="l00587"></a><span class="lineno">  587</span>        &amp;                                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoQuadValues</a>,</div>
+<div class="line"><a id="l00588" name="l00588"></a><span class="lineno">  588</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadValues</a>);</div>
+<div class="line"><a id="l00589" name="l00589"></a><span class="lineno">  589</span> </div>
+<div class="line"><a id="l00590" name="l00590"></a><span class="lineno">  590</span><span class="comment"></span> </div>
+<div class="line"><a id="l00591" name="l00591"></a><span class="lineno">  591</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00592" name="l00592"></a><span class="lineno">  592</span><span class="comment">     *@brief interpolate rho nodal data to quadrature data using FEEvaluation</span></div>
+<div class="line"><a id="l00593" name="l00593"></a><span class="lineno">  593</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00594" name="l00594"></a><span class="lineno">  594</span><span class="comment">     *@param[in] basisOperationsPtr basisoperationsPtr object</span></div>
+<div class="line"><a id="l00595" name="l00595"></a><span class="lineno">  595</span><span class="comment">     *@param[in] nodalField nodal data to be interpolated</span></div>
+<div class="line"><a id="l00596" name="l00596"></a><span class="lineno">  596</span><span class="comment">     *@param[out] quadratureValueData to be computed at quadrature points</span></div>
+<div class="line"><a id="l00597" name="l00597"></a><span class="lineno">  597</span><span class="comment">     *@param[out] quadratureGradValueData to be computed at quadrature points</span></div>
+<div class="line"><a id="l00598" name="l00598"></a><span class="lineno">  598</span><span class="comment">     *@param[in] isEvaluateGradData denotes a flag to evaluate gradients or not</span></div>
+<div class="line"><a id="l00599" name="l00599"></a><span class="lineno">  599</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00600" name="l00600"></a><span class="lineno">  600</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00601" name="l00601"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9570883ffa4d543cd4867ba40ded0e83">  601</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a9570883ffa4d543cd4867ba40ded0e83">interpolateDensityNodalDataToQuadratureDataGeneral</a>(</div>
+<div class="line"><a id="l00602" name="l00602"></a><span class="lineno">  602</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00603" name="l00603"></a><span class="lineno">  603</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00604" name="l00604"></a><span class="lineno">  604</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00605" name="l00605"></a><span class="lineno">  605</span>        &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00606" name="l00606"></a><span class="lineno">  606</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerId</a>,</div>
+<div class="line"><a id="l00607" name="l00607"></a><span class="lineno">  607</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureId</a>,</div>
+<div class="line"><a id="l00608" name="l00608"></a><span class="lineno">  608</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalField</a>,</div>
+<div class="line"><a id="l00609" name="l00609"></a><span class="lineno">  609</span>      <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00610" name="l00610"></a><span class="lineno">  610</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValueData</a>,</div>
+<div class="line"><a id="l00611" name="l00611"></a><span class="lineno">  611</span>      <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00612" name="l00612"></a><span class="lineno">  612</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureGradValueData</a>,</div>
+<div class="line"><a id="l00613" name="l00613"></a><span class="lineno">  613</span>      <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00614" name="l00614"></a><span class="lineno">  614</span>        &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureHessianValueData</a>,</div>
+<div class="line"><a id="l00615" name="l00615"></a><span class="lineno">  615</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isEvaluateGradData</a>    = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,</div>
+<div class="line"><a id="l00616" name="l00616"></a><span class="lineno">  616</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isEvaluateHessianData</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>);</div>
+<div class="line"><a id="l00617" name="l00617"></a><span class="lineno">  617</span><span class="comment"></span> </div>
+<div class="line"><a id="l00618" name="l00618"></a><span class="lineno">  618</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00619" name="l00619"></a><span class="lineno">  619</span><span class="comment">     *@brief interpolate nodal data to quadrature data using FEEvaluation</span></div>
+<div class="line"><a id="l00620" name="l00620"></a><span class="lineno">  620</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00621" name="l00621"></a><span class="lineno">  621</span><span class="comment">     *@param[in] matrixFreeData matrix free data object</span></div>
+<div class="line"><a id="l00622" name="l00622"></a><span class="lineno">  622</span><span class="comment">     *@param[in] nodalField nodal data to be interpolated</span></div>
+<div class="line"><a id="l00623" name="l00623"></a><span class="lineno">  623</span><span class="comment">     *@param[out] quadratureValueData to be computed at quadrature points</span></div>
+<div class="line"><a id="l00624" name="l00624"></a><span class="lineno">  624</span><span class="comment">     *@param[out] quadratureGradValueData to be computed at quadrature points</span></div>
+<div class="line"><a id="l00625" name="l00625"></a><span class="lineno">  625</span><span class="comment">     *@param[in] isEvaluateGradData denotes a flag to evaluate gradients or not</span></div>
+<div class="line"><a id="l00626" name="l00626"></a><span class="lineno">  626</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00627" name="l00627"></a><span class="lineno">  627</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00628" name="l00628"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aed1fbb745aa0bf8b74bafe367794931a">  628</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aed1fbb745aa0bf8b74bafe367794931a">interpolateElectroNodalDataToQuadratureDataGeneral</a>(</div>
+<div class="line"><a id="l00629" name="l00629"></a><span class="lineno">  629</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00630" name="l00630"></a><span class="lineno">  630</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00631" name="l00631"></a><span class="lineno">  631</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00632" name="l00632"></a><span class="lineno">  632</span>        &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00633" name="l00633"></a><span class="lineno">  633</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerId</a>,</div>
+<div class="line"><a id="l00634" name="l00634"></a><span class="lineno">  634</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureId</a>,</div>
+<div class="line"><a id="l00635" name="l00635"></a><span class="lineno">  635</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalField</a>,</div>
+<div class="line"><a id="l00636" name="l00636"></a><span class="lineno">  636</span>      <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00637" name="l00637"></a><span class="lineno">  637</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValueData</a>,</div>
+<div class="line"><a id="l00638" name="l00638"></a><span class="lineno">  638</span>      <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00639" name="l00639"></a><span class="lineno">  639</span>        &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureGradValueData</a>,</div>
+<div class="line"><a id="l00640" name="l00640"></a><span class="lineno">  640</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isEvaluateGradData</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>);</div>
+<div class="line"><a id="l00641" name="l00641"></a><span class="lineno">  641</span> </div>
+<div class="line"><a id="l00642" name="l00642"></a><span class="lineno">  642</span><span class="comment"></span> </div>
+<div class="line"><a id="l00643" name="l00643"></a><span class="lineno">  643</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00644" name="l00644"></a><span class="lineno">  644</span><span class="comment">     *@brief interpolate rho nodal data to quadrature data using FEEvaluation</span></div>
+<div class="line"><a id="l00645" name="l00645"></a><span class="lineno">  645</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00646" name="l00646"></a><span class="lineno">  646</span><span class="comment">     *@param[in] basisOperationsPtr basisoperationsPtr object</span></div>
+<div class="line"><a id="l00647" name="l00647"></a><span class="lineno">  647</span><span class="comment">     *@param[in] nodalField nodal data to be interpolated</span></div>
+<div class="line"><a id="l00648" name="l00648"></a><span class="lineno">  648</span><span class="comment">     *@param[out] quadratureValueData to be computed at quadrature points</span></div>
+<div class="line"><a id="l00649" name="l00649"></a><span class="lineno">  649</span><span class="comment">     *@param[out] quadratureGradValueData to be computed at quadrature points</span></div>
+<div class="line"><a id="l00650" name="l00650"></a><span class="lineno">  650</span><span class="comment">     *@param[in] isEvaluateGradData denotes a flag to evaluate gradients or not</span></div>
+<div class="line"><a id="l00651" name="l00651"></a><span class="lineno">  651</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00652" name="l00652"></a><span class="lineno">  652</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00653" name="l00653"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa96455392f0961f9812944bbab9133a1">  653</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aa96455392f0961f9812944bbab9133a1">interpolateDensityNodalDataToQuadratureDataLpsp</a>(</div>
+<div class="line"><a id="l00654" name="l00654"></a><span class="lineno">  654</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00655" name="l00655"></a><span class="lineno">  655</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00656" name="l00656"></a><span class="lineno">  656</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00657" name="l00657"></a><span class="lineno">  657</span>        &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00658" name="l00658"></a><span class="lineno">  658</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerId</a>,</div>
+<div class="line"><a id="l00659" name="l00659"></a><span class="lineno">  659</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureId</a>,</div>
+<div class="line"><a id="l00660" name="l00660"></a><span class="lineno">  660</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalField</a>,</div>
+<div class="line"><a id="l00661" name="l00661"></a><span class="lineno">  661</span>      <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00662" name="l00662"></a><span class="lineno">  662</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValueData</a>,</div>
+<div class="line"><a id="l00663" name="l00663"></a><span class="lineno">  663</span>      <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00664" name="l00664"></a><span class="lineno">  664</span>        &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureGradValueData</a>,</div>
+<div class="line"><a id="l00665" name="l00665"></a><span class="lineno">  665</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isEvaluateGradData</a>);</div>
+<div class="line"><a id="l00666" name="l00666"></a><span class="lineno">  666</span> </div>
+<div class="line"><a id="l00667" name="l00667"></a><span class="lineno">  667</span><span class="comment"></span> </div>
+<div class="line"><a id="l00668" name="l00668"></a><span class="lineno">  668</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00669" name="l00669"></a><span class="lineno">  669</span><span class="comment">     *@brief add atomic densities at quadrature points</span></div>
+<div class="line"><a id="l00670" name="l00670"></a><span class="lineno">  670</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00671" name="l00671"></a><span class="lineno">  671</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00672" name="l00672"></a><span class="lineno">  672</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00673" name="l00673"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a63cc1d4f225905e62d69f4615eb0442e">  673</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a63cc1d4f225905e62d69f4615eb0442e">addAtomicRhoQuadValuesGradients</a>(</div>
+<div class="line"><a id="l00674" name="l00674"></a><span class="lineno">  674</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00675" name="l00675"></a><span class="lineno">  675</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValueData</a>,</div>
+<div class="line"><a id="l00676" name="l00676"></a><span class="lineno">  676</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00677" name="l00677"></a><span class="lineno">  677</span>        &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureGradValueData</a>,</div>
+<div class="line"><a id="l00678" name="l00678"></a><span class="lineno">  678</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isConsiderGradData</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00679" name="l00679"></a><span class="lineno">  679</span> </div>
+<div class="line"><a id="l00680" name="l00680"></a><span class="lineno">  680</span><span class="comment"></span> </div>
+<div class="line"><a id="l00681" name="l00681"></a><span class="lineno">  681</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00682" name="l00682"></a><span class="lineno">  682</span><span class="comment">     *@brief Finds the global dof ids of the nodes containing atoms.</span></div>
+<div class="line"><a id="l00683" name="l00683"></a><span class="lineno">  683</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00684" name="l00684"></a><span class="lineno">  684</span><span class="comment">     * @param[in] dofHandler</span></div>
+<div class="line"><a id="l00685" name="l00685"></a><span class="lineno">  685</span><span class="comment">     * @param[out] atomNodeIdToChargeValueMap local map of global dof id to atom</span></div>
+<div class="line"><a id="l00686" name="l00686"></a><span class="lineno">  686</span><span class="comment">     *charge id</span></div>
+<div class="line"><a id="l00687" name="l00687"></a><span class="lineno">  687</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00688" name="l00688"></a><span class="lineno">  688</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00689" name="l00689"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a111f62935e76686ae3ed8a73cacefb90">  689</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a111f62935e76686ae3ed8a73cacefb90">locateAtomCoreNodes</a>(<span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_dofHandler</a>,</div>
+<div class="line"><a id="l00690" name="l00690"></a><span class="lineno">  690</span>                        std::map&lt;dealii::types::global_dof_index, double&gt;</div>
+<div class="line"><a id="l00691" name="l00691"></a><span class="lineno">  691</span>                          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomNodeIdToChargeValueMap</a>);</div>
+<div class="line"><a id="l00692" name="l00692"></a><span class="lineno">  692</span><span class="comment"></span> </div>
+<div class="line"><a id="l00693" name="l00693"></a><span class="lineno">  693</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00694" name="l00694"></a><span class="lineno">  694</span><span class="comment">     *@brief Sets homogeneous dirichlet boundary conditions on a node farthest from</span></div>
+<div class="line"><a id="l00695" name="l00695"></a><span class="lineno">  695</span><span class="comment">     * all atoms (pinned node). This is only done in case of periodic boundary</span></div>
+<div class="line"><a id="l00696" name="l00696"></a><span class="lineno">  696</span><span class="comment">     *conditions to get an unique solution to the total electrostatic potential</span></div>
+<div class="line"><a id="l00697" name="l00697"></a><span class="lineno">  697</span><span class="comment">     *problem.</span></div>
+<div class="line"><a id="l00698" name="l00698"></a><span class="lineno">  698</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00699" name="l00699"></a><span class="lineno">  699</span><span class="comment">     * @param[in] dofHandler</span></div>
+<div class="line"><a id="l00700" name="l00700"></a><span class="lineno">  700</span><span class="comment">     * @param[in] constraintMatrixBase base dealii::AffineConstraints&lt;double&gt;</span></div>
+<div class="line"><a id="l00701" name="l00701"></a><span class="lineno">  701</span><span class="comment">     *object</span></div>
+<div class="line"><a id="l00702" name="l00702"></a><span class="lineno">  702</span><span class="comment">     * @param[out] constraintMatrix dealii::AffineConstraints&lt;double&gt; object</span></div>
+<div class="line"><a id="l00703" name="l00703"></a><span class="lineno">  703</span><span class="comment">     *with homogeneous Dirichlet boundary condition entries added</span></div>
+<div class="line"><a id="l00704" name="l00704"></a><span class="lineno">  704</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00705" name="l00705"></a><span class="lineno">  705</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00706" name="l00706"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a20047365b4686ee2e01651418ce6176b">  706</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a20047365b4686ee2e01651418ce6176b">locatePeriodicPinnedNodes</a>(</div>
+<div class="line"><a id="l00707" name="l00707"></a><span class="lineno">  707</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_dofHandler</a>,</div>
+<div class="line"><a id="l00708" name="l00708"></a><span class="lineno">  708</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrixBase</a>,</div>
+<div class="line"><a id="l00709" name="l00709"></a><span class="lineno">  709</span>      dealii::AffineConstraints&lt;double&gt; &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>);</div>
+<div class="line"><a id="l00710" name="l00710"></a><span class="lineno">  710</span> </div>
+<div class="line"><a id="l00711" name="l00711"></a><span class="lineno">  711</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00712" name="l00712"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a104763dfc2f40f21092300649eee7e6e">  712</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a104763dfc2f40f21092300649eee7e6e">initAtomicRho</a>();</div>
+<div class="line"><a id="l00713" name="l00713"></a><span class="lineno">  713</span> </div>
+<div class="line"><a id="l00714" name="l00714"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a007c060c61de790b7fd9948b7dc2b516">  714</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a007c060c61de790b7fd9948b7dc2b516">d_atomicRhoScalingFac</a>;</div>
+<div class="line"><a id="l00715" name="l00715"></a><span class="lineno">  715</span> </div>
+<div class="line"><a id="l00716" name="l00716"></a><span class="lineno">  716</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00717" name="l00717"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8aef7a8490035bef07a7bf1ea43a1414">  717</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a8aef7a8490035bef07a7bf1ea43a1414">initRho</a>();</div>
+<div class="line"><a id="l00718" name="l00718"></a><span class="lineno">  718</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00719" name="l00719"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a21130962085838fdf9c6fda4f9b77e3a">  719</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a21130962085838fdf9c6fda4f9b77e3a">initCoreRho</a>();</div>
+<div class="line"><a id="l00720" name="l00720"></a><span class="lineno">  720</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00721" name="l00721"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a547e20a49731c01009d4ed937c5bb18e">  721</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a547e20a49731c01009d4ed937c5bb18e">computeRhoInitialGuessFromPSI</a>(</div>
+<div class="line"><a id="l00722" name="l00722"></a><span class="lineno">  722</span>      std::vector&lt;std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt;&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenVectors</a>);</div>
+<div class="line"><a id="l00723" name="l00723"></a><span class="lineno">  723</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00724" name="l00724"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aef8ce36a5ec9aa30f121f6bbea3fc519">  724</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aef8ce36a5ec9aa30f121f6bbea3fc519">clearRhoData</a>();</div>
+<div class="line"><a id="l00725" name="l00725"></a><span class="lineno">  725</span> </div>
+<div class="line"><a id="l00726" name="l00726"></a><span class="lineno">  726</span><span class="comment"></span> </div>
+<div class="line"><a id="l00727" name="l00727"></a><span class="lineno">  727</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00728" name="l00728"></a><span class="lineno">  728</span><span class="comment">     *@brief computes density nodal data from wavefunctions</span></div>
+<div class="line"><a id="l00729" name="l00729"></a><span class="lineno">  729</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00730" name="l00730"></a><span class="lineno">  730</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00731" name="l00731"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a988133cac136e9cacf691b259e96127a">  731</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a988133cac136e9cacf691b259e96127a">computeRhoNodalFromPSI</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isConsiderSpectrumSplitting</a>);</div>
+<div class="line"><a id="l00732" name="l00732"></a><span class="lineno">  732</span> </div>
+<div class="line"><a id="l00733" name="l00733"></a><span class="lineno">  733</span> </div>
+<div class="line"><a id="l00734" name="l00734"></a><span class="lineno">  734</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00735" name="l00735"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac919adb07b374148118eff897e7b48fc">  735</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ac919adb07b374148118eff897e7b48fc">computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime</a>(</div>
+<div class="line"><a id="l00736" name="l00736"></a><span class="lineno">  736</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fv</a>,</div>
+<div class="line"><a id="l00737" name="l00737"></a><span class="lineno">  737</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fvSpin0</a>,</div>
+<div class="line"><a id="l00738" name="l00738"></a><span class="lineno">  738</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fvSpin1</a>);</div>
+<div class="line"><a id="l00739" name="l00739"></a><span class="lineno">  739</span> </div>
+<div class="line"><a id="l00740" name="l00740"></a><span class="lineno">  740</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00741" name="l00741"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8700a1fe1f162afd6f700665e2e6db01">  741</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a8700a1fe1f162afd6f700665e2e6db01">noRemeshRhoDataInit</a>();</div>
+<div class="line"><a id="l00742" name="l00742"></a><span class="lineno">  742</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00743" name="l00743"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6c33260b6f302f475d5c6db342434ca3">  743</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6c33260b6f302f475d5c6db342434ca3">readPSI</a>();</div>
+<div class="line"><a id="l00744" name="l00744"></a><span class="lineno">  744</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00745" name="l00745"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4acf0e880792b3652ce955762ad9d733">  745</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a4acf0e880792b3652ce955762ad9d733">readPSIRadialValues</a>();</div>
+<div class="line"><a id="l00746" name="l00746"></a><span class="lineno">  746</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00747" name="l00747"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a31da94dd22dfbbc3136588d8977d4260">  747</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a31da94dd22dfbbc3136588d8977d4260">loadPSIFiles</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l00748" name="l00748"></a><span class="lineno">  748</span>                 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>  n,</div>
+<div class="line"><a id="l00749" name="l00749"></a><span class="lineno">  749</span>                 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>,</div>
+<div class="line"><a id="l00750" name="l00750"></a><span class="lineno">  750</span>                 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flag</a>);</div>
+<div class="line"><a id="l00751" name="l00751"></a><span class="lineno">  751</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00752" name="l00752"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3f6bc7dcae0520b81a2b6487cc6f9671">  752</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a3f6bc7dcae0520b81a2b6487cc6f9671">initLocalPseudoPotential</a>(</div>
+<div class="line"><a id="l00753" name="l00753"></a><span class="lineno">  753</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_dofHandler</a>,</div>
+<div class="line"><a id="l00754" name="l00754"></a><span class="lineno">  754</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureId</a>,</div>
+<div class="line"><a id="l00755" name="l00755"></a><span class="lineno">  755</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_matrix_free_data</a>,</div>
+<div class="line"><a id="l00756" name="l00756"></a><span class="lineno">  756</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_phiExtDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00757" name="l00757"></a><span class="lineno">  757</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiExtConstraintMatrix</a>,</div>
+<div class="line"><a id="l00758" name="l00758"></a><span class="lineno">  758</span>      <span class="keyword">const</span> std::map&lt;dealii::types::global_dof_index, dealii::Point&lt;3&gt;&gt;</div>
+<div class="line"><a id="l00759" name="l00759"></a><span class="lineno">  759</span>        &amp;                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">supportPoints</a>,</div>
+<div class="line"><a id="l00760" name="l00760"></a><span class="lineno">  760</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinManager</a>,</div>
+<div class="line"><a id="l00761" name="l00761"></a><span class="lineno">  761</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiExt</a>,</div>
+<div class="line"><a id="l00762" name="l00762"></a><span class="lineno">  762</span>      std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_pseudoValues</a>,</div>
+<div class="line"><a id="l00763" name="l00763"></a><span class="lineno">  763</span>      std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00764" name="l00764"></a><span class="lineno">  764</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_pseudoValuesAtoms</a>);</div>
+<div class="line"><a id="l00765" name="l00765"></a><span class="lineno">  765</span> </div>
+<div class="line"><a id="l00766" name="l00766"></a><span class="lineno">  766</span> </div>
+<div class="line"><a id="l00767" name="l00767"></a><span class="lineno">  767</span><span class="comment"></span> </div>
+<div class="line"><a id="l00768" name="l00768"></a><span class="lineno">  768</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00769" name="l00769"></a><span class="lineno">  769</span><span class="comment">     *@brief Sets homegeneous dirichlet boundary conditions for total potential constraints on</span></div>
+<div class="line"><a id="l00770" name="l00770"></a><span class="lineno">  770</span><span class="comment">     * non-periodic boundary (boundary id==0).</span></div>
+<div class="line"><a id="l00771" name="l00771"></a><span class="lineno">  771</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00772" name="l00772"></a><span class="lineno">  772</span><span class="comment">     * @param[in] dofHandler</span></div>
+<div class="line"><a id="l00773" name="l00773"></a><span class="lineno">  773</span><span class="comment">     * @param[out] constraintMatrix dealii::AffineConstraints&lt;double&gt; object</span></div>
+<div class="line"><a id="l00774" name="l00774"></a><span class="lineno">  774</span><span class="comment">     *with homogeneous Dirichlet boundary condition entries added</span></div>
+<div class="line"><a id="l00775" name="l00775"></a><span class="lineno">  775</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00776" name="l00776"></a><span class="lineno">  776</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00777" name="l00777"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a1e31a4e4affb182a1043e7ebc0ecb89b">  777</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a1e31a4e4affb182a1043e7ebc0ecb89b">applyHomogeneousDirichletBC</a>(</div>
+<div class="line"><a id="l00778" name="l00778"></a><span class="lineno">  778</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_dofHandler</a>,</div>
+<div class="line"><a id="l00779" name="l00779"></a><span class="lineno">  779</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHangingNodeConstraints</a>,</div>
+<div class="line"><a id="l00780" name="l00780"></a><span class="lineno">  780</span>      dealii::AffineConstraints&lt;double&gt; &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>);</div>
+<div class="line"><a id="l00781" name="l00781"></a><span class="lineno">  781</span> </div>
+<div class="line"><a id="l00782" name="l00782"></a><span class="lineno">  782</span> </div>
+<div class="line"><a id="l00783" name="l00783"></a><span class="lineno">  783</span><span class="comment"></span> </div>
+<div class="line"><a id="l00784" name="l00784"></a><span class="lineno">  784</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00785" name="l00785"></a><span class="lineno">  785</span><span class="comment">     *@brief Computes total charge by integrating the electron-density</span></div>
+<div class="line"><a id="l00786" name="l00786"></a><span class="lineno">  786</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00787" name="l00787"></a><span class="lineno">  787</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00788" name="l00788"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa6cd3e25aadba469e06f1c48f436d33a">  788</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aa6cd3e25aadba469e06f1c48f436d33a">totalCharge</a>(<span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerOfField</a>,</div>
+<div class="line"><a id="l00789" name="l00789"></a><span class="lineno">  789</span>                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoNodalField</a>);</div>
+<div class="line"><a id="l00790" name="l00790"></a><span class="lineno">  790</span> </div>
+<div class="line"><a id="l00791" name="l00791"></a><span class="lineno">  791</span> </div>
+<div class="line"><a id="l00792" name="l00792"></a><span class="lineno">  792</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00793" name="l00793"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4898cf7ada220657c49787b354195d1b">  793</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a4898cf7ada220657c49787b354195d1b">totalCharge</a>(</div>
+<div class="line"><a id="l00794" name="l00794"></a><span class="lineno">  794</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerOfField</a>,</div>
+<div class="line"><a id="l00795" name="l00795"></a><span class="lineno">  795</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoQuadValues</a>);</div>
+<div class="line"><a id="l00796" name="l00796"></a><span class="lineno">  796</span> </div>
+<div class="line"><a id="l00797" name="l00797"></a><span class="lineno">  797</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00798" name="l00798"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a216a212b614055c667e1abab31655bc1">  798</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a216a212b614055c667e1abab31655bc1">totalCharge</a>(</div>
+<div class="line"><a id="l00799" name="l00799"></a><span class="lineno">  799</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerOfField</a>,</div>
+<div class="line"><a id="l00800" name="l00800"></a><span class="lineno">  800</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00801" name="l00801"></a><span class="lineno">  801</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoQuadValues</a>);</div>
+<div class="line"><a id="l00802" name="l00802"></a><span class="lineno">  802</span> </div>
+<div class="line"><a id="l00803" name="l00803"></a><span class="lineno">  803</span> </div>
+<div class="line"><a id="l00804" name="l00804"></a><span class="lineno">  804</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00805" name="l00805"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6359281a53ca834231d91c5a64666e4f">  805</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6359281a53ca834231d91c5a64666e4f">totalCharge</a>(<span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataObject</a>,</div>
+<div class="line"><a id="l00806" name="l00806"></a><span class="lineno">  806</span>                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoNodalField</a>);</div>
+<div class="line"><a id="l00807" name="l00807"></a><span class="lineno">  807</span> </div>
+<div class="line"><a id="l00808" name="l00808"></a><span class="lineno">  808</span> </div>
+<div class="line"><a id="l00809" name="l00809"></a><span class="lineno">  809</span> </div>
+<div class="line"><a id="l00810" name="l00810"></a><span class="lineno">  810</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00811" name="l00811"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a5fea4f6d292db28e63027eae61039503">  811</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a5fea4f6d292db28e63027eae61039503">rhofieldl2Norm</a>(<span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataObject</a>,</div>
+<div class="line"><a id="l00812" name="l00812"></a><span class="lineno">  812</span>                   <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoNodalField</a>,</div>
+<div class="line"><a id="l00813" name="l00813"></a><span class="lineno">  813</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerId</a>,</div>
+<div class="line"><a id="l00814" name="l00814"></a><span class="lineno">  814</span>                   <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureId</a>);</div>
+<div class="line"><a id="l00815" name="l00815"></a><span class="lineno">  815</span> </div>
+<div class="line"><a id="l00816" name="l00816"></a><span class="lineno">  816</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00817" name="l00817"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a018c5f6c8e157fb0514bc4fe164fd718">  817</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a018c5f6c8e157fb0514bc4fe164fd718">rhofieldInnerProduct</a>(</div>
+<div class="line"><a id="l00818" name="l00818"></a><span class="lineno">  818</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataObject</a>,</div>
+<div class="line"><a id="l00819" name="l00819"></a><span class="lineno">  819</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoNodalField1</a>,</div>
+<div class="line"><a id="l00820" name="l00820"></a><span class="lineno">  820</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoNodalField2</a>,</div>
+<div class="line"><a id="l00821" name="l00821"></a><span class="lineno">  821</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerId</a>,</div>
+<div class="line"><a id="l00822" name="l00822"></a><span class="lineno">  822</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureId</a>);</div>
+<div class="line"><a id="l00823" name="l00823"></a><span class="lineno">  823</span> </div>
+<div class="line"><a id="l00824" name="l00824"></a><span class="lineno">  824</span> </div>
+<div class="line"><a id="l00825" name="l00825"></a><span class="lineno">  825</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00826" name="l00826"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a81387e05d7fe52554c2aba25dbfba0d1">  826</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a81387e05d7fe52554c2aba25dbfba0d1">fieldGradl2Norm</a>(<span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataObject</a>,</div>
+<div class="line"><a id="l00827" name="l00827"></a><span class="lineno">  827</span>                    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">field</a>);</div>
+<div class="line"><a id="l00828" name="l00828"></a><span class="lineno">  828</span><span class="comment"></span> </div>
+<div class="line"><a id="l00829" name="l00829"></a><span class="lineno">  829</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00830" name="l00830"></a><span class="lineno">  830</span><span class="comment">     *@brief l2 projection</span></div>
+<div class="line"><a id="l00831" name="l00831"></a><span class="lineno">  831</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00832" name="l00832"></a><span class="lineno">  832</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00833" name="l00833"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac898e6ba67d97e38b9be439ecabae409">  833</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ac898e6ba67d97e38b9be439ecabae409">l2ProjectionQuadToNodal</a>(</div>
+<div class="line"><a id="l00834" name="l00834"></a><span class="lineno">  834</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00835" name="l00835"></a><span class="lineno">  835</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00836" name="l00836"></a><span class="lineno">  836</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00837" name="l00837"></a><span class="lineno">  837</span>        &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00838" name="l00838"></a><span class="lineno">  838</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AffineConstraints</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>,</div>
+<div class="line"><a id="l00839" name="l00839"></a><span class="lineno">  839</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerId</a>,</div>
+<div class="line"><a id="l00840" name="l00840"></a><span class="lineno">  840</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureId</a>,</div>
+<div class="line"><a id="l00841" name="l00841"></a><span class="lineno">  841</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00842" name="l00842"></a><span class="lineno">  842</span>        &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValueData</a>,</div>
+<div class="line"><a id="l00843" name="l00843"></a><span class="lineno">  843</span>      <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalField</a>);</div>
+<div class="line"><a id="l00844" name="l00844"></a><span class="lineno">  844</span><span class="comment"></span> </div>
+<div class="line"><a id="l00845" name="l00845"></a><span class="lineno">  845</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00846" name="l00846"></a><span class="lineno">  846</span><span class="comment">     *@brief l2 projection</span></div>
+<div class="line"><a id="l00847" name="l00847"></a><span class="lineno">  847</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00848" name="l00848"></a><span class="lineno">  848</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00849" name="l00849"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a273909c752d6f0fc80e794b5ccf0075b">  849</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a273909c752d6f0fc80e794b5ccf0075b">l2ProjectionQuadDensityMinusAtomicDensity</a>(</div>
+<div class="line"><a id="l00850" name="l00850"></a><span class="lineno">  850</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00851" name="l00851"></a><span class="lineno">  851</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00852" name="l00852"></a><span class="lineno">  852</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00853" name="l00853"></a><span class="lineno">  853</span>        &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00854" name="l00854"></a><span class="lineno">  854</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AffineConstraints</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>,</div>
+<div class="line"><a id="l00855" name="l00855"></a><span class="lineno">  855</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerId</a>,</div>
+<div class="line"><a id="l00856" name="l00856"></a><span class="lineno">  856</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureId</a>,</div>
+<div class="line"><a id="l00857" name="l00857"></a><span class="lineno">  857</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00858" name="l00858"></a><span class="lineno">  858</span>        &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureValueData</a>,</div>
+<div class="line"><a id="l00859" name="l00859"></a><span class="lineno">  859</span>      <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodalField</a>);</div>
+<div class="line"><a id="l00860" name="l00860"></a><span class="lineno">  860</span><span class="comment"></span> </div>
+<div class="line"><a id="l00861" name="l00861"></a><span class="lineno">  861</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00862" name="l00862"></a><span class="lineno">  862</span><span class="comment">     *@brief Computes net magnetization from the difference of local spin densities</span></div>
+<div class="line"><a id="l00863" name="l00863"></a><span class="lineno">  863</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00864" name="l00864"></a><span class="lineno">  864</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00865" name="l00865"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa09751f6845b52d425bdbe757f1087f8">  865</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aa09751f6845b52d425bdbe757f1087f8">totalMagnetization</a>(</div>
+<div class="line"><a id="l00866" name="l00866"></a><span class="lineno">  866</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00867" name="l00867"></a><span class="lineno">  867</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">magQuadValues</a>);</div>
+<div class="line"><a id="l00868" name="l00868"></a><span class="lineno">  868</span><span class="comment"></span> </div>
+<div class="line"><a id="l00869" name="l00869"></a><span class="lineno">  869</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00870" name="l00870"></a><span class="lineno">  870</span><span class="comment">     *@brief normalize the input electron density</span></div>
+<div class="line"><a id="l00871" name="l00871"></a><span class="lineno">  871</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00872" name="l00872"></a><span class="lineno">  872</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00873" name="l00873"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a780c37bcf31872e66eaed0c483cbc7b4">  873</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a780c37bcf31872e66eaed0c483cbc7b4">normalizeRhoInQuadValues</a>();</div>
+<div class="line"><a id="l00874" name="l00874"></a><span class="lineno">  874</span><span class="comment"></span> </div>
+<div class="line"><a id="l00875" name="l00875"></a><span class="lineno">  875</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00876" name="l00876"></a><span class="lineno">  876</span><span class="comment">     *@brief normalize the output electron density in each scf</span></div>
+<div class="line"><a id="l00877" name="l00877"></a><span class="lineno">  877</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00878" name="l00878"></a><span class="lineno">  878</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00879" name="l00879"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#adc0168fbf67ed4d6548d763260237372">  879</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#adc0168fbf67ed4d6548d763260237372">normalizeRhoOutQuadValues</a>();</div>
+<div class="line"><a id="l00880" name="l00880"></a><span class="lineno">  880</span><span class="comment"></span> </div>
+<div class="line"><a id="l00881" name="l00881"></a><span class="lineno">  881</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00882" name="l00882"></a><span class="lineno">  882</span><span class="comment">     *@brief normalize the electron density</span></div>
+<div class="line"><a id="l00883" name="l00883"></a><span class="lineno">  883</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00884" name="l00884"></a><span class="lineno">  884</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00885" name="l00885"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a7c4b33d6f4abd6d43d60d64e0f58970d">  885</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a7c4b33d6f4abd6d43d60d64e0f58970d">normalizeAtomicRhoQuadValues</a>();</div>
+<div class="line"><a id="l00886" name="l00886"></a><span class="lineno">  886</span><span class="comment"></span> </div>
+<div class="line"><a id="l00887" name="l00887"></a><span class="lineno">  887</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00888" name="l00888"></a><span class="lineno">  888</span><span class="comment">     *@brief Computes output electron-density from wavefunctions</span></div>
+<div class="line"><a id="l00889" name="l00889"></a><span class="lineno">  889</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00890" name="l00890"></a><span class="lineno">  890</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00891" name="l00891"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa00581f29262e212b41b91488fee4222">  891</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aa00581f29262e212b41b91488fee4222">compute_rhoOut</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isConsiderSpectrumSplitting</a>,</div>
+<div class="line"><a id="l00892" name="l00892"></a><span class="lineno">  892</span>                   <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isGroundState</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00893" name="l00893"></a><span class="lineno">  893</span><span class="comment"></span> </div>
+<div class="line"><a id="l00894" name="l00894"></a><span class="lineno">  894</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00895" name="l00895"></a><span class="lineno">  895</span><span class="comment">     *@brief Mixing schemes for mixing electron-density</span></div>
+<div class="line"><a id="l00896" name="l00896"></a><span class="lineno">  896</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00897" name="l00897"></a><span class="lineno">  897</span> </div>
+<div class="line"><a id="l00898" name="l00898"></a><span class="lineno">  898</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00899" name="l00899"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6c48849dbb4d9b15c9f742587c90fcb8">  899</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6c48849dbb4d9b15c9f742587c90fcb8">applyKerkerPreconditionerToTotalDensityResidual</a>(</div>
+<div class="line"><a id="l00900" name="l00900"></a><span class="lineno">  900</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifdef</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DFTFE_WITH_DEVICE</a></div>
+<div class="line"><a id="l00901" name="l00901"></a><span class="lineno">  901</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kerkerSolverProblemDevice</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_rhoNodalPolyOrder&lt;FEOrder, FEOrderElectro&gt;</a>()&gt;</div>
+<div class="line"><a id="l00902" name="l00902"></a><span class="lineno">  902</span>        &amp;                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kerkerPreconditionedResidualSolverProblemDevice</a>,</div>
+<div class="line"><a id="l00903" name="l00903"></a><span class="lineno">  903</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">linearSolverCGDevice</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CGSolverDevice</a>,</div>
+<div class="line"><a id="l00904" name="l00904"></a><span class="lineno">  904</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endif</a></div>
+<div class="line"><a id="l00905" name="l00905"></a><span class="lineno">  905</span>      <a class="code hl_class" href="classdftfe_1_1kerker_solver_problem.html">kerkerSolverProblem</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_rhoNodalPolyOrder&lt;FEOrder, FEOrderElectro&gt;</a>()&gt;</div>
+<div class="line"><a id="l00906" name="l00906"></a><span class="lineno">  906</span>        &amp;                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kerkerPreconditionedResidualSolverProblem</a>,</div>
+<div class="line"><a id="l00907" name="l00907"></a><span class="lineno">  907</span>      <a class="code hl_class" href="classdftfe_1_1dealii_linear_solver.html">dealiiLinearSolver</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CGSolver</a>,</div>
+<div class="line"><a id="l00908" name="l00908"></a><span class="lineno">  908</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residualRho</a>,</div>
+<div class="line"><a id="l00909" name="l00909"></a><span class="lineno">  909</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">preCondTotalDensityResidualVector</a>);</div>
+<div class="line"><a id="l00910" name="l00910"></a><span class="lineno">  910</span> </div>
+<div class="line"><a id="l00911" name="l00911"></a><span class="lineno">  911</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00912" name="l00912"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6380af9e40e56f2d4365e8aa208b0719">  912</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6380af9e40e56f2d4365e8aa208b0719">lowrankApproxScfDielectricMatrixInv</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scfIter</a>);</div>
+<div class="line"><a id="l00913" name="l00913"></a><span class="lineno">  913</span> </div>
+<div class="line"><a id="l00914" name="l00914"></a><span class="lineno">  914</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00915" name="l00915"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a34f2ada95a1c1a7a20b3a9d911366804">  915</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a34f2ada95a1c1a7a20b3a9d911366804">lowrankApproxScfDielectricMatrixInvSpinPolarized</a>(</div>
+<div class="line"><a id="l00916" name="l00916"></a><span class="lineno">  916</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scfIter</a>);</div>
+<div class="line"><a id="l00917" name="l00917"></a><span class="lineno">  917</span><span class="comment"></span> </div>
+<div class="line"><a id="l00918" name="l00918"></a><span class="lineno">  918</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00919" name="l00919"></a><span class="lineno">  919</span><span class="comment">     *@brief Computes Fermi-energy obtained by imposing constraint on the number of electrons</span></div>
+<div class="line"><a id="l00920" name="l00920"></a><span class="lineno">  920</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00921" name="l00921"></a><span class="lineno">  921</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00922" name="l00922"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab1ea643191363b0c341204e8eac60076">  922</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ab1ea643191363b0c341204e8eac60076">compute_fermienergy</a>(</div>
+<div class="line"><a id="l00923" name="l00923"></a><span class="lineno">  923</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesInput</a>,</div>
+<div class="line"><a id="l00924" name="l00924"></a><span class="lineno">  924</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numElectronsInput</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00925" name="l00925"></a><span class="lineno">  925</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00926" name="l00926"></a><span class="lineno">  926</span><span class="comment">     *@brief Computes Fermi-energy obtained by imposing separate constraints on the number of spin-up and spin-down electrons</span></div>
+<div class="line"><a id="l00927" name="l00927"></a><span class="lineno">  927</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00928" name="l00928"></a><span class="lineno">  928</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00929" name="l00929"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad25b1640ed3e3e232caeccb6dbaab11f">  929</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ad25b1640ed3e3e232caeccb6dbaab11f">compute_fermienergy_constraintMagnetization</a>(</div>
+<div class="line"><a id="l00930" name="l00930"></a><span class="lineno">  930</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesInput</a>);</div>
+<div class="line"><a id="l00931" name="l00931"></a><span class="lineno">  931</span><span class="comment"></span> </div>
+<div class="line"><a id="l00932" name="l00932"></a><span class="lineno">  932</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00933" name="l00933"></a><span class="lineno">  933</span><span class="comment">     *@brief compute density of states and local density of states</span></div>
+<div class="line"><a id="l00934" name="l00934"></a><span class="lineno">  934</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00935" name="l00935"></a><span class="lineno">  935</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00936" name="l00936"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a668a1681a61baa1a91e134bc68fbc633">  936</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a668a1681a61baa1a91e134bc68fbc633">compute_tdos</a>(<span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesInput</a>,</div>
+<div class="line"><a id="l00937" name="l00937"></a><span class="lineno">  937</span>                 <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">highestStateOfInterest</a>,</div>
+<div class="line"><a id="l00938" name="l00938"></a><span class="lineno">  938</span>                 <span class="keyword">const</span> std::string &amp;                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>);</div>
+<div class="line"><a id="l00939" name="l00939"></a><span class="lineno">  939</span> </div>
+<div class="line"><a id="l00940" name="l00940"></a><span class="lineno">  940</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00941" name="l00941"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad6253bc9fcf9dc36d0efbdae2e1f0dcb">  941</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ad6253bc9fcf9dc36d0efbdae2e1f0dcb">compute_ldos</a>(<span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesInput</a>,</div>
+<div class="line"><a id="l00942" name="l00942"></a><span class="lineno">  942</span>                 <span class="keyword">const</span> std::string &amp;                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>);</div>
+<div class="line"><a id="l00943" name="l00943"></a><span class="lineno">  943</span> </div>
+<div class="line"><a id="l00944" name="l00944"></a><span class="lineno">  944</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00945" name="l00945"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a95a8ba5326648defc9ae4c04cd3ca3e6">  945</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a95a8ba5326648defc9ae4c04cd3ca3e6">compute_pdos</a>(<span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesInput</a>,</div>
+<div class="line"><a id="l00946" name="l00946"></a><span class="lineno">  946</span>                 <span class="keyword">const</span> std::string &amp;                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>);</div>
+<div class="line"><a id="l00947" name="l00947"></a><span class="lineno">  947</span> </div>
+<div class="line"><a id="l00948" name="l00948"></a><span class="lineno">  948</span><span class="comment"></span> </div>
+<div class="line"><a id="l00949" name="l00949"></a><span class="lineno">  949</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00950" name="l00950"></a><span class="lineno">  950</span><span class="comment">     *@brief compute localization length</span></div>
+<div class="line"><a id="l00951" name="l00951"></a><span class="lineno">  951</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00952" name="l00952"></a><span class="lineno">  952</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00953" name="l00953"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6f0f7e67103124bc348ffce471640b60">  953</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6f0f7e67103124bc348ffce471640b60">compute_localizationLength</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">locLengthFileName</a>);</div>
+<div class="line"><a id="l00954" name="l00954"></a><span class="lineno">  954</span><span class="comment"></span> </div>
+<div class="line"><a id="l00955" name="l00955"></a><span class="lineno">  955</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00956" name="l00956"></a><span class="lineno">  956</span><span class="comment">     *@brief write wavefunction solution fields</span></div>
+<div class="line"><a id="l00957" name="l00957"></a><span class="lineno">  957</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00958" name="l00958"></a><span class="lineno">  958</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00959" name="l00959"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa98dec6aabc64f3712e1b95efe685928">  959</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aa98dec6aabc64f3712e1b95efe685928">outputWfc</a>();</div>
+<div class="line"><a id="l00960" name="l00960"></a><span class="lineno">  960</span><span class="comment"></span> </div>
+<div class="line"><a id="l00961" name="l00961"></a><span class="lineno">  961</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00962" name="l00962"></a><span class="lineno">  962</span><span class="comment">     *@brief write electron density solution fields</span></div>
+<div class="line"><a id="l00963" name="l00963"></a><span class="lineno">  963</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00964" name="l00964"></a><span class="lineno">  964</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00965" name="l00965"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a322b869a95fb23bac01545b9674e6231">  965</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a322b869a95fb23bac01545b9674e6231">outputDensity</a>();</div>
+<div class="line"><a id="l00966" name="l00966"></a><span class="lineno">  966</span><span class="comment"></span> </div>
+<div class="line"><a id="l00967" name="l00967"></a><span class="lineno">  967</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00968" name="l00968"></a><span class="lineno">  968</span><span class="comment">     *@brief write the KS eigen values for given BZ sampling/path</span></div>
+<div class="line"><a id="l00969" name="l00969"></a><span class="lineno">  969</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00970" name="l00970"></a><span class="lineno">  970</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00971" name="l00971"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#adadb52f82725a15c06a575cf7630c9e9">  971</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#adadb52f82725a15c06a575cf7630c9e9">writeBands</a>();</div>
+<div class="line"><a id="l00972" name="l00972"></a><span class="lineno">  972</span><span class="comment"></span> </div>
+<div class="line"><a id="l00973" name="l00973"></a><span class="lineno">  973</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00974" name="l00974"></a><span class="lineno">  974</span><span class="comment">     *@brief Computes the volume of the domain</span></div>
+<div class="line"><a id="l00975" name="l00975"></a><span class="lineno">  975</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00976" name="l00976"></a><span class="lineno">  976</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00977" name="l00977"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4094d121bc42b6237cbdffeb4e289e32">  977</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a4094d121bc42b6237cbdffeb4e289e32">computeVolume</a>(<span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_dofHandler</a>);</div>
+<div class="line"><a id="l00978" name="l00978"></a><span class="lineno">  978</span><span class="comment"></span> </div>
+<div class="line"><a id="l00979" name="l00979"></a><span class="lineno">  979</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00980" name="l00980"></a><span class="lineno">  980</span><span class="comment">     *@brief Deforms the domain by the given deformation gradient and reinitializes the</span></div>
+<div class="line"><a id="l00981" name="l00981"></a><span class="lineno">  981</span><span class="comment">     * dftClass datastructures.</span></div>
+<div class="line"><a id="l00982" name="l00982"></a><span class="lineno">  982</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00983" name="l00983"></a><span class="lineno">  983</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00984" name="l00984"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3092cea7c73c7b83cad342cb7f791ab7">  984</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a3092cea7c73c7b83cad342cb7f791ab7">deformDomain</a>(<span class="keyword">const</span> dealii::Tensor&lt;2, 3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">deformationGradient</a>,</div>
+<div class="line"><a id="l00985" name="l00985"></a><span class="lineno">  985</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfPerturbationUpdateForStress</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00986" name="l00986"></a><span class="lineno">  986</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsOverride</a>   = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00987" name="l00987"></a><span class="lineno">  987</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">print</a>                            = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00988" name="l00988"></a><span class="lineno">  988</span><span class="comment"></span> </div>
+<div class="line"><a id="l00989" name="l00989"></a><span class="lineno">  989</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00990" name="l00990"></a><span class="lineno">  990</span><span class="comment">     *@brief Computes inner Product and Y = alpha*X + Y for complex vectors used during</span></div>
+<div class="line"><a id="l00991" name="l00991"></a><span class="lineno">  991</span><span class="comment">     * periodic boundary conditions</span></div>
+<div class="line"><a id="l00992" name="l00992"></a><span class="lineno">  992</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00993" name="l00993"></a><span class="lineno">  993</span> </div>
+<div class="line"><a id="l00994" name="l00994"></a><span class="lineno">  994</span><span class="preprocessor">#ifdef USE_COMPLEX</span></div>
+<div class="line"><a id="l00995" name="l00995"></a><span class="lineno">  995</span>    std::complex&lt;double&gt;</div>
+<div class="line"><a id="l00996" name="l00996"></a><span class="lineno">  996</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">innerProduct</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>);</div>
+<div class="line"><a id="l00997" name="l00997"></a><span class="lineno">  997</span> </div>
+<div class="line"><a id="l00998" name="l00998"></a><span class="lineno">  998</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00999" name="l00999"></a><span class="lineno">  999</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alphaTimesXPlusY</a>(std::complex&lt;double&gt;       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l01000" name="l01000"></a><span class="lineno"> 1000</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l01001" name="l01001"></a><span class="lineno"> 1001</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">y</a>);</div>
+<div class="line"><a id="l01002" name="l01002"></a><span class="lineno"> 1002</span> </div>
+<div class="line"><a id="l01003" name="l01003"></a><span class="lineno"> 1003</span><span class="preprocessor">#endif</span><span class="comment"></span></div>
+<div class="line"><a id="l01004" name="l01004"></a><span class="lineno"> 1004</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01005" name="l01005"></a><span class="lineno"> 1005</span><span class="comment">     *@brief Sets dirichlet boundary conditions for total potential constraints on</span></div>
+<div class="line"><a id="l01006" name="l01006"></a><span class="lineno"> 1006</span><span class="comment">     * non-periodic boundary (boundary id==0). Currently setting homogeneous bc</span></div>
+<div class="line"><a id="l01007" name="l01007"></a><span class="lineno"> 1007</span><span class="comment">     *</span></div>
+<div class="line"><a id="l01008" name="l01008"></a><span class="lineno"> 1008</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l01009" name="l01009"></a><span class="lineno"> 1009</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01010" name="l01010"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a2e1ed95d5c8e435864c3fd1ba4ee0be7"> 1010</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a2e1ed95d5c8e435864c3fd1ba4ee0be7">applyPeriodicBCHigherOrderNodes</a>();</div>
+<div class="line"><a id="l01011" name="l01011"></a><span class="lineno"> 1011</span> </div>
+<div class="line"><a id="l01012" name="l01012"></a><span class="lineno"> 1012</span> </div>
+<div class="line"><a id="l01013" name="l01013"></a><span class="lineno"> 1013</span> </div>
+<div class="line"><a id="l01014" name="l01014"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a482c90e76115238fffb99932d7f39298"> 1014</a></span>    std::shared_ptr&lt;excManager&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a482c90e76115238fffb99932d7f39298">d_excManagerPtr</a>;</div>
+<div class="line"><a id="l01015" name="l01015"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aba3562baa285a9e01c8eab511a20e79b"> 1015</a></span>    <a class="code hl_class" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a>        <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aba3562baa285a9e01c8eab511a20e79b">d_dispersionCorr</a>;</div>
+<div class="line"><a id="l01016" name="l01016"></a><span class="lineno"> 1016</span><span class="comment"></span> </div>
+<div class="line"><a id="l01017" name="l01017"></a><span class="lineno"> 1017</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01018" name="l01018"></a><span class="lineno"> 1018</span><span class="comment">     * stores required data for Kohn-Sham problem</span></div>
+<div class="line"><a id="l01019" name="l01019"></a><span class="lineno"> 1019</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01020" name="l01020"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#af71ecf376d25fdb65bfa47b974b70426"> 1020</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#af71ecf376d25fdb65bfa47b974b70426">numElectrons</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ac46a30a04f7a7056b3b7227367d9d0fb">numElectronsUp</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad647b65f778c1ae924ba84eba0aa512b">numElectronsDown</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aae70859e90cbbab668fdba9207ced669">numLevels</a>;</div>
+<div class="line"><a id="l01021" name="l01021"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aeaf41a588180be4774af860c798160c3"> 1021</a></span>    std::set&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aeaf41a588180be4774af860c798160c3">atomTypes</a>;</div>
+<div class="line"><a id="l01022" name="l01022"></a><span class="lineno"> 1022</span><span class="comment"></span> </div>
+<div class="line"><a id="l01023" name="l01023"></a><span class="lineno"> 1023</span><span class="comment">    /// FIXME: eventually it should be a map of atomic number to struct-</span></div>
+<div class="line"><a id="l01024" name="l01024"></a><span class="lineno"> 1024</span><span class="comment">    /// {valence number, mesh input etc}</span></div>
+<div class="line"><a id="l01025" name="l01025"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4be4ea29bbc88c56272773a1620faa63"> 1025</a></span><span class="comment"></span>    std::map&lt;unsigned int, unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a4be4ea29bbc88c56272773a1620faa63">d_atomTypeAtributes</a>;</div>
+<div class="line"><a id="l01026" name="l01026"></a><span class="lineno"> 1026</span><span class="comment"></span> </div>
+<div class="line"><a id="l01027" name="l01027"></a><span class="lineno"> 1027</span><span class="comment">    /// FIXME: remove atom type atributes from atomLocations</span></div>
+<div class="line"><a id="l01028" name="l01028"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a2da1ee7221aa1ae95ded1dd5f784dd71"> 1028</a></span><span class="comment"></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a2da1ee7221aa1ae95ded1dd5f784dd71">atomLocations</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a0b14012b6867570cfd7c303fd0a24efc">atomLocationsFractional</a>,</div>
+<div class="line"><a id="l01029" name="l01029"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a1c3b497537e81b17407ed9927e1d5c4c"> 1029</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad6015c848a8996fb5e284fb25d675ef2">d_reciprocalLatticeVectors</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a1c3b497537e81b17407ed9927e1d5c4c">d_domainBoundingVectors</a>;</div>
+<div class="line"><a id="l01030" name="l01030"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aba84ebabab6b8725306bd973d6606e7d"> 1030</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aba84ebabab6b8725306bd973d6606e7d">d_atomLocationsInterestPseudopotential</a>;</div>
+<div class="line"><a id="l01031" name="l01031"></a><span class="lineno"> 1031</span>    std::map&lt;unsigned int, unsigned int&gt;</div>
+<div class="line"><a id="l01032" name="l01032"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4c2db42cc615210b16cb1d15f0b78d10"> 1032</a></span>                                     <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a4c2db42cc615210b16cb1d15f0b78d10">d_atomIdPseudopotentialInterestToGlobalId</a>;</div>
+<div class="line"><a id="l01033" name="l01033"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6e32eb42afb3e8e05bdd24150f40b246"> 1033</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a6e32eb42afb3e8e05bdd24150f40b246">d_atomLocationsAutoMesh</a>;</div>
+<div class="line"><a id="l01034" name="l01034"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aba949adc18df7b2bc1963b17a0834040"> 1034</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aba949adc18df7b2bc1963b17a0834040">d_imagePositionsAutoMesh</a>;</div>
+<div class="line"><a id="l01035" name="l01035"></a><span class="lineno"> 1035</span><span class="comment"></span> </div>
+<div class="line"><a id="l01036" name="l01036"></a><span class="lineno"> 1036</span><span class="comment">    /// Gaussian displacements of atoms read from file</span></div>
+<div class="line"><a id="l01037" name="l01037"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8994e2a09678b7e04ef033daa1fc2483"> 1037</a></span><span class="comment"></span>    std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8994e2a09678b7e04ef033daa1fc2483">d_atomsDisplacementsGaussianRead</a>;</div>
+<div class="line"><a id="l01038" name="l01038"></a><span class="lineno"> 1038</span><span class="comment"></span> </div>
+<div class="line"><a id="l01039" name="l01039"></a><span class="lineno"> 1039</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l01040" name="l01040"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aad0be10acbd2fc3e81e8ba912893b4b4"> 1040</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aad0be10acbd2fc3e81e8ba912893b4b4">d_netFloatingDispSinceLastBinsUpdate</a>;</div>
+<div class="line"><a id="l01041" name="l01041"></a><span class="lineno"> 1041</span><span class="comment"></span> </div>
+<div class="line"><a id="l01042" name="l01042"></a><span class="lineno"> 1042</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l01043" name="l01043"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aac08ce58c970bc8ce9500600dd1f977e"> 1043</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aac08ce58c970bc8ce9500600dd1f977e">d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps</a>;</div>
+<div class="line"><a id="l01044" name="l01044"></a><span class="lineno"> 1044</span> </div>
+<div class="line"><a id="l01045" name="l01045"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a569901ed4c38e980d12d0d6a3e9ffc6f"> 1045</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a569901ed4c38e980d12d0d6a3e9ffc6f">d_isAtomsGaussianDisplacementsReadFromFile</a> = <span class="keyword">false</span>;</div>
+<div class="line"><a id="l01046" name="l01046"></a><span class="lineno"> 1046</span><span class="comment"></span> </div>
+<div class="line"><a id="l01047" name="l01047"></a><span class="lineno"> 1047</span><span class="comment">    /// Gaussian generator parameter for force computation and Gaussian</span></div>
+<div class="line"><a id="l01048" name="l01048"></a><span class="lineno"> 1048</span><span class="comment">    /// deformation of atoms and FEM mesh Gaussian generator: Gamma(r)=</span></div>
+<div class="line"><a id="l01049" name="l01049"></a><span class="lineno"> 1049</span><span class="comment">    /// exp(-(r/d_gaussianConstant)^2) Stored for all domain atoms</span></div>
+<div class="line"><a id="l01050" name="l01050"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a594a254262432e134dc160aad61cb30e"> 1050</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a594a254262432e134dc160aad61cb30e">d_gaussianConstantsForce</a>;</div>
+<div class="line"><a id="l01051" name="l01051"></a><span class="lineno"> 1051</span><span class="comment"></span> </div>
+<div class="line"><a id="l01052" name="l01052"></a><span class="lineno"> 1052</span><span class="comment">    /// Gaussian constants for automesh mesh movement stored for all domain</span></div>
+<div class="line"><a id="l01053" name="l01053"></a><span class="lineno"> 1053</span><span class="comment">    /// atoms</span></div>
+<div class="line"><a id="l01054" name="l01054"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a0d50c2fae94b598ff411042fe5eb47ab"> 1054</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a0d50c2fae94b598ff411042fe5eb47ab">d_gaussianConstantsAutoMesh</a>;</div>
+<div class="line"><a id="l01055" name="l01055"></a><span class="lineno"> 1055</span><span class="comment"></span> </div>
+<div class="line"><a id="l01056" name="l01056"></a><span class="lineno"> 1056</span><span class="comment">    /// composite generator flat top widths for all domain atoms</span></div>
+<div class="line"><a id="l01057" name="l01057"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad1565e5aa7de006a87353291527c3481"> 1057</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad1565e5aa7de006a87353291527c3481">d_generatorFlatTopWidths</a>;</div>
+<div class="line"><a id="l01058" name="l01058"></a><span class="lineno"> 1058</span><span class="comment"></span> </div>
+<div class="line"><a id="l01059" name="l01059"></a><span class="lineno"> 1059</span><span class="comment">    /// flat top widths for all domain atoms in case of automesh mesh movement</span></div>
+<div class="line"><a id="l01060" name="l01060"></a><span class="lineno"> 1060</span><span class="comment">    /// composite gaussian</span></div>
+<div class="line"><a id="l01061" name="l01061"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a883df10abd5f57e5b6cf9c5235157bb1"> 1061</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a883df10abd5f57e5b6cf9c5235157bb1">d_flatTopWidthsAutoMeshMove</a>;</div>
+<div class="line"><a id="l01062" name="l01062"></a><span class="lineno"> 1062</span><span class="comment"></span> </div>
+<div class="line"><a id="l01063" name="l01063"></a><span class="lineno"> 1063</span><span class="comment">    /// smeared charge widths for all domain atoms</span></div>
+<div class="line"><a id="l01064" name="l01064"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3b257da36fae465dee7ef7cfeea08834"> 1064</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a3b257da36fae465dee7ef7cfeea08834">d_smearedChargeWidths</a>;</div>
+<div class="line"><a id="l01065" name="l01065"></a><span class="lineno"> 1065</span><span class="comment"></span> </div>
+<div class="line"><a id="l01066" name="l01066"></a><span class="lineno"> 1066</span><span class="comment">    /// smeared charge normalization scaling for all domain atoms</span></div>
+<div class="line"><a id="l01067" name="l01067"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#af39f672c0162e54c077e279ccb2e7c31"> 1067</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#af39f672c0162e54c077e279ccb2e7c31">d_smearedChargeScaling</a>;</div>
+<div class="line"><a id="l01068" name="l01068"></a><span class="lineno"> 1068</span><span class="comment"></span> </div>
+<div class="line"><a id="l01069" name="l01069"></a><span class="lineno"> 1069</span><span class="comment">    /// nearest atom ids for all domain atoms</span></div>
+<div class="line"><a id="l01070" name="l01070"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a05f683a62b13fee2eb08d85f6d478992"> 1070</a></span><span class="comment"></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a05f683a62b13fee2eb08d85f6d478992">d_nearestAtomIds</a>;</div>
+<div class="line"><a id="l01071" name="l01071"></a><span class="lineno"> 1071</span><span class="comment"></span> </div>
+<div class="line"><a id="l01072" name="l01072"></a><span class="lineno"> 1072</span><span class="comment">    /// nearest atom distances for all domain atoms</span></div>
+<div class="line"><a id="l01073" name="l01073"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9a64e0f5df3846c5c98741c04e7b4066"> 1073</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a9a64e0f5df3846c5c98741c04e7b4066">d_nearestAtomDistances</a>;</div>
+<div class="line"><a id="l01074" name="l01074"></a><span class="lineno"> 1074</span><span class="comment"></span> </div>
+<div class="line"><a id="l01075" name="l01075"></a><span class="lineno"> 1075</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l01076" name="l01076"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad6b5c78f8e310ae895646006ef06ea64"> 1076</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad6b5c78f8e310ae895646006ef06ea64">d_minDist</a>;</div>
+<div class="line"><a id="l01077" name="l01077"></a><span class="lineno"> 1077</span><span class="comment"></span> </div>
+<div class="line"><a id="l01078" name="l01078"></a><span class="lineno"> 1078</span><span class="comment">    /// vector of lendth number of periodic image charges with corresponding</span></div>
+<div class="line"><a id="l01079" name="l01079"></a><span class="lineno"> 1079</span><span class="comment">    /// master chargeIds</span></div>
+<div class="line"><a id="l01080" name="l01080"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aaaef770c3b16536363a0504050eb2f36"> 1080</a></span><span class="comment"></span>    std::vector&lt;int&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aaaef770c3b16536363a0504050eb2f36">d_imageIds</a>;</div>
+<div class="line"><a id="l01081" name="l01081"></a><span class="lineno"> 1081</span>    <span class="comment">// std::vector&lt;int&gt; d_imageIdsAutoMesh;</span></div>
+<div class="line"><a id="l01082" name="l01082"></a><span class="lineno"> 1082</span> </div>
+<div class="line"><a id="l01083" name="l01083"></a><span class="lineno"> 1083</span><span class="comment"></span> </div>
+<div class="line"><a id="l01084" name="l01084"></a><span class="lineno"> 1084</span><span class="comment">    /// vector of length number of periodic image charges with corresponding</span></div>
+<div class="line"><a id="l01085" name="l01085"></a><span class="lineno"> 1085</span><span class="comment">    /// charge values</span></div>
+<div class="line"><a id="l01086" name="l01086"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6027f7e869d90695a5c2c11f960118a6"> 1086</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a6027f7e869d90695a5c2c11f960118a6">d_imageCharges</a>;</div>
+<div class="line"><a id="l01087" name="l01087"></a><span class="lineno"> 1087</span><span class="comment"></span> </div>
+<div class="line"><a id="l01088" name="l01088"></a><span class="lineno"> 1088</span><span class="comment">    /// vector of length number of periodic image charges with corresponding</span></div>
+<div class="line"><a id="l01089" name="l01089"></a><span class="lineno"> 1089</span><span class="comment">    /// positions in cartesian coordinates</span></div>
+<div class="line"><a id="l01090" name="l01090"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a7155834f651c4ee462ad31d9fbec308d"> 1090</a></span><span class="comment"></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a7155834f651c4ee462ad31d9fbec308d">d_imagePositions</a>;</div>
+<div class="line"><a id="l01091" name="l01091"></a><span class="lineno"> 1091</span><span class="comment"></span> </div>
+<div class="line"><a id="l01092" name="l01092"></a><span class="lineno"> 1092</span><span class="comment">    /// globalChargeId to ImageChargeId Map</span></div>
+<div class="line"><a id="l01093" name="l01093"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad76ed8f8a99211075579a5afbf0da7a8"> 1093</a></span><span class="comment"></span>    std::vector&lt;std::vector&lt;int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad76ed8f8a99211075579a5afbf0da7a8">d_globalChargeIdToImageIdMap</a>;</div>
+<div class="line"><a id="l01094" name="l01094"></a><span class="lineno"> 1094</span><span class="comment"></span> </div>
+<div class="line"><a id="l01095" name="l01095"></a><span class="lineno"> 1095</span><span class="comment">    /// vector of lendth number of periodic image charges with corresponding</span></div>
+<div class="line"><a id="l01096" name="l01096"></a><span class="lineno"> 1096</span><span class="comment">    /// master chargeIds , generated with a truncated pspCutoff</span></div>
+<div class="line"><a id="l01097" name="l01097"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9638ae4f5312995755f856135456bb3b"> 1097</a></span><span class="comment"></span>    std::vector&lt;int&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a9638ae4f5312995755f856135456bb3b">d_imageIdsTrunc</a>;</div>
+<div class="line"><a id="l01098" name="l01098"></a><span class="lineno"> 1098</span><span class="comment"></span> </div>
+<div class="line"><a id="l01099" name="l01099"></a><span class="lineno"> 1099</span><span class="comment">    /// vector of length number of periodic image charges with corresponding</span></div>
+<div class="line"><a id="l01100" name="l01100"></a><span class="lineno"> 1100</span><span class="comment">    /// charge values , generated with a truncated pspCutoff</span></div>
+<div class="line"><a id="l01101" name="l01101"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a65f3070df26e891972a591ade4fc12c2"> 1101</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a65f3070df26e891972a591ade4fc12c2">d_imageChargesTrunc</a>;</div>
+<div class="line"><a id="l01102" name="l01102"></a><span class="lineno"> 1102</span><span class="comment"></span> </div>
+<div class="line"><a id="l01103" name="l01103"></a><span class="lineno"> 1103</span><span class="comment">    /// vector of length number of periodic image charges with corresponding</span></div>
+<div class="line"><a id="l01104" name="l01104"></a><span class="lineno"> 1104</span><span class="comment">    /// positions in cartesian coordinates, generated with a truncated pspCutOff</span></div>
+<div class="line"><a id="l01105" name="l01105"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a39f276a9f3ea627bf032e08648dccc9e"> 1105</a></span><span class="comment"></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a39f276a9f3ea627bf032e08648dccc9e">d_imagePositionsTrunc</a>;</div>
+<div class="line"><a id="l01106" name="l01106"></a><span class="lineno"> 1106</span><span class="comment"></span> </div>
+<div class="line"><a id="l01107" name="l01107"></a><span class="lineno"> 1107</span><span class="comment">    /// globalChargeId to ImageChargeId Map generated with a truncated pspCutOff</span></div>
+<div class="line"><a id="l01108" name="l01108"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a219a5febbb5adb6ad6cbe874e2b55a6a"> 1108</a></span><span class="comment"></span>    std::vector&lt;std::vector&lt;int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a219a5febbb5adb6ad6cbe874e2b55a6a">d_globalChargeIdToImageIdMapTrunc</a>;</div>
+<div class="line"><a id="l01109" name="l01109"></a><span class="lineno"> 1109</span><span class="comment"></span> </div>
+<div class="line"><a id="l01110" name="l01110"></a><span class="lineno"> 1110</span><span class="comment">    /// distance from the domain till which periodic images will be considered</span></div>
+<div class="line"><a id="l01111" name="l01111"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#adcb8429c36c6b93accfa018a473a4761"> 1111</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#adcb8429c36c6b93accfa018a473a4761">d_pspCutOff</a> = 15.0;</div>
+<div class="line"><a id="l01112" name="l01112"></a><span class="lineno"> 1112</span><span class="comment"></span> </div>
+<div class="line"><a id="l01113" name="l01113"></a><span class="lineno"> 1113</span><span class="comment">    /// distance from the domain till which periodic images will be considered</span></div>
+<div class="line"><a id="l01114" name="l01114"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab2ca14b336c9c6a112e372277779e26e"> 1114</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ab2ca14b336c9c6a112e372277779e26e">d_pspCutOffTrunc</a> = 15.0;</div>
+<div class="line"><a id="l01115" name="l01115"></a><span class="lineno"> 1115</span><span class="comment"></span> </div>
+<div class="line"><a id="l01116" name="l01116"></a><span class="lineno"> 1116</span><span class="comment">    /// cut-off distance from atom till which non-local projectors are</span></div>
+<div class="line"><a id="l01117" name="l01117"></a><span class="lineno"> 1117</span><span class="comment">    /// non-trivial</span></div>
+<div class="line"><a id="l01118" name="l01118"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a5166bbbc0a34ff21dd812f5011570c6a"> 1118</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a5166bbbc0a34ff21dd812f5011570c6a">d_nlPSPCutOff</a> = 8.0;</div>
+<div class="line"><a id="l01119" name="l01119"></a><span class="lineno"> 1119</span><span class="comment"></span> </div>
+<div class="line"><a id="l01120" name="l01120"></a><span class="lineno"> 1120</span><span class="comment">    /// non-intersecting smeared charges of all atoms at quad points</span></div>
+<div class="line"><a id="l01121" name="l01121"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a297a88111b37dc7f57f1133c1fd36484"> 1121</a></span><span class="comment"></span>    std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a297a88111b37dc7f57f1133c1fd36484">d_bQuadValuesAllAtoms</a>;</div>
+<div class="line"><a id="l01122" name="l01122"></a><span class="lineno"> 1122</span><span class="comment"></span> </div>
+<div class="line"><a id="l01123" name="l01123"></a><span class="lineno"> 1123</span><span class="comment">    /// non-intersecting smeared charge gradients of all atoms at quad points</span></div>
+<div class="line"><a id="l01124" name="l01124"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aef610773dc9874b384d1f83a04cb33b0"> 1124</a></span><span class="comment"></span>    std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aef610773dc9874b384d1f83a04cb33b0">d_gradbQuadValuesAllAtoms</a>;</div>
+<div class="line"><a id="l01125" name="l01125"></a><span class="lineno"> 1125</span><span class="comment"></span> </div>
+<div class="line"><a id="l01126" name="l01126"></a><span class="lineno"> 1126</span><span class="comment">    /// non-intersecting smeared charges atom ids of all atoms at quad points</span></div>
+<div class="line"><a id="l01127" name="l01127"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae9ca1006bcbd6e8000f25bc4c7cbc9e0"> 1127</a></span><span class="comment"></span>    std::map&lt;dealii::CellId, std::vector&lt;int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ae9ca1006bcbd6e8000f25bc4c7cbc9e0">d_bQuadAtomIdsAllAtoms</a>;</div>
+<div class="line"><a id="l01128" name="l01128"></a><span class="lineno"> 1128</span><span class="comment"></span> </div>
+<div class="line"><a id="l01129" name="l01129"></a><span class="lineno"> 1129</span><span class="comment">    /// non-intersecting smeared charges atom ids of all atoms (with image atom</span></div>
+<div class="line"><a id="l01130" name="l01130"></a><span class="lineno"> 1130</span><span class="comment">    /// ids separately accounted) at quad points</span></div>
+<div class="line"><a id="l01131" name="l01131"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae0a2c45d4c0ca616abdac0e61ad686fc"> 1131</a></span><span class="comment"></span>    std::map&lt;dealii::CellId, std::vector&lt;int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ae0a2c45d4c0ca616abdac0e61ad686fc">d_bQuadAtomIdsAllAtomsImages</a>;</div>
+<div class="line"><a id="l01132" name="l01132"></a><span class="lineno"> 1132</span><span class="comment"></span> </div>
+<div class="line"><a id="l01133" name="l01133"></a><span class="lineno"> 1133</span><span class="comment">    /// map of cell and non-trivial global atom ids (no images) for smeared</span></div>
+<div class="line"><a id="l01134" name="l01134"></a><span class="lineno"> 1134</span><span class="comment">    /// charges for each bin</span></div>
+<div class="line"><a id="l01135" name="l01135"></a><span class="lineno"> 1135</span><span class="comment"></span>    std::map&lt;dealii::CellId, std::vector&lt;unsigned int&gt;&gt;</div>
+<div class="line"><a id="l01136" name="l01136"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a22d2fb1ea7e0e3bafc59bb56e61bcc6f"> 1136</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a22d2fb1ea7e0e3bafc59bb56e61bcc6f">d_bCellNonTrivialAtomIds</a>;</div>
+<div class="line"><a id="l01137" name="l01137"></a><span class="lineno"> 1137</span><span class="comment"></span> </div>
+<div class="line"><a id="l01138" name="l01138"></a><span class="lineno"> 1138</span><span class="comment">    /// map of cell and non-trivial global atom ids (no images) for smeared</span></div>
+<div class="line"><a id="l01139" name="l01139"></a><span class="lineno"> 1139</span><span class="comment">    /// charge for each bin</span></div>
+<div class="line"><a id="l01140" name="l01140"></a><span class="lineno"> 1140</span><span class="comment"></span>    std::vector&lt;std::map&lt;dealii::CellId, std::vector&lt;unsigned int&gt;&gt;&gt;</div>
+<div class="line"><a id="l01141" name="l01141"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#af69baadfb432ba5cece287bf80f80786"> 1141</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#af69baadfb432ba5cece287bf80f80786">d_bCellNonTrivialAtomIdsBins</a>;</div>
+<div class="line"><a id="l01142" name="l01142"></a><span class="lineno"> 1142</span><span class="comment"></span> </div>
+<div class="line"><a id="l01143" name="l01143"></a><span class="lineno"> 1143</span><span class="comment">    /// map of cell and non-trivial global atom and image ids for smeared</span></div>
+<div class="line"><a id="l01144" name="l01144"></a><span class="lineno"> 1144</span><span class="comment">    /// charges for each bin</span></div>
+<div class="line"><a id="l01145" name="l01145"></a><span class="lineno"> 1145</span><span class="comment"></span>    std::map&lt;dealii::CellId, std::vector&lt;unsigned int&gt;&gt;</div>
+<div class="line"><a id="l01146" name="l01146"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a073e00e92d193c605d6a74c5babd53b5"> 1146</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a073e00e92d193c605d6a74c5babd53b5">d_bCellNonTrivialAtomImageIds</a>;</div>
+<div class="line"><a id="l01147" name="l01147"></a><span class="lineno"> 1147</span><span class="comment"></span> </div>
+<div class="line"><a id="l01148" name="l01148"></a><span class="lineno"> 1148</span><span class="comment">    /// map of cell and non-trivial global atom and image ids for smeared charge</span></div>
+<div class="line"><a id="l01149" name="l01149"></a><span class="lineno"> 1149</span><span class="comment">    /// for each bin</span></div>
+<div class="line"><a id="l01150" name="l01150"></a><span class="lineno"> 1150</span><span class="comment"></span>    std::vector&lt;std::map&lt;dealii::CellId, std::vector&lt;unsigned int&gt;&gt;&gt;</div>
+<div class="line"><a id="l01151" name="l01151"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a62dfb08531a645cbbd6a5c3e4c79731d"> 1151</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a62dfb08531a645cbbd6a5c3e4c79731d">d_bCellNonTrivialAtomImageIdsBins</a>;</div>
+<div class="line"><a id="l01152" name="l01152"></a><span class="lineno"> 1152</span><span class="comment"></span> </div>
+<div class="line"><a id="l01153" name="l01153"></a><span class="lineno"> 1153</span><span class="comment">    /// minimum smeared charge width</span></div>
+<div class="line"><a id="l01154" name="l01154"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a98eaf644db48bb34b7897affbcd7e51f"> 1154</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a98eaf644db48bb34b7897affbcd7e51f">d_smearedChargeWidthMin</a> = 0.4;</div>
+<div class="line"><a id="l01155" name="l01155"></a><span class="lineno"> 1155</span> </div>
+<div class="line"><a id="l01156" name="l01156"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a62829693307a8f5f028a3f70fc52d6ba"> 1156</a></span>    std::vector&lt;orbital&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a62829693307a8f5f028a3f70fc52d6ba">waveFunctionsVector</a>;</div>
+<div class="line"><a id="l01157" name="l01157"></a><span class="lineno"> 1157</span>    std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l01158" name="l01158"></a><span class="lineno"> 1158</span>             std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l01159" name="l01159"></a><span class="lineno"> 1159</span>                      std::map&lt;unsigned int, alglib::spline1dinterpolant&gt;&gt;&gt;</div>
+<div class="line"><a id="l01160" name="l01160"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aea2892e87aee873c511a8b20e573644a"> 1160</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aea2892e87aee873c511a8b20e573644a">radValues</a>;</div>
+<div class="line"><a id="l01161" name="l01161"></a><span class="lineno"> 1161</span>    std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l01162" name="l01162"></a><span class="lineno"> 1162</span>             std::map&lt;unsigned int, std::map&lt;unsigned int, double&gt;&gt;&gt;</div>
+<div class="line"><a id="l01163" name="l01163"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac735e02b3795d32f1eace4ed332dff19"> 1163</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ac735e02b3795d32f1eace4ed332dff19">outerValues</a>;</div>
+<div class="line"><a id="l01164" name="l01164"></a><span class="lineno"> 1164</span><span class="comment"></span> </div>
+<div class="line"><a id="l01165" name="l01165"></a><span class="lineno"> 1165</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01166" name="l01166"></a><span class="lineno"> 1166</span><span class="comment">     * meshGenerator based object</span></div>
+<div class="line"><a id="l01167" name="l01167"></a><span class="lineno"> 1167</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01168" name="l01168"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a73b1c25a6e797dc0fc735c2fa91c7780"> 1168</a></span>    <a class="code hl_class" href="classdftfe_1_1triangulation_manager.html">triangulationManager</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a73b1c25a6e797dc0fc735c2fa91c7780">d_mesh</a>;</div>
+<div class="line"><a id="l01169" name="l01169"></a><span class="lineno"> 1169</span> </div>
+<div class="line"><a id="l01170" name="l01170"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6ee1f69b7f3e8aa41019ee1a384e4012"> 1170</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a6ee1f69b7f3e8aa41019ee1a384e4012">d_autoMeshMaxJacobianRatio</a>;</div>
+<div class="line"><a id="l01171" name="l01171"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae004efa3ef575a475cbe15f405039244"> 1171</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ae004efa3ef575a475cbe15f405039244">d_autoMesh</a>;</div>
+<div class="line"><a id="l01172" name="l01172"></a><span class="lineno"> 1172</span> </div>
+<div class="line"><a id="l01173" name="l01173"></a><span class="lineno"> 1173</span><span class="comment"></span> </div>
+<div class="line"><a id="l01174" name="l01174"></a><span class="lineno"> 1174</span><span class="comment">    /// affine transformation object</span></div>
+<div class="line"><a id="l01175" name="l01175"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#abb3f57468b2002ab62deb0fcc7914f01"> 1175</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1mesh_movement_affine_transform.html">meshMovementAffineTransform</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#abb3f57468b2002ab62deb0fcc7914f01">d_affineTransformMesh</a>;</div>
+<div class="line"><a id="l01176" name="l01176"></a><span class="lineno"> 1176</span><span class="comment"></span> </div>
+<div class="line"><a id="l01177" name="l01177"></a><span class="lineno"> 1177</span><span class="comment">    /// meshMovementGaussianClass object</span></div>
+<div class="line"><a id="l01178" name="l01178"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab6a9731bb5024d791410a53a9fa0c8a1"> 1178</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1mesh_movement_gaussian_class.html">meshMovementGaussianClass</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ab6a9731bb5024d791410a53a9fa0c8a1">d_gaussianMovePar</a>;</div>
+<div class="line"><a id="l01179" name="l01179"></a><span class="lineno"> 1179</span> </div>
+<div class="line"><a id="l01180" name="l01180"></a><span class="lineno"> 1180</span>    std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt;</div>
+<div class="line"><a id="l01181" name="l01181"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad2a9784d708c2272e76216545465bb47"> 1181</a></span>                                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad2a9784d708c2272e76216545465bb47">d_gaussianMovementAtomsNetDisplacements</a>;</div>
+<div class="line"><a id="l01182" name="l01182"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#acc7f901acaf877a9c62ba9014def0dd4"> 1182</a></span>    std::vector&lt;dealii::Point&lt;3&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#acc7f901acaf877a9c62ba9014def0dd4">d_controlPointLocationsCurrentMove</a>;</div>
+<div class="line"><a id="l01183" name="l01183"></a><span class="lineno"> 1183</span><span class="comment"></span> </div>
+<div class="line"><a id="l01184" name="l01184"></a><span class="lineno"> 1184</span><span class="comment">    /// volume of the domain</span></div>
+<div class="line"><a id="l01185" name="l01185"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8a6bd750b6fb1081ac21fd53dd85d2f6"> 1185</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8a6bd750b6fb1081ac21fd53dd85d2f6">d_domainVolume</a>;</div>
+<div class="line"><a id="l01186" name="l01186"></a><span class="lineno"> 1186</span><span class="comment"></span> </div>
+<div class="line"><a id="l01187" name="l01187"></a><span class="lineno"> 1187</span><span class="comment">    /// init wfc trunctation radius</span></div>
+<div class="line"><a id="l01188" name="l01188"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3a3c6423dbb6a95d239efe7067badf3a"> 1188</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a3a3c6423dbb6a95d239efe7067badf3a">d_wfcInitTruncation</a> = 5.0;</div>
+<div class="line"><a id="l01189" name="l01189"></a><span class="lineno"> 1189</span><span class="comment"></span> </div>
+<div class="line"><a id="l01190" name="l01190"></a><span class="lineno"> 1190</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01191" name="l01191"></a><span class="lineno"> 1191</span><span class="comment">     * dealii based FE data structres</span></div>
+<div class="line"><a id="l01192" name="l01192"></a><span class="lineno"> 1192</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01193" name="l01193"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#af1612ad0f3be5f09edd19c311d77617e"> 1193</a></span>    dealii::FESystem&lt;3&gt;   <a class="code hl_variable" href="classdftfe_1_1dft_class.html#af1612ad0f3be5f09edd19c311d77617e">FE</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a3e52c6ffc2d315bb8fcad461582f55f4">FEEigen</a>;</div>
+<div class="line"><a id="l01194" name="l01194"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a1f4ae428cb463619caae47fd399ae08e"> 1194</a></span>    dealii::DoFHandler&lt;3&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a53d8f166d0fe89d975a2282c40cab43f">dofHandler</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aff4daedf36758aef9b149c0a6c66c311">dofHandlerEigen</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a1f4ae428cb463619caae47fd399ae08e">d_dofHandlerPRefined</a>,</div>
+<div class="line"><a id="l01195" name="l01195"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a192ff7961c8d1fd7584e59fc6b42a15e"> 1195</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a192ff7961c8d1fd7584e59fc6b42a15e">d_dofHandlerRhoNodal</a>;</div>
+<div class="line"><a id="l01196" name="l01196"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a29723cf9a806a4862ecc56920903c398"> 1196</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a29723cf9a806a4862ecc56920903c398">d_eigenDofHandlerIndex</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a031a845678da650a5f0ce2b9afabe7e4">d_phiExtDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l01197" name="l01197"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a671c2ba43181ee6d84be5befe38d5fac"> 1197</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a671c2ba43181ee6d84be5befe38d5fac">d_forceDofHandlerIndex</a>;</div>
+<div class="line"><a id="l01198" name="l01198"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a09d1bcd50e2de914f0a5eb45f937f0a2"> 1198</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a09d1bcd50e2de914f0a5eb45f937f0a2">d_densityDofHandlerIndex</a>;</div>
+<div class="line"><a id="l01199" name="l01199"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a323b1438955ebeadf981e793e638af94"> 1199</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a323b1438955ebeadf981e793e638af94">d_densityDofHandlerIndexElectro</a>;</div>
+<div class="line"><a id="l01200" name="l01200"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a89d149242d903880a0cb8e85df0137be"> 1200</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a89d149242d903880a0cb8e85df0137be">d_nonPeriodicDensityDofHandlerIndexElectro</a>;</div>
+<div class="line"><a id="l01201" name="l01201"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a58d4674b2a65adeabaf9ddcb7686ec9e"> 1201</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a58d4674b2a65adeabaf9ddcb7686ec9e">d_baseDofHandlerIndexElectro</a>;</div>
+<div class="line"><a id="l01202" name="l01202"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac0453761dd1b5b2d060f3dee33612659"> 1202</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ac0453761dd1b5b2d060f3dee33612659">d_forceDofHandlerIndexElectro</a>;</div>
+<div class="line"><a id="l01203" name="l01203"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a427a6f75c8d02a93e2b3e75ede67f534"> 1203</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a427a6f75c8d02a93e2b3e75ede67f534">d_smearedChargeQuadratureIdElectro</a>;</div>
+<div class="line"><a id="l01204" name="l01204"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab729b8950cb8b0bd2f6483fe4ccfa7a9"> 1204</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ab729b8950cb8b0bd2f6483fe4ccfa7a9">d_nlpspQuadratureId</a>;</div>
+<div class="line"><a id="l01205" name="l01205"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab24ca6c5c00e03dfbf48ffdcdfe82180"> 1205</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ab24ca6c5c00e03dfbf48ffdcdfe82180">d_lpspQuadratureId</a>;</div>
+<div class="line"><a id="l01206" name="l01206"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a336ba8b2f95384b8bd0d68693dc27bd7"> 1206</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a336ba8b2f95384b8bd0d68693dc27bd7">d_feOrderPlusOneQuadratureId</a>;</div>
+<div class="line"><a id="l01207" name="l01207"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#accb4a3bca89d442e1b58230e87b075ad"> 1207</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#accb4a3bca89d442e1b58230e87b075ad">d_lpspQuadratureIdElectro</a>;</div>
+<div class="line"><a id="l01208" name="l01208"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#af6e9eb7392e7f564fa7fcfadf8a7460d"> 1208</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#af6e9eb7392e7f564fa7fcfadf8a7460d">d_gllQuadratureId</a>;</div>
+<div class="line"><a id="l01209" name="l01209"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a961dbed4f99c690dbb39351e57aacd8c"> 1209</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a961dbed4f99c690dbb39351e57aacd8c">d_phiTotDofHandlerIndexElectro</a>;</div>
+<div class="line"><a id="l01210" name="l01210"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a1cfc05a8e84d96f4536f346b875afc24"> 1210</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a1cfc05a8e84d96f4536f346b875afc24">d_phiPrimeDofHandlerIndexElectro</a>;</div>
+<div class="line"><a id="l01211" name="l01211"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a0918c9f98173741b9fa8d774ca7ff0e9"> 1211</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a0918c9f98173741b9fa8d774ca7ff0e9">d_phiTotAXQuadratureIdElectro</a>;</div>
+<div class="line"><a id="l01212" name="l01212"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae6772f3b8e1aab08b3ee0aaac1b5b0d8"> 1212</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ae6772f3b8e1aab08b3ee0aaac1b5b0d8">d_helmholtzDofHandlerIndexElectro</a>;</div>
+<div class="line"><a id="l01213" name="l01213"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae6c13f8b6820e72ffa664d1c9397791b"> 1213</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ae6c13f8b6820e72ffa664d1c9397791b">d_binsStartDofHandlerIndexElectro</a>;</div>
+<div class="line"><a id="l01214" name="l01214"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9e28c13c4c9e471e75d1d3b63f11bd14"> 1214</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a9e28c13c4c9e471e75d1d3b63f11bd14">d_densityQuadratureId</a>;</div>
+<div class="line"><a id="l01215" name="l01215"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a29fc28f17f2827f1bed79c6e12240e40"> 1215</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a29fc28f17f2827f1bed79c6e12240e40">d_densityQuadratureIdElectro</a>;</div>
+<div class="line"><a id="l01216" name="l01216"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aff6000c0ae43ca8326bc61e71262ad82"> 1216</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aff6000c0ae43ca8326bc61e71262ad82">d_sparsityPatternQuadratureId</a>;</div>
+<div class="line"><a id="l01217" name="l01217"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4c5cd9560f1b4c6df0acfa99f69be7ed"> 1217</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a4c5cd9560f1b4c6df0acfa99f69be7ed">d_nOMPThreads</a>;</div>
+<div class="line"><a id="l01218" name="l01218"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a60d5498d60241935f07a89b124713d4c"> 1218</a></span>    dealii::MatrixFree&lt;3, double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ab1493ef3ad972c851654a8ef640c73f8">matrix_free_data</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a60d5498d60241935f07a89b124713d4c">d_matrixFreeDataPRefined</a>;</div>
+<div class="line"><a id="l01219" name="l01219"></a><span class="lineno"> 1219</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l01220" name="l01220"></a><span class="lineno"> 1220</span>      <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l01221" name="l01221"></a><span class="lineno"> 1221</span>                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>,</div>
+<div class="line"><a id="l01222" name="l01222"></a><span class="lineno"> 1222</span>                                      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;&gt;</div>
+<div class="line"><a id="l01223" name="l01223"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#afd04ff21f10629adaafeb29024498f73"> 1223</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#afd04ff21f10629adaafeb29024498f73">d_basisOperationsPtrHost</a>;</div>
+<div class="line"><a id="l01224" name="l01224"></a><span class="lineno"> 1224</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l01225" name="l01225"></a><span class="lineno"> 1225</span>      dftfe::basis::</div>
+<div class="line"><a id="l01226" name="l01226"></a><span class="lineno"> 1226</span>        FEBasisOperations&lt;double, double, dftfe::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l01227" name="l01227"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a89749566d78c3fb046b4eb04be544fb8"> 1227</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a89749566d78c3fb046b4eb04be544fb8">d_basisOperationsPtrElectroHost</a>;</div>
+<div class="line"><a id="l01228" name="l01228"></a><span class="lineno"> 1228</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l01229" name="l01229"></a><span class="lineno"> 1229</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l01230" name="l01230"></a><span class="lineno"> 1230</span>      <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l01231" name="l01231"></a><span class="lineno"> 1231</span>                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>,</div>
+<div class="line"><a id="l01232" name="l01232"></a><span class="lineno"> 1232</span>                                      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;&gt;</div>
+<div class="line"><a id="l01233" name="l01233"></a><span class="lineno"> 1233</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_basisOperationsPtrDevice</a>;</div>
+<div class="line"><a id="l01234" name="l01234"></a><span class="lineno"> 1234</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l01235" name="l01235"></a><span class="lineno"> 1235</span>      dftfe::basis::</div>
+<div class="line"><a id="l01236" name="l01236"></a><span class="lineno"> 1236</span>        FEBasisOperations&lt;double, double, dftfe::utils::MemorySpace::DEVICE&gt;&gt;</div>
+<div class="line"><a id="l01237" name="l01237"></a><span class="lineno"> 1237</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_basisOperationsPtrElectroDevice</a>;</div>
+<div class="line"><a id="l01238" name="l01238"></a><span class="lineno"> 1238</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01239" name="l01239"></a><span class="lineno"> 1239</span> </div>
+<div class="line"><a id="l01240" name="l01240"></a><span class="lineno"> 1240</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l01241" name="l01241"></a><span class="lineno"> 1241</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l01242" name="l01242"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa3e7913988992c27bf416c374cc48741"> 1242</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aa3e7913988992c27bf416c374cc48741">d_BLASWrapperPtrHost</a>;</div>
+<div class="line"><a id="l01243" name="l01243"></a><span class="lineno"> 1243</span> </div>
+<div class="line"><a id="l01244" name="l01244"></a><span class="lineno"> 1244</span>    std::shared_ptr&lt;dftfe::oncvClass&lt;dataTypes::number, memorySpace&gt;&gt;</div>
+<div class="line"><a id="l01245" name="l01245"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6fb0a53f5e3a611766046f411ed0cd2a"> 1245</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a6fb0a53f5e3a611766046f411ed0cd2a">d_oncvClassPtr</a>;</div>
+<div class="line"><a id="l01246" name="l01246"></a><span class="lineno"> 1246</span> </div>
+<div class="line"><a id="l01247" name="l01247"></a><span class="lineno"> 1247</span> </div>
+<div class="line"><a id="l01248" name="l01248"></a><span class="lineno"> 1248</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l01249" name="l01249"></a><span class="lineno"> 1249</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l01250" name="l01250"></a><span class="lineno"> 1250</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l01251" name="l01251"></a><span class="lineno"> 1251</span><span class="preprocessor">#else</span></div>
+<div class="line"><a id="l01252" name="l01252"></a><span class="lineno"> 1252</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l01253" name="l01253"></a><span class="lineno"> 1253</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01254" name="l01254"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a56c13e9b2b5e26114983ab88974bd7b9"> 1254</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a56c13e9b2b5e26114983ab88974bd7b9">d_BLASWrapperPtr</a>;</div>
+<div class="line"><a id="l01255" name="l01255"></a><span class="lineno"> 1255</span> </div>
+<div class="line"><a id="l01256" name="l01256"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8067d6ad6d2361a917c0cb84dd713d66"> 1256</a></span>    std::map&lt;dealii::types::global_dof_index, dealii::Point&lt;3&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8067d6ad6d2361a917c0cb84dd713d66">d_supportPoints</a>,</div>
+<div class="line"><a id="l01257" name="l01257"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a740408eef9713e864efff14d604b3128"> 1257</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a5267dfc9b5ad12c014273ebf42e5c340">d_supportPointsPRefined</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a740408eef9713e864efff14d604b3128">d_supportPointsEigen</a>;</div>
+<div class="line"><a id="l01258" name="l01258"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a49af6efaf0323a028fd871e36aafd06f"> 1258</a></span>    std::vector&lt;const dealii::AffineConstraints&lt;double&gt; *&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a49af6efaf0323a028fd871e36aafd06f">d_constraintsVector</a>;</div>
+<div class="line"><a id="l01259" name="l01259"></a><span class="lineno"> 1259</span>    std::vector&lt;const dealii::AffineConstraints&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l01260" name="l01260"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4e9719a5f9e5e0d51969451bc34e5c09"> 1260</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a4e9719a5f9e5e0d51969451bc34e5c09">d_constraintsVectorElectro</a>;</div>
+<div class="line"><a id="l01261" name="l01261"></a><span class="lineno"> 1261</span><span class="comment"></span> </div>
+<div class="line"><a id="l01262" name="l01262"></a><span class="lineno"> 1262</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01263" name="l01263"></a><span class="lineno"> 1263</span><span class="comment">     * parallel objects</span></div>
+<div class="line"><a id="l01264" name="l01264"></a><span class="lineno"> 1264</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01265" name="l01265"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a166aa5ba1e66fa8980c615bd4574c459"> 1265</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a166aa5ba1e66fa8980c615bd4574c459">mpi_communicator</a>;</div>
+<div class="line"><a id="l01266" name="l01266"></a><span class="lineno"> 1266</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l01267" name="l01267"></a><span class="lineno"> 1267</span>    utils::DeviceCCLWrapper *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_devicecclMpiCommDomainPtr</a>;</div>
+<div class="line"><a id="l01268" name="l01268"></a><span class="lineno"> 1268</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01269" name="l01269"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a09b07547e0eaee1c1342f02842bc3ca7"> 1269</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>     <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a09b07547e0eaee1c1342f02842bc3ca7">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l01270" name="l01270"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a63fdb43bc8fe5eaf8dccbf8cf753e0aa"> 1270</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>     <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a63fdb43bc8fe5eaf8dccbf8cf753e0aa">interpoolcomm</a>;</div>
+<div class="line"><a id="l01271" name="l01271"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a2d5b00efea0c1b9c8d46f5e8e242ab33"> 1271</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>     <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a2d5b00efea0c1b9c8d46f5e8e242ab33">interBandGroupComm</a>;</div>
+<div class="line"><a id="l01272" name="l01272"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a5d9ce6c007ae91bb3b4426e8afba0b13"> 1272</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a5d9ce6c007ae91bb3b4426e8afba0b13">n_mpi_processes</a>;</div>
+<div class="line"><a id="l01273" name="l01273"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae96dd08c6eb726f53ed6a7d58e9125be"> 1273</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ae96dd08c6eb726f53ed6a7d58e9125be">this_mpi_process</a>;</div>
+<div class="line"><a id="l01274" name="l01274"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a183cb2f48d86dacf52f0ed138d9adf33"> 1274</a></span>    dealii::IndexSet   <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a183cb2f48d86dacf52f0ed138d9adf33">locally_owned_dofs</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a21703693bb727fb5cc30d936686c286b">locally_owned_dofsEigen</a>;</div>
+<div class="line"><a id="l01275" name="l01275"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae43a01811776419d36056b4532045342"> 1275</a></span>    dealii::IndexSet   <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ae43a01811776419d36056b4532045342">locally_relevant_dofs</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ae43955efb442c0e0402047876577cad7">locally_relevant_dofsEigen</a>,</div>
+<div class="line"><a id="l01276" name="l01276"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a97bd50af5677776dbba2b3f8bd098bd0"> 1276</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a97bd50af5677776dbba2b3f8bd098bd0">d_locallyRelevantDofsPRefined</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8b70a2acac6e535661ee2e9e47e7430b">d_locallyRelevantDofsRhoNodal</a>;</div>
+<div class="line"><a id="l01277" name="l01277"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a2d5ef77490be916085f36fc10c1f36ab"> 1277</a></span>    std::vector&lt;dealii::types::global_dof_index&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a2d5ef77490be916085f36fc10c1f36ab">local_dof_indicesReal</a>,</div>
+<div class="line"><a id="l01278" name="l01278"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a152778073e37c6ded6948149a2dd56c3"> 1278</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a152778073e37c6ded6948149a2dd56c3">local_dof_indicesImag</a>;</div>
+<div class="line"><a id="l01279" name="l01279"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad81ed2be9a6d53368eba41c3ca4767d9"> 1279</a></span>    std::vector&lt;dealii::types::global_dof_index&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad81ed2be9a6d53368eba41c3ca4767d9">localProc_dof_indicesReal</a>,</div>
+<div class="line"><a id="l01280" name="l01280"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6d32d56a35a26d23b1c7af04f76cc174"> 1280</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a6d32d56a35a26d23b1c7af04f76cc174">localProc_dof_indicesImag</a>;</div>
+<div class="line"><a id="l01281" name="l01281"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4cfdaee6d74f12a7c401efdd99e46680"> 1281</a></span>    std::vector&lt;bool&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a4cfdaee6d74f12a7c401efdd99e46680">selectedDofsHanging</a>;</div>
+<div class="line"><a id="l01282" name="l01282"></a><span class="lineno"> 1282</span> </div>
+<div class="line"><a id="l01283" name="l01283"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad91780dc421439e559d181043163c3dc"> 1283</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceClass&lt;FEOrder, FEOrderElectro, memorySpace&gt;</a> *   <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad91780dc421439e559d181043163c3dc">forcePtr</a>;</div>
+<div class="line"><a id="l01284" name="l01284"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a39be18d50506c560491d09d8be7ce7fc"> 1284</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">symmetryClass&lt;FEOrder, FEOrderElectro, memorySpace&gt;</a> *<a class="code hl_variable" href="classdftfe_1_1dft_class.html#a39be18d50506c560491d09d8be7ce7fc">symmetryPtr</a>;</div>
+<div class="line"><a id="l01285" name="l01285"></a><span class="lineno"> 1285</span> </div>
+<div class="line"><a id="l01286" name="l01286"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#abdb9e503d2e158fc88ec518110bd0647"> 1286</a></span>    <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> *<a class="code hl_variable" href="classdftfe_1_1dft_class.html#abdb9e503d2e158fc88ec518110bd0647">d_elpaScala</a>;</div>
+<div class="line"><a id="l01287" name="l01287"></a><span class="lineno"> 1287</span> </div>
+<div class="line"><a id="l01288" name="l01288"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a28053790675dbee2b5d38f952303c733"> 1288</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">poissonSolverProblem&lt;FEOrder, FEOrderElectro&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a28053790675dbee2b5d38f952303c733">d_phiTotalSolverProblem</a>;</div>
+<div class="line"><a id="l01289" name="l01289"></a><span class="lineno"> 1289</span> </div>
+<div class="line"><a id="l01290" name="l01290"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9eed5666c24babd2ddbbc22f2d0ddf91"> 1290</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">poissonSolverProblem&lt;FEOrder, FEOrderElectro&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a9eed5666c24babd2ddbbc22f2d0ddf91">d_phiPrimeSolverProblem</a>;</div>
+<div class="line"><a id="l01291" name="l01291"></a><span class="lineno"> 1291</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l01292" name="l01292"></a><span class="lineno"> 1292</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">poissonSolverProblemDevice&lt;FEOrder, FEOrderElectro&gt;</a></div>
+<div class="line"><a id="l01293" name="l01293"></a><span class="lineno"> 1293</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_phiTotalSolverProblemDevice</a>;</div>
+<div class="line"><a id="l01294" name="l01294"></a><span class="lineno"> 1294</span> </div>
+<div class="line"><a id="l01295" name="l01295"></a><span class="lineno"> 1295</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">poissonSolverProblemDevice&lt;FEOrder, FEOrderElectro&gt;</a></div>
+<div class="line"><a id="l01296" name="l01296"></a><span class="lineno"> 1296</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_phiPrimeSolverProblemDevice</a>;</div>
+<div class="line"><a id="l01297" name="l01297"></a><span class="lineno"> 1297</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01298" name="l01298"></a><span class="lineno"> 1298</span> </div>
+<div class="line"><a id="l01299" name="l01299"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa0f56e5a21608c436818c0a180af4e51"> 1299</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aa0f56e5a21608c436818c0a180af4e51">d_kohnShamDFTOperatorsInitialized</a>;</div>
+<div class="line"><a id="l01300" name="l01300"></a><span class="lineno"> 1300</span> </div>
+<div class="line"><a id="l01301" name="l01301"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9d98e71aed72faef7a00b3104d8f4efe"> 1301</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KohnShamHamiltonianOperator&lt;memorySpace&gt;</a> *<a class="code hl_variable" href="classdftfe_1_1dft_class.html#a9d98e71aed72faef7a00b3104d8f4efe">d_kohnShamDFTOperatorPtr</a>;</div>
+<div class="line"><a id="l01302" name="l01302"></a><span class="lineno"> 1302</span> </div>
+<div class="line"><a id="l01303" name="l01303"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a016462ce2e630846af5d59adeb237af9"> 1303</a></span>    <span class="keyword">const</span> std::string <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a016462ce2e630846af5d59adeb237af9">d_dftfeScratchFolderName</a>;</div>
+<div class="line"><a id="l01304" name="l01304"></a><span class="lineno"> 1304</span><span class="comment"></span> </div>
+<div class="line"><a id="l01305" name="l01305"></a><span class="lineno"> 1305</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01306" name="l01306"></a><span class="lineno"> 1306</span><span class="comment">     * chebyshev subspace iteration solver objects</span></div>
+<div class="line"><a id="l01307" name="l01307"></a><span class="lineno"> 1307</span><span class="comment">     *</span></div>
+<div class="line"><a id="l01308" name="l01308"></a><span class="lineno"> 1308</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01309" name="l01309"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a7e2a952bd59645e0c75c99d31e388a3e"> 1309</a></span>    <a class="code hl_class" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a7e2a952bd59645e0c75c99d31e388a3e">d_subspaceIterationSolver</a>;</div>
+<div class="line"><a id="l01310" name="l01310"></a><span class="lineno"> 1310</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l01311" name="l01311"></a><span class="lineno"> 1311</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">chebyshevOrthogonalizedSubspaceIterationSolverDevice</a></div>
+<div class="line"><a id="l01312" name="l01312"></a><span class="lineno"> 1312</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_subspaceIterationSolverDevice</a>;</div>
+<div class="line"><a id="l01313" name="l01313"></a><span class="lineno"> 1313</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01314" name="l01314"></a><span class="lineno"> 1314</span><span class="comment"></span> </div>
+<div class="line"><a id="l01315" name="l01315"></a><span class="lineno"> 1315</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01316" name="l01316"></a><span class="lineno"> 1316</span><span class="comment">     * constraint Matrices</span></div>
+<div class="line"><a id="l01317" name="l01317"></a><span class="lineno"> 1317</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01318" name="l01318"></a><span class="lineno"> 1318</span><span class="comment"></span> </div>
+<div class="line"><a id="l01319" name="l01319"></a><span class="lineno"> 1319</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01320" name="l01320"></a><span class="lineno"> 1320</span><span class="comment">     *object which is used to store dealii constraint matrix information</span></div>
+<div class="line"><a id="l01321" name="l01321"></a><span class="lineno"> 1321</span><span class="comment">     *using STL vectors. The relevant dealii constraint matrix</span></div>
+<div class="line"><a id="l01322" name="l01322"></a><span class="lineno"> 1322</span><span class="comment">     *has hanging node constraints and periodic constraints(for periodic</span></div>
+<div class="line"><a id="l01323" name="l01323"></a><span class="lineno"> 1323</span><span class="comment">     *problems) used in eigen solve</span></div>
+<div class="line"><a id="l01324" name="l01324"></a><span class="lineno"> 1324</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01325" name="l01325"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a94ce80933fe52a291dbef96e3389c5d7"> 1325</a></span>    <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a94ce80933fe52a291dbef96e3389c5d7">constraintsNoneEigenDataInfo</a>;</div>
+<div class="line"><a id="l01326" name="l01326"></a><span class="lineno"> 1326</span> </div>
+<div class="line"><a id="l01327" name="l01327"></a><span class="lineno"> 1327</span><span class="comment"></span> </div>
+<div class="line"><a id="l01328" name="l01328"></a><span class="lineno"> 1328</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01329" name="l01329"></a><span class="lineno"> 1329</span><span class="comment">     *object which is used to store dealii constraint matrix information</span></div>
+<div class="line"><a id="l01330" name="l01330"></a><span class="lineno"> 1330</span><span class="comment">     *using STL vectors. The relevant dealii constraint matrix</span></div>
+<div class="line"><a id="l01331" name="l01331"></a><span class="lineno"> 1331</span><span class="comment">     *has hanging node constraints used in Poisson problem solution</span></div>
+<div class="line"><a id="l01332" name="l01332"></a><span class="lineno"> 1332</span><span class="comment">     *</span></div>
+<div class="line"><a id="l01333" name="l01333"></a><span class="lineno"> 1333</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01334" name="l01334"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4a213ffbb8e0501e4a9f01bdaaefa53a"> 1334</a></span>    <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a4a213ffbb8e0501e4a9f01bdaaefa53a">constraintsNoneDataInfo</a>;</div>
+<div class="line"><a id="l01335" name="l01335"></a><span class="lineno"> 1335</span> </div>
+<div class="line"><a id="l01336" name="l01336"></a><span class="lineno"> 1336</span> </div>
+<div class="line"><a id="l01337" name="l01337"></a><span class="lineno"> 1337</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l01338" name="l01338"></a><span class="lineno"> 1338</span>    dftUtils::constraintMatrixInfoDevice <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_constraintsNoneDataInfoDevice</a>;</div>
+<div class="line"><a id="l01339" name="l01339"></a><span class="lineno"> 1339</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01340" name="l01340"></a><span class="lineno"> 1340</span> </div>
+<div class="line"><a id="l01341" name="l01341"></a><span class="lineno"> 1341</span> </div>
+<div class="line"><a id="l01342" name="l01342"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a1d4ec246a66791e27ec3bab4a12d9da9"> 1342</a></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a1d4ec246a66791e27ec3bab4a12d9da9">constraintsNone</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#acedd131117e8c7213468b9bed2b5fd78">constraintsNoneEigen</a>,</div>
+<div class="line"><a id="l01343" name="l01343"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab680212c1d8ada40434d71592215ba11"> 1343</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ab680212c1d8ada40434d71592215ba11">d_noConstraints</a>;</div>
+<div class="line"><a id="l01344" name="l01344"></a><span class="lineno"> 1344</span> </div>
+<div class="line"><a id="l01345" name="l01345"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aba14985a955c13b4e037c6765680b439"> 1345</a></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aba14985a955c13b4e037c6765680b439">d_constraintsForTotalPotentialElectro</a>;</div>
+<div class="line"><a id="l01346" name="l01346"></a><span class="lineno"> 1346</span> </div>
+<div class="line"><a id="l01347" name="l01347"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a77fc8729fd1812e5289464f2bda83230"> 1347</a></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a77fc8729fd1812e5289464f2bda83230">d_constraintsForPhiPrimeElectro</a>;</div>
+<div class="line"><a id="l01348" name="l01348"></a><span class="lineno"> 1348</span> </div>
+<div class="line"><a id="l01349" name="l01349"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aad3b062bc631436b6f970b66fb0f0eaf"> 1349</a></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aad3b062bc631436b6f970b66fb0f0eaf">d_constraintsForHelmholtzRhoNodal</a>;</div>
+<div class="line"><a id="l01350" name="l01350"></a><span class="lineno"> 1350</span> </div>
+<div class="line"><a id="l01351" name="l01351"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a7443ba6defd3eb6ff9a0b9897dfc1371"> 1351</a></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a7443ba6defd3eb6ff9a0b9897dfc1371">d_constraintsPRefined</a>;</div>
+<div class="line"><a id="l01352" name="l01352"></a><span class="lineno"> 1352</span> </div>
+<div class="line"><a id="l01353" name="l01353"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9156607b55d1ed375f83458c3a08fbc5"> 1353</a></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a9156607b55d1ed375f83458c3a08fbc5">d_constraintsPRefinedOnlyHanging</a>;</div>
+<div class="line"><a id="l01354" name="l01354"></a><span class="lineno"> 1354</span> </div>
+<div class="line"><a id="l01355" name="l01355"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a339bb1bd4fb4bf3a1cdb257705d0685a"> 1355</a></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a339bb1bd4fb4bf3a1cdb257705d0685a">d_constraintsRhoNodal</a>;</div>
+<div class="line"><a id="l01356" name="l01356"></a><span class="lineno"> 1356</span> </div>
+<div class="line"><a id="l01357" name="l01357"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9ba8f665db9cdde48f0d7768b5863583"> 1357</a></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a9ba8f665db9cdde48f0d7768b5863583">d_constraintsRhoNodalOnlyHanging</a>;</div>
+<div class="line"><a id="l01358" name="l01358"></a><span class="lineno"> 1358</span> </div>
+<div class="line"><a id="l01359" name="l01359"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa3c54e2271212b2d788dc240f6dc4dab"> 1359</a></span>    <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aa3c54e2271212b2d788dc240f6dc4dab">d_constraintsRhoNodalInfo</a>;</div>
+<div class="line"><a id="l01360" name="l01360"></a><span class="lineno"> 1360</span><span class="comment"></span> </div>
+<div class="line"><a id="l01361" name="l01361"></a><span class="lineno"> 1361</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01362" name="l01362"></a><span class="lineno"> 1362</span><span class="comment">     * data storage for Kohn-Sham wavefunctions</span></div>
+<div class="line"><a id="l01363" name="l01363"></a><span class="lineno"> 1363</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01364" name="l01364"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad190d0def7c316dda3afea1ade0c8440"> 1364</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad190d0def7c316dda3afea1ade0c8440">eigenValues</a>;</div>
+<div class="line"><a id="l01365" name="l01365"></a><span class="lineno"> 1365</span> </div>
+<div class="line"><a id="l01366" name="l01366"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a262693c667b29c4ff1a4ad86638726bf"> 1366</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a262693c667b29c4ff1a4ad86638726bf">d_densityMatDerFermiEnergy</a>;</div>
+<div class="line"><a id="l01367" name="l01367"></a><span class="lineno"> 1367</span><span class="comment"></span> </div>
+<div class="line"><a id="l01368" name="l01368"></a><span class="lineno"> 1368</span><span class="comment">    /// Spectrum split higher eigenvalues computed in Rayleigh-Ritz step</span></div>
+<div class="line"><a id="l01369" name="l01369"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a2da58a9055e355443671463aa891f564"> 1369</a></span><span class="comment"></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a2da58a9055e355443671463aa891f564">eigenValuesRRSplit</a>;</div>
+<div class="line"><a id="l01370" name="l01370"></a><span class="lineno"> 1370</span><span class="comment"></span> </div>
+<div class="line"><a id="l01371" name="l01371"></a><span class="lineno"> 1371</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01372" name="l01372"></a><span class="lineno"> 1372</span><span class="comment">     * The indexing of d_eigenVectorsFlattenedHost and</span></div>
+<div class="line"><a id="l01373" name="l01373"></a><span class="lineno"> 1373</span><span class="comment">     * d_eigenVectorsFlattenedDevice [kPoint * numSpinComponents *</span></div>
+<div class="line"><a id="l01374" name="l01374"></a><span class="lineno"> 1374</span><span class="comment">     * numLocallyOwnedNodes * numWaveFunctions + iSpin * numLocallyOwnedNodes *</span></div>
+<div class="line"><a id="l01375" name="l01375"></a><span class="lineno"> 1375</span><span class="comment">     * numWaveFunctions + iNode * numWaveFunctions + iWaveFunction]</span></div>
+<div class="line"><a id="l01376" name="l01376"></a><span class="lineno"> 1376</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01377" name="l01377"></a><span class="lineno"> 1377</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l01378" name="l01378"></a><span class="lineno"> 1378</span>                                <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;</div>
+<div class="line"><a id="l01379" name="l01379"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab7cee2e03b589e6f2f68ad64aff19cd6"> 1379</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ab7cee2e03b589e6f2f68ad64aff19cd6">d_eigenVectorsFlattenedHost</a>;</div>
+<div class="line"><a id="l01380" name="l01380"></a><span class="lineno"> 1380</span> </div>
+<div class="line"><a id="l01381" name="l01381"></a><span class="lineno"> 1381</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l01382" name="l01382"></a><span class="lineno"> 1382</span>                                <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;</div>
+<div class="line"><a id="l01383" name="l01383"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a67722b7768258d9f3d6ec27e259fcd18"> 1383</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a67722b7768258d9f3d6ec27e259fcd18">d_eigenVectorsRotFracDensityFlattenedHost</a>;</div>
+<div class="line"><a id="l01384" name="l01384"></a><span class="lineno"> 1384</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l01385" name="l01385"></a><span class="lineno"> 1385</span>                                <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;</div>
+<div class="line"><a id="l01386" name="l01386"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa3a5be71d2cdfb701bbb78356468ddd4"> 1386</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aa3a5be71d2cdfb701bbb78356468ddd4">d_eigenVectorsDensityMatrixPrimeHost</a>;</div>
+<div class="line"><a id="l01387" name="l01387"></a><span class="lineno"> 1387</span><span class="comment"></span> </div>
+<div class="line"><a id="l01388" name="l01388"></a><span class="lineno"> 1388</span><span class="comment">    /// device eigenvectors</span></div>
+<div class="line"><a id="l01389" name="l01389"></a><span class="lineno"> 1389</span><span class="comment"></span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l01390" name="l01390"></a><span class="lineno"> 1390</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l01391" name="l01391"></a><span class="lineno"> 1391</span>                                <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l01392" name="l01392"></a><span class="lineno"> 1392</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_eigenVectorsFlattenedDevice</a>;</div>
+<div class="line"><a id="l01393" name="l01393"></a><span class="lineno"> 1393</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l01394" name="l01394"></a><span class="lineno"> 1394</span>                                <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l01395" name="l01395"></a><span class="lineno"> 1395</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_eigenVectorsRotFracFlattenedDevice</a>;</div>
+<div class="line"><a id="l01396" name="l01396"></a><span class="lineno"> 1396</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l01397" name="l01397"></a><span class="lineno"> 1397</span>                                <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l01398" name="l01398"></a><span class="lineno"> 1398</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_eigenVectorsDensityMatrixPrimeFlattenedDevice</a>;</div>
+<div class="line"><a id="l01399" name="l01399"></a><span class="lineno"> 1399</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01400" name="l01400"></a><span class="lineno"> 1400</span><span class="comment"></span> </div>
+<div class="line"><a id="l01401" name="l01401"></a><span class="lineno"> 1401</span><span class="comment">    /// parallel message stream</span></div>
+<div class="line"><a id="l01402" name="l01402"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8c2ca368f54fbdbcfe16fcf2ab02d0c5"> 1402</a></span><span class="comment"></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8c2ca368f54fbdbcfe16fcf2ab02d0c5">pcout</a>;</div>
+<div class="line"><a id="l01403" name="l01403"></a><span class="lineno"> 1403</span><span class="comment"></span> </div>
+<div class="line"><a id="l01404" name="l01404"></a><span class="lineno"> 1404</span><span class="comment">    /// compute-time logger</span></div>
+<div class="line"><a id="l01405" name="l01405"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a650143a551a02c0c53ba4662a70de4c7"> 1405</a></span><span class="comment"></span>    dealii::TimerOutput <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a650143a551a02c0c53ba4662a70de4c7">computing_timer</a>;</div>
+<div class="line"><a id="l01406" name="l01406"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aba9bbb803e8872ea2620d7e7f0a4ef47"> 1406</a></span>    dealii::TimerOutput <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aba9bbb803e8872ea2620d7e7f0a4ef47">computingTimerStandard</a>;</div>
+<div class="line"><a id="l01407" name="l01407"></a><span class="lineno"> 1407</span><span class="comment"></span> </div>
+<div class="line"><a id="l01408" name="l01408"></a><span class="lineno"> 1408</span><span class="comment">    /// A plain global timer to track only the total elapsed time after every</span></div>
+<div class="line"><a id="l01409" name="l01409"></a><span class="lineno"> 1409</span><span class="comment">    /// ground-state solve</span></div>
+<div class="line"><a id="l01410" name="l01410"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8659226718bed0ecfe02036d403b2df1"> 1410</a></span><span class="comment"></span>    dealii::Timer <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8659226718bed0ecfe02036d403b2df1">d_globalTimer</a>;</div>
+<div class="line"><a id="l01411" name="l01411"></a><span class="lineno"> 1411</span> </div>
+<div class="line"><a id="l01412" name="l01412"></a><span class="lineno"> 1412</span>    <span class="comment">// dft related objects</span></div>
+<div class="line"><a id="l01413" name="l01413"></a><span class="lineno"> 1413</span>    std::vector&lt;</div>
+<div class="line"><a id="l01414" name="l01414"></a><span class="lineno"> 1414</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l01415" name="l01415"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#abdec5532c4f26792a06e1753b5787100"> 1415</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#abdec5532c4f26792a06e1753b5787100">d_densityInQuadValues</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8b42cd1e123e5743e525eedc04cd6bde">d_densityOutQuadValues</a>,</div>
+<div class="line"><a id="l01416" name="l01416"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa7b3827e6f3fe0aed010a1674ea251b9"> 1416</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aa7b3827e6f3fe0aed010a1674ea251b9">d_densityResidualQuadValues</a>;</div>
+<div class="line"><a id="l01417" name="l01417"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a471420e8e16557a788d0058e7b00d9f5"> 1417</a></span>    std::vector&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a471420e8e16557a788d0058e7b00d9f5">d_densityInNodalValues</a>,</div>
+<div class="line"><a id="l01418" name="l01418"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a534a26ad9aa68270c802b1e8bb433fc0"> 1418</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a534a26ad9aa68270c802b1e8bb433fc0">d_densityOutNodalValues</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a9cbcac4f2a55da3cdb8f247e2418a52d">d_densityResidualNodalValues</a>;</div>
+<div class="line"><a id="l01419" name="l01419"></a><span class="lineno"> 1419</span> </div>
+<div class="line"><a id="l01420" name="l01420"></a><span class="lineno"> 1420</span>    <span class="comment">// std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; d_phiInValues,</span></div>
+<div class="line"><a id="l01421" name="l01421"></a><span class="lineno"> 1421</span>    <span class="comment">// d_phiOutValues;</span></div>
+<div class="line"><a id="l01422" name="l01422"></a><span class="lineno"> 1422</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l01423" name="l01423"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aafaa3608dae2d7d496d34618ea94aa14"> 1423</a></span>                 <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aafaa3608dae2d7d496d34618ea94aa14">d_phiInQuadValues</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a4610779d5c116b91355ef726c8a507bb">d_phiOutQuadValues</a>;</div>
+<div class="line"><a id="l01424" name="l01424"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aed9a70dfc8304ae446ba8e33e85b1b0d"> 1424</a></span>    <a class="code hl_class" href="classdftfe_1_1_mixing_scheme.html">MixingScheme</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aed9a70dfc8304ae446ba8e33e85b1b0d">d_mixingScheme</a>;</div>
+<div class="line"><a id="l01425" name="l01425"></a><span class="lineno"> 1425</span> </div>
+<div class="line"><a id="l01426" name="l01426"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a64eeb123019a15c8d10e39760d762dcf"> 1426</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a64eeb123019a15c8d10e39760d762dcf">d_rhoInNodalValuesRead</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a3f01f3de4f55b62d7440bdde6aeb3778">d_rhoOutNodalValuesSplit</a>,</div>
+<div class="line"><a id="l01427" name="l01427"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8312ef49cdf4f06ef73ece9c6b42ce5e"> 1427</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8312ef49cdf4f06ef73ece9c6b42ce5e">d_preCondTotalDensityResidualVector</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a4b9516cd029580c6f503d7249d089ce8">d_rhoNodalFieldRefined</a>,</div>
+<div class="line"><a id="l01428" name="l01428"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac5a8e1ac17cfd38e8daf2e2ab380caea"> 1428</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ac5a8e1ac17cfd38e8daf2e2ab380caea">d_rhoOutNodalValuesDistributed</a>;</div>
+<div class="line"><a id="l01429" name="l01429"></a><span class="lineno"> 1429</span> </div>
+<div class="line"><a id="l01430" name="l01430"></a><span class="lineno"> 1430</span> </div>
+<div class="line"><a id="l01431" name="l01431"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a83bb13789dd8e52d36670892005e5b4f"> 1431</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a83bb13789dd8e52d36670892005e5b4f">d_magInNodalValuesRead</a>;</div>
+<div class="line"><a id="l01432" name="l01432"></a><span class="lineno"> 1432</span> </div>
+<div class="line"><a id="l01433" name="l01433"></a><span class="lineno"> 1433</span> </div>
+<div class="line"><a id="l01434" name="l01434"></a><span class="lineno"> 1434</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l01435" name="l01435"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aafeb484f2945e9a0ea6a998d8f58e17f"> 1435</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aca759d0f3d3bd0002915a9a04fe8a568">d_densityTotalOutValuesLpspQuad</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aafeb484f2945e9a0ea6a998d8f58e17f">d_densityTotalInValuesLpspQuad</a>,</div>
+<div class="line"><a id="l01436" name="l01436"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a550d0ce90e9bdb77aaae710d0ba4afcb"> 1436</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aede871a660ba81cfd15a278b0d2f6d5d">d_gradDensityTotalOutValuesLpspQuad</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a550d0ce90e9bdb77aaae710d0ba4afcb">d_gradDensityTotalInValuesLpspQuad</a>;</div>
+<div class="line"><a id="l01437" name="l01437"></a><span class="lineno"> 1437</span> </div>
+<div class="line"><a id="l01438" name="l01438"></a><span class="lineno"> 1438</span>    <span class="comment">// For multipole boundary conditions</span></div>
+<div class="line"><a id="l01439" name="l01439"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a16dd5d49d9dcffe45810247233f583ae"> 1439</a></span>    <span class="keywordtype">double</span>              <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a16dd5d49d9dcffe45810247233f583ae">d_monopole</a>;</div>
+<div class="line"><a id="l01440" name="l01440"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a57b47faf64cd6b6ef147dbd3c8cbb5a8"> 1440</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a57b47faf64cd6b6ef147dbd3c8cbb5a8">d_dipole</a>;</div>
+<div class="line"><a id="l01441" name="l01441"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aff851f165c260fe9e3df0f69d73f3427"> 1441</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aff851f165c260fe9e3df0f69d73f3427">d_quadrupole</a>;</div>
+<div class="line"><a id="l01442" name="l01442"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a5ab9a8cada40663f988e242eb630f261"> 1442</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a5ab9a8cada40663f988e242eb630f261">d_smearedChargeMoments</a>;</div>
+<div class="line"><a id="l01443" name="l01443"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a5f0a54d0fa4400d6cca1f884c732f809"> 1443</a></span>    <span class="keywordtype">bool</span>                <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a5f0a54d0fa4400d6cca1f884c732f809">d_smearedChargeMomentsComputed</a>;</div>
+<div class="line"><a id="l01444" name="l01444"></a><span class="lineno"> 1444</span> </div>
+<div class="line"><a id="l01445" name="l01445"></a><span class="lineno"> 1445</span><span class="comment"></span> </div>
+<div class="line"><a id="l01446" name="l01446"></a><span class="lineno"> 1446</span><span class="comment">    /// for low rank jacobian inverse approximation</span></div>
+<div class="line"><a id="l01447" name="l01447"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8504723c176650b7be8930a2373c8a80"> 1447</a></span><span class="comment"></span>    std::deque&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8504723c176650b7be8930a2373c8a80">d_vcontainerVals</a>;</div>
+<div class="line"><a id="l01448" name="l01448"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a24b78b9b0d6814ba2a05e143e34e703b"> 1448</a></span>    std::deque&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a24b78b9b0d6814ba2a05e143e34e703b">d_fvcontainerVals</a>;</div>
+<div class="line"><a id="l01449" name="l01449"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a000b2f07684508d7d31542780beca10f"> 1449</a></span>    std::deque&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a000b2f07684508d7d31542780beca10f">d_vSpin0containerVals</a>;</div>
+<div class="line"><a id="l01450" name="l01450"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ade7a232c78ea7c5bd06380e4e780d6a8"> 1450</a></span>    std::deque&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ade7a232c78ea7c5bd06380e4e780d6a8">d_fvSpin0containerVals</a>;</div>
+<div class="line"><a id="l01451" name="l01451"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aec55133801f74f3e5ea54bc7df5d8b92"> 1451</a></span>    std::deque&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aec55133801f74f3e5ea54bc7df5d8b92">d_vSpin1containerVals</a>;</div>
+<div class="line"><a id="l01452" name="l01452"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa9a022aeca3e855b9da2806bac854115"> 1452</a></span>    std::deque&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aa9a022aeca3e855b9da2806bac854115">d_fvSpin1containerVals</a>;</div>
+<div class="line"><a id="l01453" name="l01453"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a86501ba5295a6b1be83a99eccd548193"> 1453</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>             <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a86501ba5295a6b1be83a99eccd548193">d_residualPredicted</a>;</div>
+<div class="line"><a id="l01454" name="l01454"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a7c66612f606ea28c83b6ff8d75bf3339"> 1454</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a7c66612f606ea28c83b6ff8d75bf3339">d_rankCurrentLRD</a>;</div>
+<div class="line"><a id="l01455" name="l01455"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a56f4185e8413e1c2726fab5763ef8757"> 1455</a></span>    <span class="keywordtype">double</span>                                <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a56f4185e8413e1c2726fab5763ef8757">d_relativeErrorJacInvApproxPrevScfLRD</a>;</div>
+<div class="line"><a id="l01456" name="l01456"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a34732b7ecb9dbab907f57583f310ec2e"> 1456</a></span>    <span class="keywordtype">double</span>                                <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a34732b7ecb9dbab907f57583f310ec2e">d_residualNormPredicted</a>;</div>
+<div class="line"><a id="l01457" name="l01457"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#adb2d91b0d8e528fc126f2d6f2c6a12bd"> 1457</a></span>    <span class="keywordtype">bool</span>                                  <a class="code hl_variable" href="classdftfe_1_1dft_class.html#adb2d91b0d8e528fc126f2d6f2c6a12bd">d_tolReached</a>;</div>
+<div class="line"><a id="l01458" name="l01458"></a><span class="lineno"> 1458</span><span class="comment"></span> </div>
+<div class="line"><a id="l01459" name="l01459"></a><span class="lineno"> 1459</span><span class="comment">    /// for xl-bomd</span></div>
+<div class="line"><a id="l01460" name="l01460"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a5c53e5fec248a696bb1a5ccc90c10cae"> 1460</a></span><span class="comment"></span>    std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a5c53e5fec248a696bb1a5ccc90c10cae">d_rhoAtomsValues</a>,</div>
+<div class="line"><a id="l01461" name="l01461"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa71b55ec13de53830302b76f043a5fbe"> 1461</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aa71b55ec13de53830302b76f043a5fbe">d_gradRhoAtomsValues</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a442460b9d3ff02798df282ae90c616a8">d_hessianRhoAtomsValues</a>;</div>
+<div class="line"><a id="l01462" name="l01462"></a><span class="lineno"> 1462</span>    std::map&lt;unsigned int, std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l01463" name="l01463"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a218bb3d2d5c42a7f53e1ca282f417de0"> 1463</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a2fa4d6cc069da6acfd0a696496a53918">d_rhoAtomsValuesSeparate</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a218bb3d2d5c42a7f53e1ca282f417de0">d_gradRhoAtomsValuesSeparate</a>,</div>
+<div class="line"><a id="l01464" name="l01464"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab610bb08ff662fffab80d0962a92de35"> 1464</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ab610bb08ff662fffab80d0962a92de35">d_hessianRhoAtomsValuesSeparate</a>;</div>
+<div class="line"><a id="l01465" name="l01465"></a><span class="lineno"> 1465</span> </div>
+<div class="line"><a id="l01466" name="l01466"></a><span class="lineno"> 1466</span>    std::vector&lt;</div>
+<div class="line"><a id="l01467" name="l01467"></a><span class="lineno"> 1467</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l01468" name="l01468"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#abcb758848bc5ed1b4cac153e9893ed0d"> 1468</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#abcb758848bc5ed1b4cac153e9893ed0d">d_gradDensityInQuadValues</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8ec82b2b3b0ffcddcd5d1ad0a77f946e">d_gradDensityOutQuadValues</a>,</div>
+<div class="line"><a id="l01469" name="l01469"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a2a6b61d57bd3350fb64b188cbb30b74f"> 1469</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a2a6b61d57bd3350fb64b188cbb30b74f">d_gradDensityResidualQuadValues</a>;</div>
+<div class="line"><a id="l01470" name="l01470"></a><span class="lineno"> 1470</span> </div>
+<div class="line"><a id="l01471" name="l01471"></a><span class="lineno"> 1471</span>    <span class="comment">// storage for total electrostatic potential solution vector corresponding</span></div>
+<div class="line"><a id="l01472" name="l01472"></a><span class="lineno"> 1472</span>    <span class="comment">// to input scf electron density</span></div>
+<div class="line"><a id="l01473" name="l01473"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#acb869e3a39d249b3c8a4312410d6e002"> 1473</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#acb869e3a39d249b3c8a4312410d6e002">d_phiTotRhoIn</a>;</div>
+<div class="line"><a id="l01474" name="l01474"></a><span class="lineno"> 1474</span> </div>
+<div class="line"><a id="l01475" name="l01475"></a><span class="lineno"> 1475</span>    <span class="comment">// storage for total electrostatic potential solution vector corresponding</span></div>
+<div class="line"><a id="l01476" name="l01476"></a><span class="lineno"> 1476</span>    <span class="comment">// to output scf electron density</span></div>
+<div class="line"><a id="l01477" name="l01477"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a09e442d4dfdfd8095f44e0c349428b3c"> 1477</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a09e442d4dfdfd8095f44e0c349428b3c">d_phiTotRhoOut</a>;</div>
+<div class="line"><a id="l01478" name="l01478"></a><span class="lineno"> 1478</span> </div>
+<div class="line"><a id="l01479" name="l01479"></a><span class="lineno"> 1479</span>    <span class="comment">// storage for electrostatic potential Gateaux derivate corresponding</span></div>
+<div class="line"><a id="l01480" name="l01480"></a><span class="lineno"> 1480</span>    <span class="comment">// to electron number preserving electron-density peturbation (required for</span></div>
+<div class="line"><a id="l01481" name="l01481"></a><span class="lineno"> 1481</span>    <span class="comment">// LRDM)</span></div>
+<div class="line"><a id="l01482" name="l01482"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac043deff965a3543c591aebb476b94cb"> 1482</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ac043deff965a3543c591aebb476b94cb">d_phiPrime</a>;</div>
+<div class="line"><a id="l01483" name="l01483"></a><span class="lineno"> 1483</span> </div>
+<div class="line"><a id="l01484" name="l01484"></a><span class="lineno"> 1484</span>    <span class="comment">// storage for sum of nuclear electrostatic potential</span></div>
+<div class="line"><a id="l01485" name="l01485"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8f867325a36a9a3d434f59fbcea9eede"> 1485</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8f867325a36a9a3d434f59fbcea9eede">d_phiExt</a>;</div>
+<div class="line"><a id="l01486" name="l01486"></a><span class="lineno"> 1486</span> </div>
+<div class="line"><a id="l01487" name="l01487"></a><span class="lineno"> 1487</span>    <span class="comment">// storage of densities for xl-bomd</span></div>
+<div class="line"><a id="l01488" name="l01488"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a636cbd24eacb02bf20f451171629eedf"> 1488</a></span>    std::deque&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a636cbd24eacb02bf20f451171629eedf">d_groundStateDensityHistory</a>;</div>
+<div class="line"><a id="l01489" name="l01489"></a><span class="lineno"> 1489</span> </div>
+<div class="line"><a id="l01490" name="l01490"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ab76fc04f101391c9ec1e698a163c0a22"> 1490</a></span>    std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ab76fc04f101391c9ec1e698a163c0a22">d_pseudoVLoc</a>;</div>
+<div class="line"><a id="l01491" name="l01491"></a><span class="lineno"> 1491</span><span class="comment"></span> </div>
+<div class="line"><a id="l01492" name="l01492"></a><span class="lineno"> 1492</span><span class="comment">    /// Internal data:: map for cell id to Vpseudo local of individual atoms.</span></div>
+<div class="line"><a id="l01493" name="l01493"></a><span class="lineno"> 1493</span><span class="comment">    /// Only for atoms whose psp tail intersects the local domain.</span></div>
+<div class="line"><a id="l01494" name="l01494"></a><span class="lineno"> 1494</span><span class="comment"></span>    std::map&lt;unsigned int, std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l01495" name="l01495"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#abc506b04163e4673a4cd9da9a7416c7c"> 1495</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#abc506b04163e4673a4cd9da9a7416c7c">d_pseudoVLocAtoms</a>;</div>
+<div class="line"><a id="l01496" name="l01496"></a><span class="lineno"> 1496</span> </div>
+<div class="line"><a id="l01497" name="l01497"></a><span class="lineno"> 1497</span> </div>
+<div class="line"><a id="l01498" name="l01498"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a9aaeb24b1fc261f4dc3ff01b0613d4cf"> 1498</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a9aaeb24b1fc261f4dc3ff01b0613d4cf">d_localVselfs</a>;</div>
+<div class="line"><a id="l01499" name="l01499"></a><span class="lineno"> 1499</span> </div>
+<div class="line"><a id="l01500" name="l01500"></a><span class="lineno"> 1500</span>    <span class="comment">// nonlocal pseudopotential related objects used only for pseudopotential</span></div>
+<div class="line"><a id="l01501" name="l01501"></a><span class="lineno"> 1501</span>    <span class="comment">// calculation</span></div>
+<div class="line"><a id="l01502" name="l01502"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#abf9fec77894364989c19acc2cd14bc21"> 1502</a></span>    std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#abf9fec77894364989c19acc2cd14bc21">d_rhoCore</a>;</div>
+<div class="line"><a id="l01503" name="l01503"></a><span class="lineno"> 1503</span> </div>
+<div class="line"><a id="l01504" name="l01504"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8f42b97e9101af78bf62cecc05dbb79f"> 1504</a></span>    std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8f42b97e9101af78bf62cecc05dbb79f">d_gradRhoCore</a>;</div>
+<div class="line"><a id="l01505" name="l01505"></a><span class="lineno"> 1505</span> </div>
+<div class="line"><a id="l01506" name="l01506"></a><span class="lineno"> 1506</span>    std::map&lt;unsigned int, std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l01507" name="l01507"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a28090da5dc0bd826f4c649d22716cbc2"> 1507</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a28090da5dc0bd826f4c649d22716cbc2">d_gradRhoCoreAtoms</a>;</div>
+<div class="line"><a id="l01508" name="l01508"></a><span class="lineno"> 1508</span> </div>
+<div class="line"><a id="l01509" name="l01509"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a10812785d680913b518880afb32956dd"> 1509</a></span>    std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a10812785d680913b518880afb32956dd">d_hessianRhoCore</a>;</div>
+<div class="line"><a id="l01510" name="l01510"></a><span class="lineno"> 1510</span> </div>
+<div class="line"><a id="l01511" name="l01511"></a><span class="lineno"> 1511</span>    std::map&lt;unsigned int, std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l01512" name="l01512"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a5df068f5db4c2574467f7957f1a894fe"> 1512</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a5df068f5db4c2574467f7957f1a894fe">d_hessianRhoCoreAtoms</a>;</div>
+<div class="line"><a id="l01513" name="l01513"></a><span class="lineno"> 1513</span> </div>
+<div class="line"><a id="l01514" name="l01514"></a><span class="lineno"> 1514</span> </div>
+<div class="line"><a id="l01515" name="l01515"></a><span class="lineno"> 1515</span><span class="comment"></span> </div>
+<div class="line"><a id="l01516" name="l01516"></a><span class="lineno"> 1516</span><span class="comment">    /// map of atom node number and atomic weight</span></div>
+<div class="line"><a id="l01517" name="l01517"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a89762fe9cb0be2d7822bcc5ff79de5b3"> 1517</a></span><span class="comment"></span>    std::map&lt;dealii::types::global_dof_index, double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a89762fe9cb0be2d7822bcc5ff79de5b3">d_atomNodeIdToChargeMap</a>;</div>
+<div class="line"><a id="l01518" name="l01518"></a><span class="lineno"> 1518</span><span class="comment"></span> </div>
+<div class="line"><a id="l01519" name="l01519"></a><span class="lineno"> 1519</span><span class="comment">    /// vselfBinsManager object</span></div>
+<div class="line"><a id="l01520" name="l01520"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a54206e45b7117b4046043ff9b78abc79"> 1520</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a54206e45b7117b4046043ff9b78abc79">d_vselfBinsManager</a>;</div>
+<div class="line"><a id="l01521" name="l01521"></a><span class="lineno"> 1521</span><span class="comment"></span> </div>
+<div class="line"><a id="l01522" name="l01522"></a><span class="lineno"> 1522</span><span class="comment">    /// Gateaux derivative of vself field with respect to affine strain tensor</span></div>
+<div class="line"><a id="l01523" name="l01523"></a><span class="lineno"> 1523</span><span class="comment">    /// components using central finite difference. This is used for cell stress</span></div>
+<div class="line"><a id="l01524" name="l01524"></a><span class="lineno"> 1524</span><span class="comment">    /// computation</span></div>
+<div class="line"><a id="l01525" name="l01525"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#add96c634324105cb6147b9bd83d37b82"> 1525</a></span><span class="comment"></span>    std::vector&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#add96c634324105cb6147b9bd83d37b82">d_vselfFieldGateauxDerStrainFDBins</a>;</div>
+<div class="line"><a id="l01526" name="l01526"></a><span class="lineno"> 1526</span><span class="comment"></span> </div>
+<div class="line"><a id="l01527" name="l01527"></a><span class="lineno"> 1527</span><span class="comment">    /// Compute Gateaux derivative of vself field in bins with respect to affine</span></div>
+<div class="line"><a id="l01528" name="l01528"></a><span class="lineno"> 1528</span><span class="comment">    /// strain tensor components</span></div>
+<div class="line"><a id="l01529" name="l01529"></a><span class="lineno"> 1529</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01530" name="l01530"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6484a9f68e5aa6f4ce73843ab5dcb842"> 1530</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6484a9f68e5aa6f4ce73843ab5dcb842">computeVselfFieldGateauxDerFD</a>();</div>
+<div class="line"><a id="l01531" name="l01531"></a><span class="lineno"> 1531</span><span class="comment"></span> </div>
+<div class="line"><a id="l01532" name="l01532"></a><span class="lineno"> 1532</span><span class="comment">    /// dftParameters object</span></div>
+<div class="line"><a id="l01533" name="l01533"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aeb1755ca41f944220cb7eda37e71dfd7"> 1533</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> *<a class="code hl_variable" href="classdftfe_1_1dft_class.html#aeb1755ca41f944220cb7eda37e71dfd7">d_dftParamsPtr</a>;</div>
+<div class="line"><a id="l01534" name="l01534"></a><span class="lineno"> 1534</span><span class="comment"></span> </div>
+<div class="line"><a id="l01535" name="l01535"></a><span class="lineno"> 1535</span><span class="comment">    /// kPoint cartesian coordinates</span></div>
+<div class="line"><a id="l01536" name="l01536"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a2e262405171475be8b65d72541d24681"> 1536</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a2e262405171475be8b65d72541d24681">d_kPointCoordinates</a>;</div>
+<div class="line"><a id="l01537" name="l01537"></a><span class="lineno"> 1537</span><span class="comment"></span> </div>
+<div class="line"><a id="l01538" name="l01538"></a><span class="lineno"> 1538</span><span class="comment">    /// k point crystal coordinates</span></div>
+<div class="line"><a id="l01539" name="l01539"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a704fb8d5bc4900a8832a22a097d6d1f7"> 1539</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a704fb8d5bc4900a8832a22a097d6d1f7">kPointReducedCoordinates</a>;</div>
+<div class="line"><a id="l01540" name="l01540"></a><span class="lineno"> 1540</span><span class="comment"></span> </div>
+<div class="line"><a id="l01541" name="l01541"></a><span class="lineno"> 1541</span><span class="comment">    /// k point weights</span></div>
+<div class="line"><a id="l01542" name="l01542"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a7e60c141495589213db9b7c01f2d4c50"> 1542</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a7e60c141495589213db9b7c01f2d4c50">d_kPointWeights</a>;</div>
+<div class="line"><a id="l01543" name="l01543"></a><span class="lineno"> 1543</span><span class="comment"></span> </div>
+<div class="line"><a id="l01544" name="l01544"></a><span class="lineno"> 1544</span><span class="comment">    /// closest tria vertex</span></div>
+<div class="line"><a id="l01545" name="l01545"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a240d6717878c94bc2142ade0b780b275"> 1545</a></span><span class="comment"></span>    std::vector&lt;dealii::Point&lt;3&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a240d6717878c94bc2142ade0b780b275">d_closestTriaVertexToAtomsLocation</a>;</div>
+<div class="line"><a id="l01546" name="l01546"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#af01a791c3ea81dbb4bac3494da1f4432"> 1546</a></span>    std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#af01a791c3ea81dbb4bac3494da1f4432">d_dispClosestTriaVerticesToAtoms</a>;</div>
+<div class="line"><a id="l01547" name="l01547"></a><span class="lineno"> 1547</span><span class="comment"></span> </div>
+<div class="line"><a id="l01548" name="l01548"></a><span class="lineno"> 1548</span><span class="comment">    /// global k index of lower bound of the local k point set</span></div>
+<div class="line"><a id="l01549" name="l01549"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3b57f2cf872b0939f2614b830be83b6e"> 1549</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a3b57f2cf872b0939f2614b830be83b6e">lowerBoundKindex</a> = 0;<span class="comment"></span></div>
+<div class="line"><a id="l01550" name="l01550"></a><span class="lineno"> 1550</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01551" name="l01551"></a><span class="lineno"> 1551</span><span class="comment">     * Recomputes the k point cartesian coordinates from the crystal k point</span></div>
+<div class="line"><a id="l01552" name="l01552"></a><span class="lineno"> 1552</span><span class="comment">     * coordinates and the current lattice vectors, which can change in each</span></div>
+<div class="line"><a id="l01553" name="l01553"></a><span class="lineno"> 1553</span><span class="comment">     * ground state solve dutring cell optimization.</span></div>
+<div class="line"><a id="l01554" name="l01554"></a><span class="lineno"> 1554</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01555" name="l01555"></a><span class="lineno"> 1555</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01556" name="l01556"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aa44c7e39b2f8892809421fec346eb1ef"> 1556</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aa44c7e39b2f8892809421fec346eb1ef">recomputeKPointCoordinates</a>();</div>
+<div class="line"><a id="l01557" name="l01557"></a><span class="lineno"> 1557</span><span class="comment"></span> </div>
+<div class="line"><a id="l01558" name="l01558"></a><span class="lineno"> 1558</span><span class="comment">    /// fermi energy</span></div>
+<div class="line"><a id="l01559" name="l01559"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a3b97815dc0b13e8a04e821e682b8a2ad"> 1559</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#aab20dd4296fc3debaaec6d0f088ba797">fermiEnergy</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a25e19340bca90437ab47951337dba59f">fermiEnergyUp</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a2fd5c513233dad1680783771b979867f">fermiEnergyDown</a>, <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a3b97815dc0b13e8a04e821e682b8a2ad">d_groundStateEnergy</a>;</div>
+<div class="line"><a id="l01560" name="l01560"></a><span class="lineno"> 1560</span> </div>
+<div class="line"><a id="l01561" name="l01561"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a75d60db7637b22b58e725139233981f2"> 1561</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a75d60db7637b22b58e725139233981f2">d_freeEnergyInitial</a>;</div>
+<div class="line"><a id="l01562" name="l01562"></a><span class="lineno"> 1562</span> </div>
+<div class="line"><a id="l01563" name="l01563"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a02c7c252ab62832173e398b486969b8d"> 1563</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a02c7c252ab62832173e398b486969b8d">d_freeEnergy</a>;</div>
+<div class="line"><a id="l01564" name="l01564"></a><span class="lineno"> 1564</span><span class="comment"></span> </div>
+<div class="line"><a id="l01565" name="l01565"></a><span class="lineno"> 1565</span><span class="comment">    /// entropic energy</span></div>
+<div class="line"><a id="l01566" name="l01566"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a0cd0886f759e54f07d7e6e3219233251"> 1566</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a0cd0886f759e54f07d7e6e3219233251">d_entropicEnergy</a>;</div>
+<div class="line"><a id="l01567" name="l01567"></a><span class="lineno"> 1567</span> </div>
+<div class="line"><a id="l01568" name="l01568"></a><span class="lineno"> 1568</span>    <span class="comment">// chebyshev filter variables and functions</span></div>
+<div class="line"><a id="l01569" name="l01569"></a><span class="lineno"> 1569</span>    <span class="comment">// int numPass ; // number of filter passes</span></div>
+<div class="line"><a id="l01570" name="l01570"></a><span class="lineno"> 1570</span> </div>
+<div class="line"><a id="l01571" name="l01571"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a86543e9d7b4d803fad619e36c0d51206"> 1571</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a86543e9d7b4d803fad619e36c0d51206">a0</a>;</div>
+<div class="line"><a id="l01572" name="l01572"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a38f5c1429bb399a79cf2b6f80ef9b00e"> 1572</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a38f5c1429bb399a79cf2b6f80ef9b00e">bLow</a>;</div>
+<div class="line"><a id="l01573" name="l01573"></a><span class="lineno"> 1573</span><span class="comment"></span> </div>
+<div class="line"><a id="l01574" name="l01574"></a><span class="lineno"> 1574</span><span class="comment">    /// stores flag for first ever call to chebyshev filtering for a given FEM</span></div>
+<div class="line"><a id="l01575" name="l01575"></a><span class="lineno"> 1575</span><span class="comment">    /// mesh vector for each k point and spin</span></div>
+<div class="line"><a id="l01576" name="l01576"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a4c756cef31551c3b06cdd9e9a57e094a"> 1576</a></span><span class="comment"></span>    std::vector&lt;bool&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a4c756cef31551c3b06cdd9e9a57e094a">d_isFirstFilteringCall</a>;</div>
+<div class="line"><a id="l01577" name="l01577"></a><span class="lineno"> 1577</span> </div>
+<div class="line"><a id="l01578" name="l01578"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a0921a2c3d3ce677b733997410a08d972"> 1578</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a0921a2c3d3ce677b733997410a08d972">d_upperBoundUnwantedSpectrumValues</a>;</div>
+<div class="line"><a id="l01579" name="l01579"></a><span class="lineno"> 1579</span> </div>
+<div class="line"><a id="l01580" name="l01580"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ad8f2cb515d949051884ff0079a5802f0"> 1580</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ad8f2cb515d949051884ff0079a5802f0">d_tempEigenVec</a>;</div>
+<div class="line"><a id="l01581" name="l01581"></a><span class="lineno"> 1581</span> </div>
+<div class="line"><a id="l01582" name="l01582"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a8aeedc5b34df146be5feeeae8362e386"> 1582</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#a8aeedc5b34df146be5feeeae8362e386">d_isRestartGroundStateCalcFromChk</a>;</div>
+<div class="line"><a id="l01583" name="l01583"></a><span class="lineno"> 1583</span><span class="comment"></span> </div>
+<div class="line"><a id="l01584" name="l01584"></a><span class="lineno"> 1584</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01585" name="l01585"></a><span class="lineno"> 1585</span><span class="comment">     * @ nscf variables</span></div>
+<div class="line"><a id="l01586" name="l01586"></a><span class="lineno"> 1586</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01587" name="l01587"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ac440fcec5889fbe97a2b7e9e4a823986"> 1587</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_class.html#ac440fcec5889fbe97a2b7e9e4a823986">scfConverged</a>;</div>
+<div class="line"><a id="l01588" name="l01588"></a><span class="lineno"> 1588</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01589" name="l01589"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a6154e277f8cd6b1fb06f0c7efde6a9cf"> 1589</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a6154e277f8cd6b1fb06f0c7efde6a9cf">nscf</a>(</div>
+<div class="line"><a id="l01590" name="l01590"></a><span class="lineno"> 1590</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KohnShamHamiltonianOperator&lt;memorySpace&gt;</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kohnShamDFTEigenOperator</a>,</div>
+<div class="line"><a id="l01591" name="l01591"></a><span class="lineno"> 1591</span>      <a class="code hl_class" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceIterationSolver</a>);</div>
+<div class="line"><a id="l01592" name="l01592"></a><span class="lineno"> 1592</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01593" name="l01593"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a369876f5f352e0c43f1bbd0eece4c9c5"> 1593</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a369876f5f352e0c43f1bbd0eece4c9c5">initnscf</a>(</div>
+<div class="line"><a id="l01594" name="l01594"></a><span class="lineno"> 1594</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KohnShamHamiltonianOperator&lt;memorySpace&gt;</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kohnShamDFTEigenOperator</a>,</div>
+<div class="line"><a id="l01595" name="l01595"></a><span class="lineno"> 1595</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">poissonSolverProblem&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotalSolverProblem</a>,</div>
+<div class="line"><a id="l01596" name="l01596"></a><span class="lineno"> 1596</span>      <a class="code hl_class" href="classdftfe_1_1dealii_linear_solver.html">dealiiLinearSolver</a> &amp;                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CGSolver</a>);</div>
+<div class="line"><a id="l01597" name="l01597"></a><span class="lineno"> 1597</span><span class="comment"></span> </div>
+<div class="line"><a id="l01598" name="l01598"></a><span class="lineno"> 1598</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01599" name="l01599"></a><span class="lineno"> 1599</span><span class="comment">     * @brief compute the maximum of the residual norm of the highest occupied state among all k points</span></div>
+<div class="line"><a id="l01600" name="l01600"></a><span class="lineno"> 1600</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01601" name="l01601"></a><span class="lineno"> 1601</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l01602" name="l01602"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#ae640a2abd1c3f9a6df5e9af53b82ec78"> 1602</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#ae640a2abd1c3f9a6df5e9af53b82ec78">computeMaximumHighestOccupiedStateResidualNorm</a>(</div>
+<div class="line"><a id="l01603" name="l01603"></a><span class="lineno"> 1603</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l01604" name="l01604"></a><span class="lineno"> 1604</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residualNormWaveFunctionsAllkPoints</a>,</div>
+<div class="line"><a id="l01605" name="l01605"></a><span class="lineno"> 1605</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesAllkPoints</a>,</div>
+<div class="line"><a id="l01606" name="l01606"></a><span class="lineno"> 1606</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_fermiEnergy</a>);</div>
+<div class="line"><a id="l01607" name="l01607"></a><span class="lineno"> 1607</span> </div>
+<div class="line"><a id="l01608" name="l01608"></a><span class="lineno"> 1608</span><span class="comment"></span> </div>
+<div class="line"><a id="l01609" name="l01609"></a><span class="lineno"> 1609</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01610" name="l01610"></a><span class="lineno"> 1610</span><span class="comment">     * @brief compute the maximum of the residual norm of the highest state of interest among all k points</span></div>
+<div class="line"><a id="l01611" name="l01611"></a><span class="lineno"> 1611</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01612" name="l01612"></a><span class="lineno"> 1612</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l01613" name="l01613"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a0761e0cda6b9f9a37b52245bbf1ebb17"> 1613</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a0761e0cda6b9f9a37b52245bbf1ebb17">computeMaximumHighestOccupiedStateResidualNorm</a>(</div>
+<div class="line"><a id="l01614" name="l01614"></a><span class="lineno"> 1614</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l01615" name="l01615"></a><span class="lineno"> 1615</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residualNormWaveFunctionsAllkPoints</a>,</div>
+<div class="line"><a id="l01616" name="l01616"></a><span class="lineno"> 1616</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesAllkPoints</a>,</div>
+<div class="line"><a id="l01617" name="l01617"></a><span class="lineno"> 1617</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">highestState</a>);</div>
+<div class="line"><a id="l01618" name="l01618"></a><span class="lineno"> 1618</span> </div>
+<div class="line"><a id="l01619" name="l01619"></a><span class="lineno"> 1619</span> </div>
+<div class="line"><a id="l01620" name="l01620"></a><span class="lineno"> 1620</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01621" name="l01621"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a10771c7d818e35f064d578e57d9754ec"> 1621</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a10771c7d818e35f064d578e57d9754ec">kohnShamEigenSpaceCompute</a>(</div>
+<div class="line"><a id="l01622" name="l01622"></a><span class="lineno"> 1622</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>,</div>
+<div class="line"><a id="l01623" name="l01623"></a><span class="lineno"> 1623</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointIndex</a>,</div>
+<div class="line"><a id="l01624" name="l01624"></a><span class="lineno"> 1624</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KohnShamHamiltonianOperator&lt;dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l01625" name="l01625"></a><span class="lineno"> 1625</span>        &amp;                                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kohnShamDFTEigenOperator</a>,</div>
+<div class="line"><a id="l01626" name="l01626"></a><span class="lineno"> 1626</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>,</div>
+<div class="line"><a id="l01627" name="l01627"></a><span class="lineno"> 1627</span>      <a class="code hl_class" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceIterationSolver</a>,</div>
+<div class="line"><a id="l01628" name="l01628"></a><span class="lineno"> 1628</span>      std::vector&lt;double&gt; &amp;                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residualNormWaveFunctions</a>,</div>
+<div class="line"><a id="l01629" name="l01629"></a><span class="lineno"> 1629</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeResidual</a>,</div>
+<div class="line"><a id="l01630" name="l01630"></a><span class="lineno"> 1630</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpectrumSplit</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l01631" name="l01631"></a><span class="lineno"> 1631</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useMixedPrec</a>    = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l01632" name="l01632"></a><span class="lineno"> 1632</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isFirstScf</a>      = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l01633" name="l01633"></a><span class="lineno"> 1633</span> </div>
+<div class="line"><a id="l01634" name="l01634"></a><span class="lineno"> 1634</span> </div>
+<div class="line"><a id="l01635" name="l01635"></a><span class="lineno"> 1635</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l01636" name="l01636"></a><span class="lineno"> 1636</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01637" name="l01637"></a><span class="lineno"> 1637</span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a10771c7d818e35f064d578e57d9754ec">kohnShamEigenSpaceCompute</a>(</div>
+<div class="line"><a id="l01638" name="l01638"></a><span class="lineno"> 1638</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>,</div>
+<div class="line"><a id="l01639" name="l01639"></a><span class="lineno"> 1639</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointIndex</a>,</div>
+<div class="line"><a id="l01640" name="l01640"></a><span class="lineno"> 1640</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KohnShamHamiltonianOperator&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l01641" name="l01641"></a><span class="lineno"> 1641</span>        &amp;               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kohnShamDFTEigenOperator</a>,</div>
+<div class="line"><a id="l01642" name="l01642"></a><span class="lineno"> 1642</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>,</div>
+<div class="line"><a id="l01643" name="l01643"></a><span class="lineno"> 1643</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">chebyshevOrthogonalizedSubspaceIterationSolverDevice</a></div>
+<div class="line"><a id="l01644" name="l01644"></a><span class="lineno"> 1644</span>        &amp;                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceIterationSolverDevice</a>,</div>
+<div class="line"><a id="l01645" name="l01645"></a><span class="lineno"> 1645</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residualNormWaveFunctions</a>,</div>
+<div class="line"><a id="l01646" name="l01646"></a><span class="lineno"> 1646</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeResidual</a>,</div>
+<div class="line"><a id="l01647" name="l01647"></a><span class="lineno"> 1647</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberRayleighRitzAvoidancePasses</a> = 0,</div>
+<div class="line"><a id="l01648" name="l01648"></a><span class="lineno"> 1648</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpectrumSplit</a>                   = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l01649" name="l01649"></a><span class="lineno"> 1649</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useMixedPrec</a>                      = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l01650" name="l01650"></a><span class="lineno"> 1650</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isFirstScf</a>                        = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l01651" name="l01651"></a><span class="lineno"> 1651</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01652" name="l01652"></a><span class="lineno"> 1652</span> </div>
+<div class="line"><a id="l01653" name="l01653"></a><span class="lineno"> 1653</span> </div>
+<div class="line"><a id="l01654" name="l01654"></a><span class="lineno"> 1654</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l01655" name="l01655"></a><span class="lineno"> 1655</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01656" name="l01656"></a><span class="lineno"> 1656</span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a36fda91987804120234a19934f14a74c">kohnShamEigenSpaceFirstOrderDensityMatResponse</a>(</div>
+<div class="line"><a id="l01657" name="l01657"></a><span class="lineno"> 1657</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>,</div>
+<div class="line"><a id="l01658" name="l01658"></a><span class="lineno"> 1658</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointIndex</a>,</div>
+<div class="line"><a id="l01659" name="l01659"></a><span class="lineno"> 1659</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KohnShamHamiltonianOperator&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l01660" name="l01660"></a><span class="lineno"> 1660</span>        &amp;               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kohnShamDFTEigenOperator</a>,</div>
+<div class="line"><a id="l01661" name="l01661"></a><span class="lineno"> 1661</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>,</div>
+<div class="line"><a id="l01662" name="l01662"></a><span class="lineno"> 1662</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">chebyshevOrthogonalizedSubspaceIterationSolverDevice</a></div>
+<div class="line"><a id="l01663" name="l01663"></a><span class="lineno"> 1663</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceIterationSolverDevice</a>);</div>
+<div class="line"><a id="l01664" name="l01664"></a><span class="lineno"> 1664</span> </div>
+<div class="line"><a id="l01665" name="l01665"></a><span class="lineno"> 1665</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l01666" name="l01666"></a><span class="lineno"> 1666</span> </div>
+<div class="line"><a id="l01667" name="l01667"></a><span class="lineno"> 1667</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01668" name="l01668"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#a36fda91987804120234a19934f14a74c"> 1668</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#a36fda91987804120234a19934f14a74c">kohnShamEigenSpaceFirstOrderDensityMatResponse</a>(</div>
+<div class="line"><a id="l01669" name="l01669"></a><span class="lineno"> 1669</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>,</div>
+<div class="line"><a id="l01670" name="l01670"></a><span class="lineno"> 1670</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointIndex</a>,</div>
+<div class="line"><a id="l01671" name="l01671"></a><span class="lineno"> 1671</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KohnShamHamiltonianOperator&lt;dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l01672" name="l01672"></a><span class="lineno"> 1672</span>        &amp;               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kohnShamDFTEigenOperator</a>,</div>
+<div class="line"><a id="l01673" name="l01673"></a><span class="lineno"> 1673</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>);</div>
+<div class="line"><a id="l01674" name="l01674"></a><span class="lineno"> 1674</span> </div>
+<div class="line"><a id="l01675" name="l01675"></a><span class="lineno"> 1675</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01676" name="l01676"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_class.html#aed13f777722756e2c6c8ec50345098a8"> 1676</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_class.html#aed13f777722756e2c6c8ec50345098a8">kohnShamEigenSpaceComputeNSCF</a>(</div>
+<div class="line"><a id="l01677" name="l01677"></a><span class="lineno"> 1677</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spinType</a>,</div>
+<div class="line"><a id="l01678" name="l01678"></a><span class="lineno"> 1678</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointIndex</a>,</div>
+<div class="line"><a id="l01679" name="l01679"></a><span class="lineno"> 1679</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KohnShamHamiltonianOperator&lt;dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l01680" name="l01680"></a><span class="lineno"> 1680</span>        &amp;                                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kohnShamDFTEigenOperator</a>,</div>
+<div class="line"><a id="l01681" name="l01681"></a><span class="lineno"> 1681</span>      <a class="code hl_class" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceIterationSolver</a>,</div>
+<div class="line"><a id="l01682" name="l01682"></a><span class="lineno"> 1682</span>      std::vector&lt;double&gt; &amp;                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residualNormWaveFunctions</a>,</div>
+<div class="line"><a id="l01683" name="l01683"></a><span class="lineno"> 1683</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ipass</a>);</div>
+<div class="line"><a id="l01684" name="l01684"></a><span class="lineno"> 1684</span>  };</div>
+</div>
+<div class="line"><a id="l01685" name="l01685"></a><span class="lineno"> 1685</span> </div>
+<div class="line"><a id="l01686" name="l01686"></a><span class="lineno"> 1686</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l01687" name="l01687"></a><span class="lineno"> 1687</span> </div>
+<div class="line"><a id="l01688" name="l01688"></a><span class="lineno"> 1688</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="a_kohn_sham_hamiltonian_operator_8h_html"><div class="ttname"><a href="_kohn_sham_hamiltonian_operator_8h.html">KohnShamHamiltonianOperator.h</a></div></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_memory_storage_8h_html"><div class="ttname"><a href="_memory_storage_8h.html">MemoryStorage.h</a></div></div>
+<div class="ttc" id="achebyshev_orthogonalized_subspace_iteration_solver_8h_html"><div class="ttname"><a href="chebyshev_orthogonalized_subspace_iteration_solver_8h.html">chebyshevOrthogonalizedSubspaceIterationSolver.h</a></div></div>
+<div class="ttc" id="achebyshev_orthogonalized_subspace_iteration_solver_device_8h_html"><div class="ttname"><a href="chebyshev_orthogonalized_subspace_iteration_solver_device_8h.html">chebyshevOrthogonalizedSubspaceIterationSolverDevice.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></div><div class="ttdoc">This class performs the anderson mixing in a variable agnostic way This class takes can take differen...</div><div class="ttdef"><b>Definition</b> mixingClass.h:47</div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver_html"><div class="ttname"><a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></div><div class="ttdoc">Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver.</div><div class="ttdef"><b>Definition</b> chebyshevOrthogonalizedSubspaceIterationSolver.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_html"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver.html">dftfe::dealiiLinearSolver</a></div><div class="ttdoc">dealii linear solver class wrapper</div><div class="ttdef"><b>Definition</b> dealiiLinearSolver.h:32</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html"><div class="ttname"><a href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></div><div class="ttdoc">abstract base class for dft</div><div class="ttdef"><b>Definition</b> dftBase.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html"><div class="ttname"><a href="classdftfe_1_1dft_class.html">dftfe::dftClass</a></div><div class="ttdoc">This class is the primary interface location of all other parts of the DFT-FE code for all steps invo...</div><div class="ttdef"><b>Definition</b> dft.h:109</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a000b2f07684508d7d31542780beca10f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a000b2f07684508d7d31542780beca10f">dftfe::dftClass::d_vSpin0containerVals</a></div><div class="ttdeci">std::deque&lt; distributedCPUVec&lt; double &gt; &gt; d_vSpin0containerVals</div><div class="ttdef"><b>Definition</b> dft.h:1449</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a007c060c61de790b7fd9948b7dc2b516"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a007c060c61de790b7fd9948b7dc2b516">dftfe::dftClass::d_atomicRhoScalingFac</a></div><div class="ttdeci">double d_atomicRhoScalingFac</div><div class="ttdef"><b>Definition</b> dft.h:714</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a016462ce2e630846af5d59adeb237af9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a016462ce2e630846af5d59adeb237af9">dftfe::dftClass::d_dftfeScratchFolderName</a></div><div class="ttdeci">const std::string d_dftfeScratchFolderName</div><div class="ttdef"><b>Definition</b> dft.h:1303</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a018c5f6c8e157fb0514bc4fe164fd718"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a018c5f6c8e157fb0514bc4fe164fd718">dftfe::dftClass::rhofieldInnerProduct</a></div><div class="ttdeci">double rhofieldInnerProduct(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataObject, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField1, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField2, const unsigned int dofHandlerId, const unsigned int quadratureId)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a02c7c252ab62832173e398b486969b8d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a02c7c252ab62832173e398b486969b8d">dftfe::dftClass::d_freeEnergy</a></div><div class="ttdeci">double d_freeEnergy</div><div class="ttdef"><b>Definition</b> dft.h:1563</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a031a845678da650a5f0ce2b9afabe7e4"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a031a845678da650a5f0ce2b9afabe7e4">dftfe::dftClass::d_phiExtDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_phiExtDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> dft.h:1196</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a05f683a62b13fee2eb08d85f6d478992"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a05f683a62b13fee2eb08d85f6d478992">dftfe::dftClass::d_nearestAtomIds</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_nearestAtomIds</div><div class="ttdoc">nearest atom ids for all domain atoms</div><div class="ttdef"><b>Definition</b> dft.h:1070</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a073e00e92d193c605d6a74c5babd53b5"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a073e00e92d193c605d6a74c5babd53b5">dftfe::dftClass::d_bCellNonTrivialAtomImageIds</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; d_bCellNonTrivialAtomImageIds</div><div class="ttdef"><b>Definition</b> dft.h:1146</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a0761e0cda6b9f9a37b52245bbf1ebb17"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a0761e0cda6b9f9a37b52245bbf1ebb17">dftfe::dftClass::computeMaximumHighestOccupiedStateResidualNorm</a></div><div class="ttdeci">double computeMaximumHighestOccupiedStateResidualNorm(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;residualNormWaveFunctionsAllkPoints, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesAllkPoints, const unsigned int highestState)</div><div class="ttdoc">compute the maximum of the residual norm of the highest state of interest among all k points</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a0918c9f98173741b9fa8d774ca7ff0e9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a0918c9f98173741b9fa8d774ca7ff0e9">dftfe::dftClass::d_phiTotAXQuadratureIdElectro</a></div><div class="ttdeci">unsigned int d_phiTotAXQuadratureIdElectro</div><div class="ttdef"><b>Definition</b> dft.h:1211</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a0921a2c3d3ce677b733997410a08d972"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a0921a2c3d3ce677b733997410a08d972">dftfe::dftClass::d_upperBoundUnwantedSpectrumValues</a></div><div class="ttdeci">std::vector&lt; double &gt; d_upperBoundUnwantedSpectrumValues</div><div class="ttdef"><b>Definition</b> dft.h:1578</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a09b07547e0eaee1c1342f02842bc3ca7"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a09b07547e0eaee1c1342f02842bc3ca7">dftfe::dftClass::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> dft.h:1269</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a09d1bcd50e2de914f0a5eb45f937f0a2"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a09d1bcd50e2de914f0a5eb45f937f0a2">dftfe::dftClass::d_densityDofHandlerIndex</a></div><div class="ttdeci">unsigned int d_densityDofHandlerIndex</div><div class="ttdef"><b>Definition</b> dft.h:1198</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a09e442d4dfdfd8095f44e0c349428b3c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a09e442d4dfdfd8095f44e0c349428b3c">dftfe::dftClass::d_phiTotRhoOut</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_phiTotRhoOut</div><div class="ttdef"><b>Definition</b> dft.h:1477</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a0b14012b6867570cfd7c303fd0a24efc"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a0b14012b6867570cfd7c303fd0a24efc">dftfe::dftClass::atomLocationsFractional</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; atomLocationsFractional</div><div class="ttdef"><b>Definition</b> dft.h:1028</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a0cd0886f759e54f07d7e6e3219233251"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a0cd0886f759e54f07d7e6e3219233251">dftfe::dftClass::d_entropicEnergy</a></div><div class="ttdeci">double d_entropicEnergy</div><div class="ttdoc">entropic energy</div><div class="ttdef"><b>Definition</b> dft.h:1566</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a0d50c2fae94b598ff411042fe5eb47ab"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a0d50c2fae94b598ff411042fe5eb47ab">dftfe::dftClass::d_gaussianConstantsAutoMesh</a></div><div class="ttdeci">std::vector&lt; double &gt; d_gaussianConstantsAutoMesh</div><div class="ttdef"><b>Definition</b> dft.h:1054</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a0de1d9dd1b030bbc307a4d1a498c7926"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a0de1d9dd1b030bbc307a4d1a498c7926">dftfe::dftClass::initBoundaryConditions</a></div><div class="ttdeci">void initBoundaryConditions(const bool recomputeBasisData=true, const bool meshOnlyDeformed=false, const bool vselfPerturbationUpdateForStress=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a104763dfc2f40f21092300649eee7e6e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a104763dfc2f40f21092300649eee7e6e">dftfe::dftClass::initAtomicRho</a></div><div class="ttdeci">void initAtomicRho()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a10771c7d818e35f064d578e57d9754ec"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a10771c7d818e35f064d578e57d9754ec">dftfe::dftClass::kohnShamEigenSpaceCompute</a></div><div class="ttdeci">void kohnShamEigenSpaceCompute(const unsigned int s, const unsigned int kPointIndex, KohnShamHamiltonianOperator&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;kohnShamDFTEigenOperator, elpaScalaManager &amp;elpaScala, chebyshevOrthogonalizedSubspaceIterationSolver &amp;subspaceIterationSolver, std::vector&lt; double &gt; &amp;residualNormWaveFunctions, const bool computeResidual, const bool isSpectrumSplit=false, const bool useMixedPrec=false, const bool isFirstScf=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a10812785d680913b518880afb32956dd"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a10812785d680913b518880afb32956dd">dftfe::dftClass::d_hessianRhoCore</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; d_hessianRhoCore</div><div class="ttdef"><b>Definition</b> dft.h:1509</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a111f62935e76686ae3ed8a73cacefb90"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a111f62935e76686ae3ed8a73cacefb90">dftfe::dftClass::locateAtomCoreNodes</a></div><div class="ttdeci">void locateAtomCoreNodes(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, std::map&lt; dealii::types::global_dof_index, double &gt; &amp;atomNodeIdToChargeValueMap)</div><div class="ttdoc">Finds the global dof ids of the nodes containing atoms.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a12b4792692756f063516c270ff340192"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a12b4792692756f063516c270ff340192">dftfe::dftClass::writeMesh</a></div><div class="ttdeci">void writeMesh()</div><div class="ttdoc">Writes inital density and mesh to file.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a1455926c513cbce6275d70b52740245a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a1455926c513cbce6275d70b52740245a">dftfe::dftClass::getAtomTypes</a></div><div class="ttdeci">std::set&lt; unsigned int &gt; getAtomTypes() const</div><div class="ttdoc">Gets the current atom types from dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a152778073e37c6ded6948149a2dd56c3"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a152778073e37c6ded6948149a2dd56c3">dftfe::dftClass::local_dof_indicesImag</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; local_dof_indicesImag</div><div class="ttdef"><b>Definition</b> dft.h:1278</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a166aa5ba1e66fa8980c615bd4574c459"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a166aa5ba1e66fa8980c615bd4574c459">dftfe::dftClass::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> dft.h:1265</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a16dd5d49d9dcffe45810247233f583ae"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a16dd5d49d9dcffe45810247233f583ae">dftfe::dftClass::d_monopole</a></div><div class="ttdeci">double d_monopole</div><div class="ttdef"><b>Definition</b> dft.h:1439</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a183cb2f48d86dacf52f0ed138d9adf33"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a183cb2f48d86dacf52f0ed138d9adf33">dftfe::dftClass::locally_owned_dofs</a></div><div class="ttdeci">dealii::IndexSet locally_owned_dofs</div><div class="ttdef"><b>Definition</b> dft.h:1274</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a192ff7961c8d1fd7584e59fc6b42a15e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a192ff7961c8d1fd7584e59fc6b42a15e">dftfe::dftClass::d_dofHandlerRhoNodal</a></div><div class="ttdeci">dealii::DoFHandler&lt; 3 &gt; d_dofHandlerRhoNodal</div><div class="ttdef"><b>Definition</b> dft.h:1195</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a19961529f3d534fa18298f7f76e99531"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a19961529f3d534fa18298f7f76e99531">dftfe::dftClass::generateMPGrid</a></div><div class="ttdeci">void generateMPGrid()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a1b7ad06e558e64f1c1fd344614bb607c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a1b7ad06e558e64f1c1fd344614bb607c">dftfe::dftClass::getFreeEnergy</a></div><div class="ttdeci">double getFreeEnergy() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a1c12b12cc1ed6b7b3ff78cdadef22130"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a1c12b12cc1ed6b7b3ff78cdadef22130">dftfe::dftClass::saveTriaInfoAndRhoNodalData</a></div><div class="ttdeci">void saveTriaInfoAndRhoNodalData()</div><div class="ttdoc">save triangulation information and rho quadrature data to checkpoint file for restarts</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a1c3b497537e81b17407ed9927e1d5c4c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a1c3b497537e81b17407ed9927e1d5c4c">dftfe::dftClass::d_domainBoundingVectors</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_domainBoundingVectors</div><div class="ttdef"><b>Definition</b> dft.h:1029</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a1cfc05a8e84d96f4536f346b875afc24"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a1cfc05a8e84d96f4536f346b875afc24">dftfe::dftClass::d_phiPrimeDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_phiPrimeDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> dft.h:1210</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a1d4ec246a66791e27ec3bab4a12d9da9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a1d4ec246a66791e27ec3bab4a12d9da9">dftfe::dftClass::constraintsNone</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; constraintsNone</div><div class="ttdef"><b>Definition</b> dft.h:1342</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a1e31a4e4affb182a1043e7ebc0ecb89b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a1e31a4e4affb182a1043e7ebc0ecb89b">dftfe::dftClass::applyHomogeneousDirichletBC</a></div><div class="ttdeci">void applyHomogeneousDirichletBC(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;onlyHangingNodeConstraints, dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix)</div><div class="ttdoc">Sets homegeneous dirichlet boundary conditions for total potential constraints on non-periodic bounda...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a1e8592a69e1d772c5089f5a8bc8f99ca"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a1e8592a69e1d772c5089f5a8bc8f99ca">dftfe::dftClass::computeResidualNodalData</a></div><div class="ttdeci">double computeResidualNodalData(const distributedCPUVec&lt; double &gt; &amp;outValues, const distributedCPUVec&lt; double &gt; &amp;inValues, distributedCPUVec&lt; double &gt; &amp;residualValues)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a1f4ae428cb463619caae47fd399ae08e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a1f4ae428cb463619caae47fd399ae08e">dftfe::dftClass::d_dofHandlerPRefined</a></div><div class="ttdeci">dealii::DoFHandler&lt; 3 &gt; d_dofHandlerPRefined</div><div class="ttdef"><b>Definition</b> dft.h:1194</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a20047365b4686ee2e01651418ce6176b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a20047365b4686ee2e01651418ce6176b">dftfe::dftClass::locatePeriodicPinnedNodes</a></div><div class="ttdeci">void locatePeriodicPinnedNodes(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrixBase, dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix)</div><div class="ttdoc">Sets homogeneous dirichlet boundary conditions on a node farthest from all atoms (pinned node)....</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a21130962085838fdf9c6fda4f9b77e3a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a21130962085838fdf9c6fda4f9b77e3a">dftfe::dftClass::initCoreRho</a></div><div class="ttdeci">void initCoreRho()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a21182a87d79cef7d6100bde2bf9c436e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a21182a87d79cef7d6100bde2bf9c436e">dftfe::dftClass::writeDomainAndAtomCoordinates</a></div><div class="ttdeci">void writeDomainAndAtomCoordinates(const std::string Path) const</div><div class="ttdoc">writes the current domain bounding vectors and atom coordinates to files for structural optimization ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a216a212b614055c667e1abab31655bc1"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a216a212b614055c667e1abab31655bc1">dftfe::dftClass::totalCharge</a></div><div class="ttdeci">double totalCharge(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerOfField, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoQuadValues)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a21703693bb727fb5cc30d936686c286b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a21703693bb727fb5cc30d936686c286b">dftfe::dftClass::locally_owned_dofsEigen</a></div><div class="ttdeci">dealii::IndexSet locally_owned_dofsEigen</div><div class="ttdef"><b>Definition</b> dft.h:1274</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a218bb3d2d5c42a7f53e1ca282f417de0"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a218bb3d2d5c42a7f53e1ca282f417de0">dftfe::dftClass::d_gradRhoAtomsValuesSeparate</a></div><div class="ttdeci">std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; d_gradRhoAtomsValuesSeparate</div><div class="ttdef"><b>Definition</b> dft.h:1463</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a219a5febbb5adb6ad6cbe874e2b55a6a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a219a5febbb5adb6ad6cbe874e2b55a6a">dftfe::dftClass::d_globalChargeIdToImageIdMapTrunc</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; int &gt; &gt; d_globalChargeIdToImageIdMapTrunc</div><div class="ttdoc">globalChargeId to ImageChargeId Map generated with a truncated pspCutOff</div><div class="ttdef"><b>Definition</b> dft.h:1108</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a22d2fb1ea7e0e3bafc59bb56e61bcc6f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a22d2fb1ea7e0e3bafc59bb56e61bcc6f">dftfe::dftClass::d_bCellNonTrivialAtomIds</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; d_bCellNonTrivialAtomIds</div><div class="ttdef"><b>Definition</b> dft.h:1136</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a240d6717878c94bc2142ade0b780b275"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a240d6717878c94bc2142ade0b780b275">dftfe::dftClass::d_closestTriaVertexToAtomsLocation</a></div><div class="ttdeci">std::vector&lt; dealii::Point&lt; 3 &gt; &gt; d_closestTriaVertexToAtomsLocation</div><div class="ttdoc">closest tria vertex</div><div class="ttdef"><b>Definition</b> dft.h:1545</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a24b78b9b0d6814ba2a05e143e34e703b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a24b78b9b0d6814ba2a05e143e34e703b">dftfe::dftClass::d_fvcontainerVals</a></div><div class="ttdeci">std::deque&lt; distributedCPUVec&lt; double &gt; &gt; d_fvcontainerVals</div><div class="ttdef"><b>Definition</b> dft.h:1448</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a25e19340bca90437ab47951337dba59f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a25e19340bca90437ab47951337dba59f">dftfe::dftClass::fermiEnergyUp</a></div><div class="ttdeci">double fermiEnergyUp</div><div class="ttdef"><b>Definition</b> dft.h:1559</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a262693c667b29c4ff1a4ad86638726bf"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a262693c667b29c4ff1a4ad86638726bf">dftfe::dftClass::d_densityMatDerFermiEnergy</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_densityMatDerFermiEnergy</div><div class="ttdef"><b>Definition</b> dft.h:1366</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a273909c752d6f0fc80e794b5ccf0075b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a273909c752d6f0fc80e794b5ccf0075b">dftfe::dftClass::l2ProjectionQuadDensityMinusAtomicDensity</a></div><div class="ttdeci">void l2ProjectionQuadDensityMinusAtomicDensity(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, const unsigned int dofHandlerId, const unsigned int quadratureId, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, distributedCPUVec&lt; double &gt; &amp;nodalField)</div><div class="ttdoc">l2 projection</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a28053790675dbee2b5d38f952303c733"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a28053790675dbee2b5d38f952303c733">dftfe::dftClass::d_phiTotalSolverProblem</a></div><div class="ttdeci">poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt; d_phiTotalSolverProblem</div><div class="ttdef"><b>Definition</b> dft.h:1288</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a28090da5dc0bd826f4c649d22716cbc2"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a28090da5dc0bd826f4c649d22716cbc2">dftfe::dftClass::d_gradRhoCoreAtoms</a></div><div class="ttdeci">std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; d_gradRhoCoreAtoms</div><div class="ttdef"><b>Definition</b> dft.h:1507</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2963e94fb9ac07e2dc10782c0a2223b3"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2963e94fb9ac07e2dc10782c0a2223b3">dftfe::dftClass::writeStructureEnergyForcesDataPostProcess</a></div><div class="ttdeci">void writeStructureEnergyForcesDataPostProcess(const std::string Path) const</div><div class="ttdoc">writes atomistics data for subsequent post-processing. Related to WRITE STRUCTURE ENERGY FORCES DATA ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a29723cf9a806a4862ecc56920903c398"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a29723cf9a806a4862ecc56920903c398">dftfe::dftClass::d_eigenDofHandlerIndex</a></div><div class="ttdeci">unsigned int d_eigenDofHandlerIndex</div><div class="ttdef"><b>Definition</b> dft.h:1196</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a297a88111b37dc7f57f1133c1fd36484"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a297a88111b37dc7f57f1133c1fd36484">dftfe::dftClass::d_bQuadValuesAllAtoms</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; d_bQuadValuesAllAtoms</div><div class="ttdoc">non-intersecting smeared charges of all atoms at quad points</div><div class="ttdef"><b>Definition</b> dft.h:1121</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a29fc28f17f2827f1bed79c6e12240e40"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a29fc28f17f2827f1bed79c6e12240e40">dftfe::dftClass::d_densityQuadratureIdElectro</a></div><div class="ttdeci">unsigned int d_densityQuadratureIdElectro</div><div class="ttdef"><b>Definition</b> dft.h:1215</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2a6b61d57bd3350fb64b188cbb30b74f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2a6b61d57bd3350fb64b188cbb30b74f">dftfe::dftClass::d_gradDensityResidualQuadValues</a></div><div class="ttdeci">std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_gradDensityResidualQuadValues</div><div class="ttdef"><b>Definition</b> dft.h:1469</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2d5b00efea0c1b9c8d46f5e8e242ab33"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2d5b00efea0c1b9c8d46f5e8e242ab33">dftfe::dftClass::interBandGroupComm</a></div><div class="ttdeci">const MPI_Comm interBandGroupComm</div><div class="ttdef"><b>Definition</b> dft.h:1271</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2d5ef77490be916085f36fc10c1f36ab"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2d5ef77490be916085f36fc10c1f36ab">dftfe::dftClass::local_dof_indicesReal</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; local_dof_indicesReal</div><div class="ttdef"><b>Definition</b> dft.h:1277</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2da1ee7221aa1ae95ded1dd5f784dd71"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2da1ee7221aa1ae95ded1dd5f784dd71">dftfe::dftClass::atomLocations</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; atomLocations</div><div class="ttdoc">FIXME: remove atom type atributes from atomLocations.</div><div class="ttdef"><b>Definition</b> dft.h:1028</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2da58a9055e355443671463aa891f564"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2da58a9055e355443671463aa891f564">dftfe::dftClass::eigenValuesRRSplit</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; eigenValuesRRSplit</div><div class="ttdoc">Spectrum split higher eigenvalues computed in Rayleigh-Ritz step.</div><div class="ttdef"><b>Definition</b> dft.h:1369</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2e1ed95d5c8e435864c3fd1ba4ee0be7"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2e1ed95d5c8e435864c3fd1ba4ee0be7">dftfe::dftClass::applyPeriodicBCHigherOrderNodes</a></div><div class="ttdeci">void applyPeriodicBCHigherOrderNodes()</div><div class="ttdoc">Computes inner Product and Y = alpha*X + Y for complex vectors used during periodic boundary conditio...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2e262405171475be8b65d72541d24681"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2e262405171475be8b65d72541d24681">dftfe::dftClass::d_kPointCoordinates</a></div><div class="ttdeci">std::vector&lt; double &gt; d_kPointCoordinates</div><div class="ttdoc">kPoint cartesian coordinates</div><div class="ttdef"><b>Definition</b> dft.h:1536</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2fa4d6cc069da6acfd0a696496a53918"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2fa4d6cc069da6acfd0a696496a53918">dftfe::dftClass::d_rhoAtomsValuesSeparate</a></div><div class="ttdeci">std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; d_rhoAtomsValuesSeparate</div><div class="ttdef"><b>Definition</b> dft.h:1463</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a2fd5c513233dad1680783771b979867f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a2fd5c513233dad1680783771b979867f">dftfe::dftClass::fermiEnergyDown</a></div><div class="ttdeci">double fermiEnergyDown</div><div class="ttdef"><b>Definition</b> dft.h:1559</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3092cea7c73c7b83cad342cb7f791ab7"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3092cea7c73c7b83cad342cb7f791ab7">dftfe::dftClass::deformDomain</a></div><div class="ttdeci">void deformDomain(const dealii::Tensor&lt; 2, 3, double &gt; &amp;deformationGradient, const bool vselfPerturbationUpdateForStress=false, const bool useSingleAtomSolutionsOverride=false, const bool print=true)</div><div class="ttdoc">Deforms the domain by the given deformation gradient and reinitializes the dftClass datastructures.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a31da94dd22dfbbc3136588d8977d4260"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a31da94dd22dfbbc3136588d8977d4260">dftfe::dftClass::loadPSIFiles</a></div><div class="ttdeci">void loadPSIFiles(unsigned int Z, unsigned int n, unsigned int l, unsigned int &amp;flag)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a31f6cd17e2dd532fe945e502a25f936d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a31f6cd17e2dd532fe945e502a25f936d">dftfe::dftClass::generateImageCharges</a></div><div class="ttdeci">void generateImageCharges(const double pspCutOff, std::vector&lt; int &gt; &amp;imageIds, std::vector&lt; double &gt; &amp;imageCharges, std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions)</div><div class="ttdoc">creates datastructures related to periodic image charges</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a322b869a95fb23bac01545b9674e6231"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a322b869a95fb23bac01545b9674e6231">dftfe::dftClass::outputDensity</a></div><div class="ttdeci">void outputDensity()</div><div class="ttdoc">write electron density solution fields</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a323b1438955ebeadf981e793e638af94"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a323b1438955ebeadf981e793e638af94">dftfe::dftClass::d_densityDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_densityDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> dft.h:1199</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a336ba8b2f95384b8bd0d68693dc27bd7"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a336ba8b2f95384b8bd0d68693dc27bd7">dftfe::dftClass::d_feOrderPlusOneQuadratureId</a></div><div class="ttdeci">unsigned int d_feOrderPlusOneQuadratureId</div><div class="ttdef"><b>Definition</b> dft.h:1206</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a339bb1bd4fb4bf3a1cdb257705d0685a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a339bb1bd4fb4bf3a1cdb257705d0685a">dftfe::dftClass::d_constraintsRhoNodal</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsRhoNodal</div><div class="ttdef"><b>Definition</b> dft.h:1355</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a33de6e068f610eeebd4f2098cfaae27c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a33de6e068f610eeebd4f2098cfaae27c">dftfe::dftClass::d_numEigenValuesRR</a></div><div class="ttdeci">unsigned int d_numEigenValuesRR</div><div class="ttdoc">Number of Kohn-Sham eigen values to be computed in the Rayleigh-Ritz step after spectrum splitting.</div><div class="ttdef"><b>Definition</b> dft.h:289</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a34732b7ecb9dbab907f57583f310ec2e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a34732b7ecb9dbab907f57583f310ec2e">dftfe::dftClass::d_residualNormPredicted</a></div><div class="ttdeci">double d_residualNormPredicted</div><div class="ttdef"><b>Definition</b> dft.h:1456</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a34f2ada95a1c1a7a20b3a9d911366804"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a34f2ada95a1c1a7a20b3a9d911366804">dftfe::dftClass::lowrankApproxScfDielectricMatrixInvSpinPolarized</a></div><div class="ttdeci">double lowrankApproxScfDielectricMatrixInvSpinPolarized(const unsigned int scfIter)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3585251402041d382edbe690e9ba17cb"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3585251402041d382edbe690e9ba17cb">dftfe::dftClass::createMasterChargeIdToImageIdMaps</a></div><div class="ttdeci">void createMasterChargeIdToImageIdMaps(const double pspCutOff, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions, std::vector&lt; std::vector&lt; int &gt; &gt; &amp;globalChargeIdToImageIdMap)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a369876f5f352e0c43f1bbd0eece4c9c5"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a369876f5f352e0c43f1bbd0eece4c9c5">dftfe::dftClass::initnscf</a></div><div class="ttdeci">void initnscf(KohnShamHamiltonianOperator&lt; memorySpace &gt; &amp;kohnShamDFTEigenOperator, poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt; &amp;phiTotalSolverProblem, dealiiLinearSolver &amp;CGSolver)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a36fda91987804120234a19934f14a74c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a36fda91987804120234a19934f14a74c">dftfe::dftClass::kohnShamEigenSpaceFirstOrderDensityMatResponse</a></div><div class="ttdeci">void kohnShamEigenSpaceFirstOrderDensityMatResponse(const unsigned int s, const unsigned int kPointIndex, KohnShamHamiltonianOperator&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;kohnShamDFTEigenOperator, elpaScalaManager &amp;elpaScala)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3714ddc8856200c7787bbd5466e902d2"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3714ddc8856200c7787bbd5466e902d2">dftfe::dftClass::computeMultipoleMoments</a></div><div class="ttdeci">void computeMultipoleMoments(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int densityQuadratureId, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoQuadValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; *bQuadValues)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a38f5c1429bb399a79cf2b6f80ef9b00e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a38f5c1429bb399a79cf2b6f80ef9b00e">dftfe::dftClass::bLow</a></div><div class="ttdeci">std::vector&lt; double &gt; bLow</div><div class="ttdef"><b>Definition</b> dft.h:1572</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3918d3472b084f92f7dd8735461a0daa"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3918d3472b084f92f7dd8735461a0daa">dftfe::dftClass::writeDomainAndAtomCoordinates</a></div><div class="ttdeci">void writeDomainAndAtomCoordinates()</div><div class="ttdoc">writes the current domain bounding vectors and atom coordinates to files, which are required for geom...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a39be18d50506c560491d09d8be7ce7fc"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a39be18d50506c560491d09d8be7ce7fc">dftfe::dftClass::symmetryPtr</a></div><div class="ttdeci">symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; * symmetryPtr</div><div class="ttdef"><b>Definition</b> dft.h:1284</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a39f276a9f3ea627bf032e08648dccc9e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a39f276a9f3ea627bf032e08648dccc9e">dftfe::dftClass::d_imagePositionsTrunc</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_imagePositionsTrunc</div><div class="ttdef"><b>Definition</b> dft.h:1105</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3a3c6423dbb6a95d239efe7067badf3a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3a3c6423dbb6a95d239efe7067badf3a">dftfe::dftClass::d_wfcInitTruncation</a></div><div class="ttdeci">double d_wfcInitTruncation</div><div class="ttdoc">init wfc trunctation radius</div><div class="ttdef"><b>Definition</b> dft.h:1188</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3b257da36fae465dee7ef7cfeea08834"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3b257da36fae465dee7ef7cfeea08834">dftfe::dftClass::d_smearedChargeWidths</a></div><div class="ttdeci">std::vector&lt; double &gt; d_smearedChargeWidths</div><div class="ttdoc">smeared charge widths for all domain atoms</div><div class="ttdef"><b>Definition</b> dft.h:1064</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3b57f2cf872b0939f2614b830be83b6e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3b57f2cf872b0939f2614b830be83b6e">dftfe::dftClass::lowerBoundKindex</a></div><div class="ttdeci">unsigned int lowerBoundKindex</div><div class="ttdoc">global k index of lower bound of the local k point set</div><div class="ttdef"><b>Definition</b> dft.h:1549</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3b97815dc0b13e8a04e821e682b8a2ad"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3b97815dc0b13e8a04e821e682b8a2ad">dftfe::dftClass::d_groundStateEnergy</a></div><div class="ttdeci">double d_groundStateEnergy</div><div class="ttdef"><b>Definition</b> dft.h:1559</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3d22fd6c8d30e469545ed8ad23b96554"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3d22fd6c8d30e469545ed8ad23b96554">dftfe::dftClass::updateAtomPositionsAndMoveMesh</a></div><div class="ttdeci">void updateAtomPositionsAndMoveMesh(const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;globalAtomsDisplacements, const double maxJacobianRatioFactor=1.25, const bool useSingleAtomSolutionsOverride=false)</div><div class="ttdoc">Updates atom positions, remeshes/moves mesh and calls appropriate reinits.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3e52c6ffc2d315bb8fcad461582f55f4"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3e52c6ffc2d315bb8fcad461582f55f4">dftfe::dftClass::FEEigen</a></div><div class="ttdeci">dealii::FESystem&lt; 3 &gt; FEEigen</div><div class="ttdef"><b>Definition</b> dft.h:1193</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3f01f3de4f55b62d7440bdde6aeb3778"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3f01f3de4f55b62d7440bdde6aeb3778">dftfe::dftClass::d_rhoOutNodalValuesSplit</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_rhoOutNodalValuesSplit</div><div class="ttdef"><b>Definition</b> dft.h:1426</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3f6bc7dcae0520b81a2b6487cc6f9671"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3f6bc7dcae0520b81a2b6487cc6f9671">dftfe::dftClass::initLocalPseudoPotential</a></div><div class="ttdeci">void initLocalPseudoPotential(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, const unsigned int lpspQuadratureId, const dealii::MatrixFree&lt; 3, double &gt; &amp;_matrix_free_data, const unsigned int _phiExtDofHandlerIndex, const dealii::AffineConstraints&lt; double &gt; &amp;phiExtConstraintMatrix, const std::map&lt; dealii::types::global_dof_index, dealii::Point&lt; 3 &gt; &gt; &amp;supportPoints, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinManager, distributedCPUVec&lt; double &gt; &amp;phiExt, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;_pseudoValues, std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;_pseudoValuesAtoms)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a3f6df1ec1b63b5c2ed40f79c816d65bf"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a3f6df1ec1b63b5c2ed40f79c816d65bf">dftfe::dftClass::getLocalProcDofIndicesReal</a></div><div class="ttdeci">const std::vector&lt; dealii::types::global_dof_index &gt; &amp; getLocalProcDofIndicesReal() const</div><div class="ttdoc">Get local dofs local proc indices real.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4094d121bc42b6237cbdffeb4e289e32"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4094d121bc42b6237cbdffeb4e289e32">dftfe::dftClass::computeVolume</a></div><div class="ttdeci">double computeVolume(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler)</div><div class="ttdoc">Computes the volume of the domain.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a427a6f75c8d02a93e2b3e75ede67f534"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a427a6f75c8d02a93e2b3e75ede67f534">dftfe::dftClass::d_smearedChargeQuadratureIdElectro</a></div><div class="ttdeci">unsigned int d_smearedChargeQuadratureIdElectro</div><div class="ttdef"><b>Definition</b> dft.h:1203</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a438c8de7ce0dc4413d8e9708c7af6fe3"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a438c8de7ce0dc4413d8e9708c7af6fe3">dftfe::dftClass::getForceonAtoms</a></div><div class="ttdeci">std::vector&lt; double &gt; getForceonAtoms() const</div><div class="ttdoc">Gets the current atomic forces from dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a442460b9d3ff02798df282ae90c616a8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a442460b9d3ff02798df282ae90c616a8">dftfe::dftClass::d_hessianRhoAtomsValues</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; d_hessianRhoAtomsValues</div><div class="ttdef"><b>Definition</b> dft.h:1461</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a44940d629d757b238a3aaf2e90cb4f5f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a44940d629d757b238a3aaf2e90cb4f5f">dftfe::dftClass::trivialSolveForStress</a></div><div class="ttdeci">void trivialSolveForStress()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a44c4ac530ac581a68d4aebba4dfefc4b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a44c4ac530ac581a68d4aebba4dfefc4b">dftfe::dftClass::solve</a></div><div class="ttdeci">std::tuple&lt; bool, double &gt; solve(const bool computeForces=true, const bool computestress=true, const bool restartGroundStateCalcFromChk=false)</div><div class="ttdoc">Kohn-Sham ground-state solve using SCF iteration.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4610779d5c116b91355ef726c8a507bb"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4610779d5c116b91355ef726c8a507bb">dftfe::dftClass::d_phiOutQuadValues</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; d_phiOutQuadValues</div><div class="ttdef"><b>Definition</b> dft.h:1423</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a471420e8e16557a788d0058e7b00d9f5"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a471420e8e16557a788d0058e7b00d9f5">dftfe::dftClass::d_densityInNodalValues</a></div><div class="ttdeci">std::vector&lt; distributedCPUVec&lt; double &gt; &gt; d_densityInNodalValues</div><div class="ttdef"><b>Definition</b> dft.h:1417</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a482c90e76115238fffb99932d7f39298"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a482c90e76115238fffb99932d7f39298">dftfe::dftClass::d_excManagerPtr</a></div><div class="ttdeci">std::shared_ptr&lt; excManager &gt; d_excManagerPtr</div><div class="ttdef"><b>Definition</b> dft.h:1014</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4898cf7ada220657c49787b354195d1b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4898cf7ada220657c49787b354195d1b">dftfe::dftClass::totalCharge</a></div><div class="ttdeci">double totalCharge(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerOfField, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; *rhoQuadValues)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a49af6efaf0323a028fd871e36aafd06f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a49af6efaf0323a028fd871e36aafd06f">dftfe::dftClass::d_constraintsVector</a></div><div class="ttdeci">std::vector&lt; const dealii::AffineConstraints&lt; double &gt; * &gt; d_constraintsVector</div><div class="ttdef"><b>Definition</b> dft.h:1258</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4a213ffbb8e0501e4a9f01bdaaefa53a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4a213ffbb8e0501e4a9f01bdaaefa53a">dftfe::dftClass::constraintsNoneDataInfo</a></div><div class="ttdeci">dftUtils::constraintMatrixInfo constraintsNoneDataInfo</div><div class="ttdef"><b>Definition</b> dft.h:1334</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4acf0e880792b3652ce955762ad9d733"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4acf0e880792b3652ce955762ad9d733">dftfe::dftClass::readPSIRadialValues</a></div><div class="ttdeci">void readPSIRadialValues()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4b4f091db0ae2c72fcdf4a4b205372cf"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4b4f091db0ae2c72fcdf4a4b205372cf">dftfe::dftClass::~dftClass</a></div><div class="ttdeci">~dftClass()</div><div class="ttdoc">dftClass destructor</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4b9516cd029580c6f503d7249d089ce8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4b9516cd029580c6f503d7249d089ce8">dftfe::dftClass::d_rhoNodalFieldRefined</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_rhoNodalFieldRefined</div><div class="ttdef"><b>Definition</b> dft.h:1427</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4be4ea29bbc88c56272773a1620faa63"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4be4ea29bbc88c56272773a1620faa63">dftfe::dftClass::d_atomTypeAtributes</a></div><div class="ttdeci">std::map&lt; unsigned int, unsigned int &gt; d_atomTypeAtributes</div><div class="ttdef"><b>Definition</b> dft.h:1025</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4c2db42cc615210b16cb1d15f0b78d10"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4c2db42cc615210b16cb1d15f0b78d10">dftfe::dftClass::d_atomIdPseudopotentialInterestToGlobalId</a></div><div class="ttdeci">std::map&lt; unsigned int, unsigned int &gt; d_atomIdPseudopotentialInterestToGlobalId</div><div class="ttdef"><b>Definition</b> dft.h:1032</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4c5cd9560f1b4c6df0acfa99f69be7ed"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4c5cd9560f1b4c6df0acfa99f69be7ed">dftfe::dftClass::d_nOMPThreads</a></div><div class="ttdeci">unsigned int d_nOMPThreads</div><div class="ttdef"><b>Definition</b> dft.h:1217</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4c756cef31551c3b06cdd9e9a57e094a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4c756cef31551c3b06cdd9e9a57e094a">dftfe::dftClass::d_isFirstFilteringCall</a></div><div class="ttdeci">std::vector&lt; bool &gt; d_isFirstFilteringCall</div><div class="ttdef"><b>Definition</b> dft.h:1576</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4cfdaee6d74f12a7c401efdd99e46680"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4cfdaee6d74f12a7c401efdd99e46680">dftfe::dftClass::selectedDofsHanging</a></div><div class="ttdeci">std::vector&lt; bool &gt; selectedDofsHanging</div><div class="ttdef"><b>Definition</b> dft.h:1281</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4e674d1a1b488744ce10ba62e34d3dde"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4e674d1a1b488744ce10ba62e34d3dde">dftfe::dftClass::run</a></div><div class="ttdeci">void run()</div><div class="ttdoc">FIXME: legacy call, move to main.cc.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a4e9719a5f9e5e0d51969451bc34e5c09"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a4e9719a5f9e5e0d51969451bc34e5c09">dftfe::dftClass::d_constraintsVectorElectro</a></div><div class="ttdeci">std::vector&lt; const dealii::AffineConstraints&lt; double &gt; * &gt; d_constraintsVectorElectro</div><div class="ttdef"><b>Definition</b> dft.h:1260</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a5166bbbc0a34ff21dd812f5011570c6a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a5166bbbc0a34ff21dd812f5011570c6a">dftfe::dftClass::d_nlPSPCutOff</a></div><div class="ttdeci">double d_nlPSPCutOff</div><div class="ttdef"><b>Definition</b> dft.h:1118</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a5267dfc9b5ad12c014273ebf42e5c340"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a5267dfc9b5ad12c014273ebf42e5c340">dftfe::dftClass::d_supportPointsPRefined</a></div><div class="ttdeci">std::map&lt; dealii::types::global_dof_index, dealii::Point&lt; 3 &gt; &gt; d_supportPointsPRefined</div><div class="ttdef"><b>Definition</b> dft.h:1257</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a534a26ad9aa68270c802b1e8bb433fc0"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a534a26ad9aa68270c802b1e8bb433fc0">dftfe::dftClass::d_densityOutNodalValues</a></div><div class="ttdeci">std::vector&lt; distributedCPUVec&lt; double &gt; &gt; d_densityOutNodalValues</div><div class="ttdef"><b>Definition</b> dft.h:1418</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a535298615877f8f3adcae606b7f2b602"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a535298615877f8f3adcae606b7f2b602">dftfe::dftClass::writeMesh</a></div><div class="ttdeci">void writeMesh(std::string meshFileName)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a53d8f166d0fe89d975a2282c40cab43f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a53d8f166d0fe89d975a2282c40cab43f">dftfe::dftClass::dofHandler</a></div><div class="ttdeci">dealii::DoFHandler&lt; 3 &gt; dofHandler</div><div class="ttdef"><b>Definition</b> dft.h:1194</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a53e2f7fa31f3e73abb7363f956940630"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a53e2f7fa31f3e73abb7363f956940630">dftfe::dftClass::resetRhoNodalSplitIn</a></div><div class="ttdeci">virtual void resetRhoNodalSplitIn(distributedCPUVec&lt; double &gt; &amp;OutDensity)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a54206e45b7117b4046043ff9b78abc79"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a54206e45b7117b4046043ff9b78abc79">dftfe::dftClass::d_vselfBinsManager</a></div><div class="ttdeci">vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; d_vselfBinsManager</div><div class="ttdoc">vselfBinsManager object</div><div class="ttdef"><b>Definition</b> dft.h:1520</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a547e20a49731c01009d4ed937c5bb18e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a547e20a49731c01009d4ed937c5bb18e">dftfe::dftClass::computeRhoInitialGuessFromPSI</a></div><div class="ttdeci">void computeRhoInitialGuessFromPSI(std::vector&lt; std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &gt; eigenVectors)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a550d0ce90e9bdb77aaae710d0ba4afcb"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a550d0ce90e9bdb77aaae710d0ba4afcb">dftfe::dftClass::d_gradDensityTotalInValuesLpspQuad</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; d_gradDensityTotalInValuesLpspQuad</div><div class="ttdef"><b>Definition</b> dft.h:1436</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a5557fffd3f96fa47f91dfad2bd3acf95"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a5557fffd3f96fa47f91dfad2bd3acf95">dftfe::dftClass::finalizeKohnShamDFTOperator</a></div><div class="ttdeci">void finalizeKohnShamDFTOperator()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a569901ed4c38e980d12d0d6a3e9ffc6f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a569901ed4c38e980d12d0d6a3e9ffc6f">dftfe::dftClass::d_isAtomsGaussianDisplacementsReadFromFile</a></div><div class="ttdeci">bool d_isAtomsGaussianDisplacementsReadFromFile</div><div class="ttdef"><b>Definition</b> dft.h:1045</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a56c13e9b2b5e26114983ab88974bd7b9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a56c13e9b2b5e26114983ab88974bd7b9">dftfe::dftClass::d_BLASWrapperPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt; &gt; d_BLASWrapperPtr</div><div class="ttdef"><b>Definition</b> dft.h:1254</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a56f4185e8413e1c2726fab5763ef8757"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a56f4185e8413e1c2726fab5763ef8757">dftfe::dftClass::d_relativeErrorJacInvApproxPrevScfLRD</a></div><div class="ttdeci">double d_relativeErrorJacInvApproxPrevScfLRD</div><div class="ttdef"><b>Definition</b> dft.h:1455</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a57b47faf64cd6b6ef147dbd3c8cbb5a8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a57b47faf64cd6b6ef147dbd3c8cbb5a8">dftfe::dftClass::d_dipole</a></div><div class="ttdeci">std::vector&lt; double &gt; d_dipole</div><div class="ttdef"><b>Definition</b> dft.h:1440</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a58d4674b2a65adeabaf9ddcb7686ec9e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a58d4674b2a65adeabaf9ddcb7686ec9e">dftfe::dftClass::d_baseDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_baseDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> dft.h:1201</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a594a254262432e134dc160aad61cb30e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a594a254262432e134dc160aad61cb30e">dftfe::dftClass::d_gaussianConstantsForce</a></div><div class="ttdeci">std::vector&lt; double &gt; d_gaussianConstantsForce</div><div class="ttdef"><b>Definition</b> dft.h:1050</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a5ab9a8cada40663f988e242eb630f261"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a5ab9a8cada40663f988e242eb630f261">dftfe::dftClass::d_smearedChargeMoments</a></div><div class="ttdeci">std::vector&lt; double &gt; d_smearedChargeMoments</div><div class="ttdef"><b>Definition</b> dft.h:1442</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a5c53e5fec248a696bb1a5ccc90c10cae"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a5c53e5fec248a696bb1a5ccc90c10cae">dftfe::dftClass::d_rhoAtomsValues</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; d_rhoAtomsValues</div><div class="ttdoc">for xl-bomd</div><div class="ttdef"><b>Definition</b> dft.h:1460</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a5d9ce6c007ae91bb3b4426e8afba0b13"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a5d9ce6c007ae91bb3b4426e8afba0b13">dftfe::dftClass::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> dft.h:1272</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a5df068f5db4c2574467f7957f1a894fe"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a5df068f5db4c2574467f7957f1a894fe">dftfe::dftClass::d_hessianRhoCoreAtoms</a></div><div class="ttdeci">std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; d_hessianRhoCoreAtoms</div><div class="ttdef"><b>Definition</b> dft.h:1512</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a5f0a54d0fa4400d6cca1f884c732f809"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a5f0a54d0fa4400d6cca1f884c732f809">dftfe::dftClass::d_smearedChargeMomentsComputed</a></div><div class="ttdeci">bool d_smearedChargeMomentsComputed</div><div class="ttdef"><b>Definition</b> dft.h:1443</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a5fea4f6d292db28e63027eae61039503"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a5fea4f6d292db28e63027eae61039503">dftfe::dftClass::rhofieldl2Norm</a></div><div class="ttdeci">double rhofieldl2Norm(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataObject, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField, const unsigned int dofHandlerId, const unsigned int quadratureId)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6027f7e869d90695a5c2c11f960118a6"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6027f7e869d90695a5c2c11f960118a6">dftfe::dftClass::d_imageCharges</a></div><div class="ttdeci">std::vector&lt; double &gt; d_imageCharges</div><div class="ttdef"><b>Definition</b> dft.h:1086</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a60d5498d60241935f07a89b124713d4c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a60d5498d60241935f07a89b124713d4c">dftfe::dftClass::d_matrixFreeDataPRefined</a></div><div class="ttdeci">dealii::MatrixFree&lt; 3, double &gt; d_matrixFreeDataPRefined</div><div class="ttdef"><b>Definition</b> dft.h:1218</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6154e277f8cd6b1fb06f0c7efde6a9cf"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6154e277f8cd6b1fb06f0c7efde6a9cf">dftfe::dftClass::nscf</a></div><div class="ttdeci">void nscf(KohnShamHamiltonianOperator&lt; memorySpace &gt; &amp;kohnShamDFTEigenOperator, chebyshevOrthogonalizedSubspaceIterationSolver &amp;subspaceIterationSolver)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a61c479407cab991f2a711b5c0347e868"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a61c479407cab991f2a711b5c0347e868">dftfe::dftClass::updatePRefinedConstraints</a></div><div class="ttdeci">void updatePRefinedConstraints()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a62829693307a8f5f028a3f70fc52d6ba"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a62829693307a8f5f028a3f70fc52d6ba">dftfe::dftClass::waveFunctionsVector</a></div><div class="ttdeci">std::vector&lt; orbital &gt; waveFunctionsVector</div><div class="ttdef"><b>Definition</b> dft.h:1156</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a62dfb08531a645cbbd6a5c3e4c79731d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a62dfb08531a645cbbd6a5c3e4c79731d">dftfe::dftClass::d_bCellNonTrivialAtomImageIdsBins</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &gt; d_bCellNonTrivialAtomImageIdsBins</div><div class="ttdef"><b>Definition</b> dft.h:1151</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6359281a53ca834231d91c5a64666e4f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6359281a53ca834231d91c5a64666e4f">dftfe::dftClass::totalCharge</a></div><div class="ttdeci">double totalCharge(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataObject, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a636cbd24eacb02bf20f451171629eedf"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a636cbd24eacb02bf20f451171629eedf">dftfe::dftClass::d_groundStateDensityHistory</a></div><div class="ttdeci">std::deque&lt; distributedCPUVec&lt; double &gt; &gt; d_groundStateDensityHistory</div><div class="ttdef"><b>Definition</b> dft.h:1488</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6380af9e40e56f2d4365e8aa208b0719"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6380af9e40e56f2d4365e8aa208b0719">dftfe::dftClass::lowrankApproxScfDielectricMatrixInv</a></div><div class="ttdeci">double lowrankApproxScfDielectricMatrixInv(const unsigned int scfIter)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a63cc1d4f225905e62d69f4615eb0442e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a63cc1d4f225905e62d69f4615eb0442e">dftfe::dftClass::addAtomicRhoQuadValuesGradients</a></div><div class="ttdeci">void addAtomicRhoQuadValuesGradients(dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureGradValueData, const bool isConsiderGradData=false)</div><div class="ttdoc">add atomic densities at quadrature points</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a63fdb43bc8fe5eaf8dccbf8cf753e0aa"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a63fdb43bc8fe5eaf8dccbf8cf753e0aa">dftfe::dftClass::interpoolcomm</a></div><div class="ttdeci">const MPI_Comm interpoolcomm</div><div class="ttdef"><b>Definition</b> dft.h:1270</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6484a9f68e5aa6f4ce73843ab5dcb842"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6484a9f68e5aa6f4ce73843ab5dcb842">dftfe::dftClass::computeVselfFieldGateauxDerFD</a></div><div class="ttdeci">void computeVselfFieldGateauxDerFD()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a64eeb123019a15c8d10e39760d762dcf"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a64eeb123019a15c8d10e39760d762dcf">dftfe::dftClass::d_rhoInNodalValuesRead</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_rhoInNodalValuesRead</div><div class="ttdef"><b>Definition</b> dft.h:1426</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a650143a551a02c0c53ba4662a70de4c7"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a650143a551a02c0c53ba4662a70de4c7">dftfe::dftClass::computing_timer</a></div><div class="ttdeci">dealii::TimerOutput computing_timer</div><div class="ttdoc">compute-time logger</div><div class="ttdef"><b>Definition</b> dft.h:1405</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a65f3070df26e891972a591ade4fc12c2"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a65f3070df26e891972a591ade4fc12c2">dftfe::dftClass::d_imageChargesTrunc</a></div><div class="ttdeci">std::vector&lt; double &gt; d_imageChargesTrunc</div><div class="ttdef"><b>Definition</b> dft.h:1101</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a668a1681a61baa1a91e134bc68fbc633"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a668a1681a61baa1a91e134bc68fbc633">dftfe::dftClass::compute_tdos</a></div><div class="ttdeci">void compute_tdos(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput, const unsigned int highestStateOfInterest, const std::string &amp;fileName)</div><div class="ttdoc">compute density of states and local density of states</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a671c2ba43181ee6d84be5befe38d5fac"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a671c2ba43181ee6d84be5befe38d5fac">dftfe::dftClass::d_forceDofHandlerIndex</a></div><div class="ttdeci">unsigned int d_forceDofHandlerIndex</div><div class="ttdef"><b>Definition</b> dft.h:1197</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a676d1e02218d26db361ce7fca06c3d72"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a676d1e02218d26db361ce7fca06c3d72">dftfe::dftClass::initpRefinedObjects</a></div><div class="ttdeci">void initpRefinedObjects(const bool recomputeBasisData, const bool meshOnlyDeformed, const bool vselfPerturbationUpdateForStress=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a67722b7768258d9f3d6ec27e259fcd18"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a67722b7768258d9f3d6ec27e259fcd18">dftfe::dftClass::d_eigenVectorsRotFracDensityFlattenedHost</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; dataTypes::number, dftfe::utils::MemorySpace::HOST &gt; d_eigenVectorsRotFracDensityFlattenedHost</div><div class="ttdef"><b>Definition</b> dft.h:1383</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a67cd18b3b95bbc7b7403c7a7a127fe98"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a67cd18b3b95bbc7b7403c7a7a127fe98">dftfe::dftClass::getCell</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; getCell() const</div><div class="ttdoc">Gets the current cell lattice vectors.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6b537567bdf342769b03303a4788e62d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6b537567bdf342769b03303a4788e62d">dftfe::dftClass::createpRefinedDofHandler</a></div><div class="ttdeci">void createpRefinedDofHandler(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;triangulation)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6b79aeb0e60d013af40a9541f3702812"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6b79aeb0e60d013af40a9541f3702812">dftfe::dftClass::getLocalDofIndicesReal</a></div><div class="ttdeci">const std::vector&lt; dealii::types::global_dof_index &gt; &amp; getLocalDofIndicesReal() const</div><div class="ttdoc">Get local dofs global indices real.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6bdb1e539086424659b69727b89d1a19"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6bdb1e539086424659b69727b89d1a19">dftfe::dftClass::solveNoSCF</a></div><div class="ttdeci">void solveNoSCF()</div><div class="ttdoc">compute approximation to ground-state without solving the SCF iteration</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6c33260b6f302f475d5c6db342434ca3"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6c33260b6f302f475d5c6db342434ca3">dftfe::dftClass::readPSI</a></div><div class="ttdeci">void readPSI()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6c48849dbb4d9b15c9f742587c90fcb8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6c48849dbb4d9b15c9f742587c90fcb8">dftfe::dftClass::applyKerkerPreconditionerToTotalDensityResidual</a></div><div class="ttdeci">void applyKerkerPreconditionerToTotalDensityResidual(kerkerSolverProblem&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt; &amp;kerkerPreconditionedResidualSolverProblem, dealiiLinearSolver &amp;CGSolver, const distributedCPUVec&lt; double &gt; &amp;residualRho, distributedCPUVec&lt; double &gt; &amp;preCondTotalDensityResidualVector)</div><div class="ttdoc">Mixing schemes for mixing electron-density.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6d32d56a35a26d23b1c7af04f76cc174"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6d32d56a35a26d23b1c7af04f76cc174">dftfe::dftClass::localProc_dof_indicesImag</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; localProc_dof_indicesImag</div><div class="ttdef"><b>Definition</b> dft.h:1280</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6e32eb42afb3e8e05bdd24150f40b246"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6e32eb42afb3e8e05bdd24150f40b246">dftfe::dftClass::d_atomLocationsAutoMesh</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_atomLocationsAutoMesh</div><div class="ttdef"><b>Definition</b> dft.h:1033</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6ee1f69b7f3e8aa41019ee1a384e4012"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6ee1f69b7f3e8aa41019ee1a384e4012">dftfe::dftClass::d_autoMeshMaxJacobianRatio</a></div><div class="ttdeci">double d_autoMeshMaxJacobianRatio</div><div class="ttdef"><b>Definition</b> dft.h:1170</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6f0f7e67103124bc348ffce471640b60"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6f0f7e67103124bc348ffce471640b60">dftfe::dftClass::compute_localizationLength</a></div><div class="ttdeci">void compute_localizationLength(const std::string &amp;locLengthFileName)</div><div class="ttdoc">compute localization length</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a6fb0a53f5e3a611766046f411ed0cd2a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a6fb0a53f5e3a611766046f411ed0cd2a">dftfe::dftClass::d_oncvClassPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::oncvClass&lt; dataTypes::number, memorySpace &gt; &gt; d_oncvClassPtr</div><div class="ttdef"><b>Definition</b> dft.h:1245</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a704fb8d5bc4900a8832a22a097d6d1f7"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a704fb8d5bc4900a8832a22a097d6d1f7">dftfe::dftClass::kPointReducedCoordinates</a></div><div class="ttdeci">std::vector&lt; double &gt; kPointReducedCoordinates</div><div class="ttdoc">k point crystal coordinates</div><div class="ttdef"><b>Definition</b> dft.h:1539</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a7155834f651c4ee462ad31d9fbec308d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a7155834f651c4ee462ad31d9fbec308d">dftfe::dftClass::d_imagePositions</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_imagePositions</div><div class="ttdef"><b>Definition</b> dft.h:1090</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a73b1c25a6e797dc0fc735c2fa91c7780"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a73b1c25a6e797dc0fc735c2fa91c7780">dftfe::dftClass::d_mesh</a></div><div class="ttdeci">triangulationManager d_mesh</div><div class="ttdef"><b>Definition</b> dft.h:1168</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a740408eef9713e864efff14d604b3128"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a740408eef9713e864efff14d604b3128">dftfe::dftClass::d_supportPointsEigen</a></div><div class="ttdeci">std::map&lt; dealii::types::global_dof_index, dealii::Point&lt; 3 &gt; &gt; d_supportPointsEigen</div><div class="ttdef"><b>Definition</b> dft.h:1257</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a7443ba6defd3eb6ff9a0b9897dfc1371"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a7443ba6defd3eb6ff9a0b9897dfc1371">dftfe::dftClass::d_constraintsPRefined</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsPRefined</div><div class="ttdef"><b>Definition</b> dft.h:1351</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a75d60db7637b22b58e725139233981f2"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a75d60db7637b22b58e725139233981f2">dftfe::dftClass::d_freeEnergyInitial</a></div><div class="ttdeci">double d_freeEnergyInitial</div><div class="ttdef"><b>Definition</b> dft.h:1561</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a77fc8729fd1812e5289464f2bda83230"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a77fc8729fd1812e5289464f2bda83230">dftfe::dftClass::d_constraintsForPhiPrimeElectro</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsForPhiPrimeElectro</div><div class="ttdef"><b>Definition</b> dft.h:1347</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a780c37bcf31872e66eaed0c483cbc7b4"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a780c37bcf31872e66eaed0c483cbc7b4">dftfe::dftClass::normalizeRhoInQuadValues</a></div><div class="ttdeci">void normalizeRhoInQuadValues()</div><div class="ttdoc">normalize the input electron density</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a7c4b33d6f4abd6d43d60d64e0f58970d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a7c4b33d6f4abd6d43d60d64e0f58970d">dftfe::dftClass::normalizeAtomicRhoQuadValues</a></div><div class="ttdeci">void normalizeAtomicRhoQuadValues()</div><div class="ttdoc">normalize the electron density</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a7c66612f606ea28c83b6ff8d75bf3339"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a7c66612f606ea28c83b6ff8d75bf3339">dftfe::dftClass::d_rankCurrentLRD</a></div><div class="ttdeci">unsigned int d_rankCurrentLRD</div><div class="ttdef"><b>Definition</b> dft.h:1454</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a7e2a952bd59645e0c75c99d31e388a3e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a7e2a952bd59645e0c75c99d31e388a3e">dftfe::dftClass::d_subspaceIterationSolver</a></div><div class="ttdeci">chebyshevOrthogonalizedSubspaceIterationSolver d_subspaceIterationSolver</div><div class="ttdef"><b>Definition</b> dft.h:1309</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a7e60c141495589213db9b7c01f2d4c50"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a7e60c141495589213db9b7c01f2d4c50">dftfe::dftClass::d_kPointWeights</a></div><div class="ttdeci">std::vector&lt; double &gt; d_kPointWeights</div><div class="ttdoc">k point weights</div><div class="ttdef"><b>Definition</b> dft.h:1542</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a7ec2a2356b29e896301a343d0606bdc9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a7ec2a2356b29e896301a343d0606bdc9">dftfe::dftClass::dftClass</a></div><div class="ttdeci">dftClass(const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;interpoolcomm, const MPI_Comm &amp;interBandGroupComm, const std::string &amp;scratchFolderName, dftParameters &amp;dftParams)</div><div class="ttdoc">dftClass constructor</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a803d068a0fdc0c21ef9ac3442c67d51d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a803d068a0fdc0c21ef9ac3442c67d51d">dftfe::dftClass::initImageChargesUpdateKPoints</a></div><div class="ttdeci">void initImageChargesUpdateKPoints(bool flag=true)</div><div class="ttdoc">generate image charges and update k point cartesian coordinates based on current lattice vectors</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8067d6ad6d2361a917c0cb84dd713d66"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8067d6ad6d2361a917c0cb84dd713d66">dftfe::dftClass::d_supportPoints</a></div><div class="ttdeci">std::map&lt; dealii::types::global_dof_index, dealii::Point&lt; 3 &gt; &gt; d_supportPoints</div><div class="ttdef"><b>Definition</b> dft.h:1256</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a81387e05d7fe52554c2aba25dbfba0d1"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a81387e05d7fe52554c2aba25dbfba0d1">dftfe::dftClass::fieldGradl2Norm</a></div><div class="ttdeci">double fieldGradl2Norm(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataObject, const distributedCPUVec&lt; double &gt; &amp;field)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8312ef49cdf4f06ef73ece9c6b42ce5e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8312ef49cdf4f06ef73ece9c6b42ce5e">dftfe::dftClass::d_preCondTotalDensityResidualVector</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_preCondTotalDensityResidualVector</div><div class="ttdef"><b>Definition</b> dft.h:1427</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a83bb13789dd8e52d36670892005e5b4f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a83bb13789dd8e52d36670892005e5b4f">dftfe::dftClass::d_magInNodalValuesRead</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_magInNodalValuesRead</div><div class="ttdef"><b>Definition</b> dft.h:1431</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8504723c176650b7be8930a2373c8a80"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8504723c176650b7be8930a2373c8a80">dftfe::dftClass::d_vcontainerVals</a></div><div class="ttdeci">std::deque&lt; distributedCPUVec&lt; double &gt; &gt; d_vcontainerVals</div><div class="ttdoc">for low rank jacobian inverse approximation</div><div class="ttdef"><b>Definition</b> dft.h:1447</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8596fcae2fb3a3d83e78fdc308f2e204"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8596fcae2fb3a3d83e78fdc308f2e204">dftfe::dftClass::readkPointData</a></div><div class="ttdeci">void readkPointData()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a86501ba5295a6b1be83a99eccd548193"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a86501ba5295a6b1be83a99eccd548193">dftfe::dftClass::d_residualPredicted</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_residualPredicted</div><div class="ttdef"><b>Definition</b> dft.h:1453</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a86543e9d7b4d803fad619e36c0d51206"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a86543e9d7b4d803fad619e36c0d51206">dftfe::dftClass::a0</a></div><div class="ttdeci">std::vector&lt; double &gt; a0</div><div class="ttdef"><b>Definition</b> dft.h:1571</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8659226718bed0ecfe02036d403b2df1"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8659226718bed0ecfe02036d403b2df1">dftfe::dftClass::d_globalTimer</a></div><div class="ttdeci">dealii::Timer d_globalTimer</div><div class="ttdef"><b>Definition</b> dft.h:1410</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8700a1fe1f162afd6f700665e2e6db01"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8700a1fe1f162afd6f700665e2e6db01">dftfe::dftClass::noRemeshRhoDataInit</a></div><div class="ttdeci">void noRemeshRhoDataInit()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a883df10abd5f57e5b6cf9c5235157bb1"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a883df10abd5f57e5b6cf9c5235157bb1">dftfe::dftClass::d_flatTopWidthsAutoMeshMove</a></div><div class="ttdeci">std::vector&lt; double &gt; d_flatTopWidthsAutoMeshMove</div><div class="ttdef"><b>Definition</b> dft.h:1061</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a89749566d78c3fb046b4eb04be544fb8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a89749566d78c3fb046b4eb04be544fb8">dftfe::dftClass::d_basisOperationsPtrElectroHost</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_basisOperationsPtrElectroHost</div><div class="ttdef"><b>Definition</b> dft.h:1227</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a89762fe9cb0be2d7822bcc5ff79de5b3"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a89762fe9cb0be2d7822bcc5ff79de5b3">dftfe::dftClass::d_atomNodeIdToChargeMap</a></div><div class="ttdeci">std::map&lt; dealii::types::global_dof_index, double &gt; d_atomNodeIdToChargeMap</div><div class="ttdoc">map of atom node number and atomic weight</div><div class="ttdef"><b>Definition</b> dft.h:1517</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8994e2a09678b7e04ef033daa1fc2483"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8994e2a09678b7e04ef033daa1fc2483">dftfe::dftClass::d_atomsDisplacementsGaussianRead</a></div><div class="ttdeci">std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; d_atomsDisplacementsGaussianRead</div><div class="ttdoc">Gaussian displacements of atoms read from file.</div><div class="ttdef"><b>Definition</b> dft.h:1037</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a89d149242d903880a0cb8e85df0137be"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a89d149242d903880a0cb8e85df0137be">dftfe::dftClass::d_nonPeriodicDensityDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_nonPeriodicDensityDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> dft.h:1200</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8a6bd750b6fb1081ac21fd53dd85d2f6"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8a6bd750b6fb1081ac21fd53dd85d2f6">dftfe::dftClass::d_domainVolume</a></div><div class="ttdeci">double d_domainVolume</div><div class="ttdoc">volume of the domain</div><div class="ttdef"><b>Definition</b> dft.h:1185</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8aeedc5b34df146be5feeeae8362e386"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8aeedc5b34df146be5feeeae8362e386">dftfe::dftClass::d_isRestartGroundStateCalcFromChk</a></div><div class="ttdeci">bool d_isRestartGroundStateCalcFromChk</div><div class="ttdef"><b>Definition</b> dft.h:1582</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8aef7a8490035bef07a7bf1ea43a1414"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8aef7a8490035bef07a7bf1ea43a1414">dftfe::dftClass::initRho</a></div><div class="ttdeci">void initRho()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8b42cd1e123e5743e525eedc04cd6bde"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8b42cd1e123e5743e525eedc04cd6bde">dftfe::dftClass::d_densityOutQuadValues</a></div><div class="ttdeci">std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_densityOutQuadValues</div><div class="ttdef"><b>Definition</b> dft.h:1415</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8b70a2acac6e535661ee2e9e47e7430b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8b70a2acac6e535661ee2e9e47e7430b">dftfe::dftClass::d_locallyRelevantDofsRhoNodal</a></div><div class="ttdeci">dealii::IndexSet d_locallyRelevantDofsRhoNodal</div><div class="ttdef"><b>Definition</b> dft.h:1276</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8c2ca368f54fbdbcfe16fcf2ab02d0c5"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8c2ca368f54fbdbcfe16fcf2ab02d0c5">dftfe::dftClass::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdoc">device eigenvectors</div><div class="ttdef"><b>Definition</b> dft.h:1402</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8c401f173a72b692faa749ec49727939"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8c401f173a72b692faa749ec49727939">dftfe::dftClass::calculateNearestAtomDistances</a></div><div class="ttdeci">void calculateNearestAtomDistances()</div><div class="ttdoc">a</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8c9b3f798b88659f406f873cc8f54f3d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8c9b3f798b88659f406f873cc8f54f3d">dftfe::dftClass::initUnmovedTriangulation</a></div><div class="ttdeci">void initUnmovedTriangulation(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;triangulation)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8ec82b2b3b0ffcddcd5d1ad0a77f946e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8ec82b2b3b0ffcddcd5d1ad0a77f946e">dftfe::dftClass::d_gradDensityOutQuadValues</a></div><div class="ttdeci">std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_gradDensityOutQuadValues</div><div class="ttdef"><b>Definition</b> dft.h:1468</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8ef1408341304ab0789c79b180e3cda4"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8ef1408341304ab0789c79b180e3cda4">dftfe::dftClass::d_nonAtomicWaveFunctions</a></div><div class="ttdeci">unsigned int d_nonAtomicWaveFunctions</div><div class="ttdoc">Number of random wavefunctions.</div><div class="ttdef"><b>Definition</b> dft.h:294</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8f42b97e9101af78bf62cecc05dbb79f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8f42b97e9101af78bf62cecc05dbb79f">dftfe::dftClass::d_gradRhoCore</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; d_gradRhoCore</div><div class="ttdef"><b>Definition</b> dft.h:1504</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a8f867325a36a9a3d434f59fbcea9eede"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a8f867325a36a9a3d434f59fbcea9eede">dftfe::dftClass::d_phiExt</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_phiExt</div><div class="ttdef"><b>Definition</b> dft.h:1485</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9156607b55d1ed375f83458c3a08fbc5"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9156607b55d1ed375f83458c3a08fbc5">dftfe::dftClass::d_constraintsPRefinedOnlyHanging</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsPRefinedOnlyHanging</div><div class="ttdef"><b>Definition</b> dft.h:1353</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a94ce80933fe52a291dbef96e3389c5d7"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a94ce80933fe52a291dbef96e3389c5d7">dftfe::dftClass::constraintsNoneEigenDataInfo</a></div><div class="ttdeci">dftUtils::constraintMatrixInfo constraintsNoneEigenDataInfo</div><div class="ttdef"><b>Definition</b> dft.h:1325</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9570883ffa4d543cd4867ba40ded0e83"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9570883ffa4d543cd4867ba40ded0e83">dftfe::dftClass::interpolateDensityNodalDataToQuadratureDataGeneral</a></div><div class="ttdeci">void interpolateDensityNodalDataToQuadratureDataGeneral(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int dofHandlerId, const unsigned int quadratureId, const distributedCPUVec&lt; double &gt; &amp;nodalField, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureGradValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureHessianValueData, const bool isEvaluateGradData=false, const bool isEvaluateHessianData=false)</div><div class="ttdoc">interpolate rho nodal data to quadrature data using FEEvaluation</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a95a8ba5326648defc9ae4c04cd3ca3e6"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a95a8ba5326648defc9ae4c04cd3ca3e6">dftfe::dftClass::compute_pdos</a></div><div class="ttdeci">void compute_pdos(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput, const std::string &amp;fileName)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a961dbed4f99c690dbb39351e57aacd8c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a961dbed4f99c690dbb39351e57aacd8c">dftfe::dftClass::d_phiTotDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_phiTotDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> dft.h:1209</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9638ae4f5312995755f856135456bb3b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9638ae4f5312995755f856135456bb3b">dftfe::dftClass::d_imageIdsTrunc</a></div><div class="ttdeci">std::vector&lt; int &gt; d_imageIdsTrunc</div><div class="ttdef"><b>Definition</b> dft.h:1097</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a97bd50af5677776dbba2b3f8bd098bd0"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a97bd50af5677776dbba2b3f8bd098bd0">dftfe::dftClass::d_locallyRelevantDofsPRefined</a></div><div class="ttdeci">dealii::IndexSet d_locallyRelevantDofsPRefined</div><div class="ttdef"><b>Definition</b> dft.h:1276</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a988133cac136e9cacf691b259e96127a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a988133cac136e9cacf691b259e96127a">dftfe::dftClass::computeRhoNodalFromPSI</a></div><div class="ttdeci">void computeRhoNodalFromPSI(bool isConsiderSpectrumSplitting)</div><div class="ttdoc">computes density nodal data from wavefunctions</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a98eaf644db48bb34b7897affbcd7e51f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a98eaf644db48bb34b7897affbcd7e51f">dftfe::dftClass::d_smearedChargeWidthMin</a></div><div class="ttdeci">const double d_smearedChargeWidthMin</div><div class="ttdoc">minimum smeared charge width</div><div class="ttdef"><b>Definition</b> dft.h:1154</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a98f8c1f5830f7e1cfffb80b097e53cd4"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a98f8c1f5830f7e1cfffb80b097e53cd4">dftfe::dftClass::getEntropicEnergy</a></div><div class="ttdeci">double getEntropicEnergy() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9a64e0f5df3846c5c98741c04e7b4066"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9a64e0f5df3846c5c98741c04e7b4066">dftfe::dftClass::d_nearestAtomDistances</a></div><div class="ttdeci">std::vector&lt; double &gt; d_nearestAtomDistances</div><div class="ttdoc">nearest atom distances for all domain atoms</div><div class="ttdef"><b>Definition</b> dft.h:1073</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9aaeb24b1fc261f4dc3ff01b0613d4cf"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9aaeb24b1fc261f4dc3ff01b0613d4cf">dftfe::dftClass::d_localVselfs</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_localVselfs</div><div class="ttdef"><b>Definition</b> dft.h:1498</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9ba8f665db9cdde48f0d7768b5863583"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9ba8f665db9cdde48f0d7768b5863583">dftfe::dftClass::d_constraintsRhoNodalOnlyHanging</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsRhoNodalOnlyHanging</div><div class="ttdef"><b>Definition</b> dft.h:1357</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9cbcac4f2a55da3cdb8f247e2418a52d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9cbcac4f2a55da3cdb8f247e2418a52d">dftfe::dftClass::d_densityResidualNodalValues</a></div><div class="ttdeci">std::vector&lt; distributedCPUVec&lt; double &gt; &gt; d_densityResidualNodalValues</div><div class="ttdef"><b>Definition</b> dft.h:1418</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9d98e71aed72faef7a00b3104d8f4efe"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9d98e71aed72faef7a00b3104d8f4efe">dftfe::dftClass::d_kohnShamDFTOperatorPtr</a></div><div class="ttdeci">KohnShamHamiltonianOperator&lt; memorySpace &gt; * d_kohnShamDFTOperatorPtr</div><div class="ttdef"><b>Definition</b> dft.h:1301</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9e28c13c4c9e471e75d1d3b63f11bd14"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9e28c13c4c9e471e75d1d3b63f11bd14">dftfe::dftClass::d_densityQuadratureId</a></div><div class="ttdeci">unsigned int d_densityQuadratureId</div><div class="ttdef"><b>Definition</b> dft.h:1214</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9eed5666c24babd2ddbbc22f2d0ddf91"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9eed5666c24babd2ddbbc22f2d0ddf91">dftfe::dftClass::d_phiPrimeSolverProblem</a></div><div class="ttdeci">poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt; d_phiPrimeSolverProblem</div><div class="ttdef"><b>Definition</b> dft.h:1290</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_a9fcbac29b3b715625df69b0283532427"><div class="ttname"><a href="classdftfe_1_1dft_class.html#a9fcbac29b3b715625df69b0283532427">dftfe::dftClass::calculateSmearedChargeWidths</a></div><div class="ttdeci">void calculateSmearedChargeWidths()</div><div class="ttdoc">a</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa00581f29262e212b41b91488fee4222"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa00581f29262e212b41b91488fee4222">dftfe::dftClass::compute_rhoOut</a></div><div class="ttdeci">void compute_rhoOut(const bool isConsiderSpectrumSplitting, const bool isGroundState=false)</div><div class="ttdoc">Computes output electron-density from wavefunctions.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa09751f6845b52d425bdbe757f1087f8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa09751f6845b52d425bdbe757f1087f8">dftfe::dftClass::totalMagnetization</a></div><div class="ttdeci">double totalMagnetization(const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;magQuadValues)</div><div class="ttdoc">Computes net magnetization from the difference of local spin densities.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa0f56e5a21608c436818c0a180af4e51"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa0f56e5a21608c436818c0a180af4e51">dftfe::dftClass::d_kohnShamDFTOperatorsInitialized</a></div><div class="ttdeci">bool d_kohnShamDFTOperatorsInitialized</div><div class="ttdef"><b>Definition</b> dft.h:1299</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa1d8f721637c84e6676435baedf97b51"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa1d8f721637c84e6676435baedf97b51">dftfe::dftClass::projectPreviousGroundStateRho</a></div><div class="ttdeci">void projectPreviousGroundStateRho()</div><div class="ttdoc">project ground state electron density from previous mesh into the new mesh to be used as initial gues...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa2db3a35f38977768e09cc214d7bcc91"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa2db3a35f38977768e09cc214d7bcc91">dftfe::dftClass::aposterioriMeshGenerate</a></div><div class="ttdeci">void aposterioriMeshGenerate()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa3a5be71d2cdfb701bbb78356468ddd4"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa3a5be71d2cdfb701bbb78356468ddd4">dftfe::dftClass::d_eigenVectorsDensityMatrixPrimeHost</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; dataTypes::number, dftfe::utils::MemorySpace::HOST &gt; d_eigenVectorsDensityMatrixPrimeHost</div><div class="ttdef"><b>Definition</b> dft.h:1386</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa3c54e2271212b2d788dc240f6dc4dab"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa3c54e2271212b2d788dc240f6dc4dab">dftfe::dftClass::d_constraintsRhoNodalInfo</a></div><div class="ttdeci">dftUtils::constraintMatrixInfo d_constraintsRhoNodalInfo</div><div class="ttdef"><b>Definition</b> dft.h:1359</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa3e7913988992c27bf416c374cc48741"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa3e7913988992c27bf416c374cc48741">dftfe::dftClass::d_BLASWrapperPtrHost</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt; &gt; d_BLASWrapperPtrHost</div><div class="ttdef"><b>Definition</b> dft.h:1242</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa44c7e39b2f8892809421fec346eb1ef"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa44c7e39b2f8892809421fec346eb1ef">dftfe::dftClass::recomputeKPointCoordinates</a></div><div class="ttdeci">void recomputeKPointCoordinates()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa6cd3e25aadba469e06f1c48f436d33a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa6cd3e25aadba469e06f1c48f436d33a">dftfe::dftClass::totalCharge</a></div><div class="ttdeci">double totalCharge(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerOfField, const distributedCPUVec&lt; double &gt; &amp;rhoNodalField)</div><div class="ttdoc">Computes total charge by integrating the electron-density.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa71b55ec13de53830302b76f043a5fbe"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa71b55ec13de53830302b76f043a5fbe">dftfe::dftClass::d_gradRhoAtomsValues</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; d_gradRhoAtomsValues</div><div class="ttdef"><b>Definition</b> dft.h:1461</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa72c6260d7536b50f1923ca41da326eb"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa72c6260d7536b50f1923ca41da326eb">dftfe::dftClass::initNoRemesh</a></div><div class="ttdeci">void initNoRemesh(const bool updateImagesAndKPointsAndVselfBins=true, const bool checkSmearedChargeWidthsForOverlap=true, const bool useSingleAtomSolutionOverride=false, const bool isMeshDeformed=false)</div><div class="ttdoc">Does KSDFT problem pre-processing steps but without remeshing.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa7b3827e6f3fe0aed010a1674ea251b9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa7b3827e6f3fe0aed010a1674ea251b9">dftfe::dftClass::d_densityResidualQuadValues</a></div><div class="ttdeci">std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_densityResidualQuadValues</div><div class="ttdef"><b>Definition</b> dft.h:1416</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa96455392f0961f9812944bbab9133a1"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa96455392f0961f9812944bbab9133a1">dftfe::dftClass::interpolateDensityNodalDataToQuadratureDataLpsp</a></div><div class="ttdeci">void interpolateDensityNodalDataToQuadratureDataLpsp(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int dofHandlerId, const unsigned int quadratureId, const distributedCPUVec&lt; double &gt; &amp;nodalField, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureGradValueData, const bool isEvaluateGradData)</div><div class="ttdoc">interpolate rho nodal data to quadrature data using FEEvaluation</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa98dec6aabc64f3712e1b95efe685928"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa98dec6aabc64f3712e1b95efe685928">dftfe::dftClass::outputWfc</a></div><div class="ttdeci">void outputWfc()</div><div class="ttdoc">write wavefunction solution fields</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aa9a022aeca3e855b9da2806bac854115"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aa9a022aeca3e855b9da2806bac854115">dftfe::dftClass::d_fvSpin1containerVals</a></div><div class="ttdeci">std::deque&lt; distributedCPUVec&lt; double &gt; &gt; d_fvSpin1containerVals</div><div class="ttdef"><b>Definition</b> dft.h:1452</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aaaef770c3b16536363a0504050eb2f36"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aaaef770c3b16536363a0504050eb2f36">dftfe::dftClass::d_imageIds</a></div><div class="ttdeci">std::vector&lt; int &gt; d_imageIds</div><div class="ttdef"><b>Definition</b> dft.h:1080</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aab20dd4296fc3debaaec6d0f088ba797"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aab20dd4296fc3debaaec6d0f088ba797">dftfe::dftClass::fermiEnergy</a></div><div class="ttdeci">double fermiEnergy</div><div class="ttdoc">fermi energy</div><div class="ttdef"><b>Definition</b> dft.h:1559</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aab44255fa568411595ffc8ddf2c278e4"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aab44255fa568411595ffc8ddf2c278e4">dftfe::dftClass::getParametersObject</a></div><div class="ttdeci">dftParameters &amp; getParametersObject() const</div><div class="ttdoc">Get reference to dftParameters object.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aac08ce58c970bc8ce9500600dd1f977e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aac08ce58c970bc8ce9500600dd1f977e">dftfe::dftClass::d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps</a></div><div class="ttdeci">std::vector&lt; double &gt; d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps</div><div class="ttdef"><b>Definition</b> dft.h:1043</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aaccec3a8909f5d2bbb9263abf5631988"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aaccec3a8909f5d2bbb9263abf5631988">dftfe::dftClass::computeTraceXtKX</a></div><div class="ttdeci">double computeTraceXtKX(unsigned int numberWaveFunctionsEstimate)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aad0be10acbd2fc3e81e8ba912893b4b4"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aad0be10acbd2fc3e81e8ba912893b4b4">dftfe::dftClass::d_netFloatingDispSinceLastBinsUpdate</a></div><div class="ttdeci">std::vector&lt; double &gt; d_netFloatingDispSinceLastBinsUpdate</div><div class="ttdef"><b>Definition</b> dft.h:1040</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aad3b062bc631436b6f970b66fb0f0eaf"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aad3b062bc631436b6f970b66fb0f0eaf">dftfe::dftClass::d_constraintsForHelmholtzRhoNodal</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsForHelmholtzRhoNodal</div><div class="ttdef"><b>Definition</b> dft.h:1349</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aae70859e90cbbab668fdba9207ced669"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aae70859e90cbbab668fdba9207ced669">dftfe::dftClass::numLevels</a></div><div class="ttdeci">unsigned int numLevels</div><div class="ttdef"><b>Definition</b> dft.h:1020</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aaef9ab3d3aeeb2138dc2026fdbb1807f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aaef9ab3d3aeeb2138dc2026fdbb1807f">dftfe::dftClass::initializeKohnShamDFTOperator</a></div><div class="ttdeci">void initializeKohnShamDFTOperator(const bool initializeCublas=true)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aafaa3608dae2d7d496d34618ea94aa14"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aafaa3608dae2d7d496d34618ea94aa14">dftfe::dftClass::d_phiInQuadValues</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; d_phiInQuadValues</div><div class="ttdef"><b>Definition</b> dft.h:1423</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aafeb484f2945e9a0ea6a998d8f58e17f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aafeb484f2945e9a0ea6a998d8f58e17f">dftfe::dftClass::d_densityTotalInValuesLpspQuad</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; d_densityTotalInValuesLpspQuad</div><div class="ttdef"><b>Definition</b> dft.h:1435</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab14771c1444085d2bbb89c7c5e062daa"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab14771c1444085d2bbb89c7c5e062daa">dftfe::dftClass::getRhoNodalSplitOut</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; getRhoNodalSplitOut() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab1493ef3ad972c851654a8ef640c73f8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab1493ef3ad972c851654a8ef640c73f8">dftfe::dftClass::matrix_free_data</a></div><div class="ttdeci">dealii::MatrixFree&lt; 3, double &gt; matrix_free_data</div><div class="ttdef"><b>Definition</b> dft.h:1218</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab1c71723b87ddd2d6f5e791b9e79a0ea"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab1c71723b87ddd2d6f5e791b9e79a0ea">dftfe::dftClass::applyMultipoleDirichletBC</a></div><div class="ttdeci">void applyMultipoleDirichletBC(const dealii::DoFHandler&lt; 3 &gt; &amp;_dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;onlyHangingNodeConstraints, dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix)</div><div class="ttdoc">Sets inhomegeneous dirichlet boundary conditions upto quadrupole for total potential constraints on n...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab1ea643191363b0c341204e8eac60076"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab1ea643191363b0c341204e8eac60076">dftfe::dftClass::compute_fermienergy</a></div><div class="ttdeci">void compute_fermienergy(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput, const double numElectronsInput)</div><div class="ttdoc">Computes Fermi-energy obtained by imposing constraint on the number of electrons.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab20867aefbbce9ac36b7d4d8d4f06ce1"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab20867aefbbce9ac36b7d4d8d4f06ce1">dftfe::dftClass::getRhoNodalOut</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; getRhoNodalOut() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab24ca6c5c00e03dfbf48ffdcdfe82180"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab24ca6c5c00e03dfbf48ffdcdfe82180">dftfe::dftClass::d_lpspQuadratureId</a></div><div class="ttdeci">unsigned int d_lpspQuadratureId</div><div class="ttdef"><b>Definition</b> dft.h:1205</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab2ca14b336c9c6a112e372277779e26e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab2ca14b336c9c6a112e372277779e26e">dftfe::dftClass::d_pspCutOffTrunc</a></div><div class="ttdeci">const double d_pspCutOffTrunc</div><div class="ttdoc">distance from the domain till which periodic images will be considered</div><div class="ttdef"><b>Definition</b> dft.h:1114</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab36b6254b95baa538706158037607f8e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab36b6254b95baa538706158037607f8e">dftfe::dftClass::getInternalEnergy</a></div><div class="ttdeci">double getInternalEnergy() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab610bb08ff662fffab80d0962a92de35"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab610bb08ff662fffab80d0962a92de35">dftfe::dftClass::d_hessianRhoAtomsValuesSeparate</a></div><div class="ttdeci">std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; d_hessianRhoAtomsValuesSeparate</div><div class="ttdef"><b>Definition</b> dft.h:1464</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab680212c1d8ada40434d71592215ba11"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab680212c1d8ada40434d71592215ba11">dftfe::dftClass::d_noConstraints</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_noConstraints</div><div class="ttdef"><b>Definition</b> dft.h:1343</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab6a9731bb5024d791410a53a9fa0c8a1"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab6a9731bb5024d791410a53a9fa0c8a1">dftfe::dftClass::d_gaussianMovePar</a></div><div class="ttdeci">meshMovementGaussianClass d_gaussianMovePar</div><div class="ttdoc">meshMovementGaussianClass object</div><div class="ttdef"><b>Definition</b> dft.h:1178</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab729b8950cb8b0bd2f6483fe4ccfa7a9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab729b8950cb8b0bd2f6483fe4ccfa7a9">dftfe::dftClass::d_nlpspQuadratureId</a></div><div class="ttdeci">unsigned int d_nlpspQuadratureId</div><div class="ttdef"><b>Definition</b> dft.h:1204</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab76fc04f101391c9ec1e698a163c0a22"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab76fc04f101391c9ec1e698a163c0a22">dftfe::dftClass::d_pseudoVLoc</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; d_pseudoVLoc</div><div class="ttdef"><b>Definition</b> dft.h:1490</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab7cee2e03b589e6f2f68ad64aff19cd6"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab7cee2e03b589e6f2f68ad64aff19cd6">dftfe::dftClass::d_eigenVectorsFlattenedHost</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; dataTypes::number, dftfe::utils::MemorySpace::HOST &gt; d_eigenVectorsFlattenedHost</div><div class="ttdef"><b>Definition</b> dft.h:1379</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab8a2284b0304e6e20d85b7ef98e379c1"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab8a2284b0304e6e20d85b7ef98e379c1">dftfe::dftClass::computeTraceXtHX</a></div><div class="ttdeci">dataTypes::number computeTraceXtHX(unsigned int numberWaveFunctionsEstimate)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ab99264a6ced16003de321e730f385e4e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ab99264a6ced16003de321e730f385e4e">dftfe::dftClass::initElectronicFields</a></div><div class="ttdeci">void initElectronicFields()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aba05e61c6786a517ce5dc07ceaa93acf"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aba05e61c6786a517ce5dc07ceaa93acf">dftfe::dftClass::getCellStress</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, double &gt; getCellStress() const</div><div class="ttdoc">Gets the current cell stress from dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aba14985a955c13b4e037c6765680b439"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aba14985a955c13b4e037c6765680b439">dftfe::dftClass::d_constraintsForTotalPotentialElectro</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsForTotalPotentialElectro</div><div class="ttdef"><b>Definition</b> dft.h:1345</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aba3562baa285a9e01c8eab511a20e79b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aba3562baa285a9e01c8eab511a20e79b">dftfe::dftClass::d_dispersionCorr</a></div><div class="ttdeci">dispersionCorrection d_dispersionCorr</div><div class="ttdef"><b>Definition</b> dft.h:1015</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aba391a33f542093d6c8f41ff3f212dd5"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aba391a33f542093d6c8f41ff3f212dd5">dftfe::dftClass::reInitializeKohnShamDFTOperator</a></div><div class="ttdeci">void reInitializeKohnShamDFTOperator()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aba84ebabab6b8725306bd973d6606e7d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aba84ebabab6b8725306bd973d6606e7d">dftfe::dftClass::d_atomLocationsInterestPseudopotential</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_atomLocationsInterestPseudopotential</div><div class="ttdef"><b>Definition</b> dft.h:1030</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aba949adc18df7b2bc1963b17a0834040"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aba949adc18df7b2bc1963b17a0834040">dftfe::dftClass::d_imagePositionsAutoMesh</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_imagePositionsAutoMesh</div><div class="ttdef"><b>Definition</b> dft.h:1034</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aba9bbb803e8872ea2620d7e7f0a4ef47"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aba9bbb803e8872ea2620d7e7f0a4ef47">dftfe::dftClass::computingTimerStandard</a></div><div class="ttdeci">dealii::TimerOutput computingTimerStandard</div><div class="ttdef"><b>Definition</b> dft.h:1406</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_abb3f57468b2002ab62deb0fcc7914f01"><div class="ttname"><a href="classdftfe_1_1dft_class.html#abb3f57468b2002ab62deb0fcc7914f01">dftfe::dftClass::d_affineTransformMesh</a></div><div class="ttdeci">meshMovementAffineTransform d_affineTransformMesh</div><div class="ttdoc">affine transformation object</div><div class="ttdef"><b>Definition</b> dft.h:1175</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_abc506b04163e4673a4cd9da9a7416c7c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#abc506b04163e4673a4cd9da9a7416c7c">dftfe::dftClass::d_pseudoVLocAtoms</a></div><div class="ttdeci">std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; d_pseudoVLocAtoms</div><div class="ttdef"><b>Definition</b> dft.h:1495</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_abcb758848bc5ed1b4cac153e9893ed0d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#abcb758848bc5ed1b4cac153e9893ed0d">dftfe::dftClass::d_gradDensityInQuadValues</a></div><div class="ttdeci">std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_gradDensityInQuadValues</div><div class="ttdef"><b>Definition</b> dft.h:1468</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_abdb9e503d2e158fc88ec518110bd0647"><div class="ttname"><a href="classdftfe_1_1dft_class.html#abdb9e503d2e158fc88ec518110bd0647">dftfe::dftClass::d_elpaScala</a></div><div class="ttdeci">elpaScalaManager * d_elpaScala</div><div class="ttdef"><b>Definition</b> dft.h:1286</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_abdec5532c4f26792a06e1753b5787100"><div class="ttname"><a href="classdftfe_1_1dft_class.html#abdec5532c4f26792a06e1753b5787100">dftfe::dftClass::d_densityInQuadValues</a></div><div class="ttdeci">std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_densityInQuadValues</div><div class="ttdef"><b>Definition</b> dft.h:1415</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_abe0de5558bf26ad09ee487d4c87e5068"><div class="ttname"><a href="classdftfe_1_1dft_class.html#abe0de5558bf26ad09ee487d4c87e5068">dftfe::dftClass::d_numEigenValues</a></div><div class="ttdeci">unsigned int d_numEigenValues</div><div class="ttdoc">Number of Kohn-Sham eigen values to be computed.</div><div class="ttdef"><b>Definition</b> dft.h:283</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_abf9fec77894364989c19acc2cd14bc21"><div class="ttname"><a href="classdftfe_1_1dft_class.html#abf9fec77894364989c19acc2cd14bc21">dftfe::dftClass::d_rhoCore</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; d_rhoCore</div><div class="ttdef"><b>Definition</b> dft.h:1502</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac043deff965a3543c591aebb476b94cb"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac043deff965a3543c591aebb476b94cb">dftfe::dftClass::d_phiPrime</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_phiPrime</div><div class="ttdef"><b>Definition</b> dft.h:1482</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac0453761dd1b5b2d060f3dee33612659"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac0453761dd1b5b2d060f3dee33612659">dftfe::dftClass::d_forceDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_forceDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> dft.h:1202</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac26846b6572f55561d77c40012d1c190"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac26846b6572f55561d77c40012d1c190">dftfe::dftClass::resetRhoNodalIn</a></div><div class="ttdeci">void resetRhoNodalIn(distributedCPUVec&lt; double &gt; &amp;OutDensity)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac440fcec5889fbe97a2b7e9e4a823986"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac440fcec5889fbe97a2b7e9e4a823986">dftfe::dftClass::scfConverged</a></div><div class="ttdeci">bool scfConverged</div><div class="ttdef"><b>Definition</b> dft.h:1587</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac46a30a04f7a7056b3b7227367d9d0fb"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac46a30a04f7a7056b3b7227367d9d0fb">dftfe::dftClass::numElectronsUp</a></div><div class="ttdeci">unsigned int numElectronsUp</div><div class="ttdef"><b>Definition</b> dft.h:1020</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac5a8e1ac17cfd38e8daf2e2ab380caea"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac5a8e1ac17cfd38e8daf2e2ab380caea">dftfe::dftClass::d_rhoOutNodalValuesDistributed</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_rhoOutNodalValuesDistributed</div><div class="ttdef"><b>Definition</b> dft.h:1428</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac735e02b3795d32f1eace4ed332dff19"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac735e02b3795d32f1eace4ed332dff19">dftfe::dftClass::outerValues</a></div><div class="ttdeci">std::map&lt; unsigned int, std::map&lt; unsigned int, std::map&lt; unsigned int, double &gt; &gt; &gt; outerValues</div><div class="ttdef"><b>Definition</b> dft.h:1163</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac898e6ba67d97e38b9be439ecabae409"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac898e6ba67d97e38b9be439ecabae409">dftfe::dftClass::l2ProjectionQuadToNodal</a></div><div class="ttdeci">void l2ProjectionQuadToNodal(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, const unsigned int dofHandlerId, const unsigned int quadratureId, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, distributedCPUVec&lt; double &gt; &amp;nodalField)</div><div class="ttdoc">l2 projection</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac8dbae492f3f47c14cde2e57048e6a2f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac8dbae492f3f47c14cde2e57048e6a2f">dftfe::dftClass::computeResidualQuadData</a></div><div class="ttdeci">double computeResidualQuadData(const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;outValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;inValues, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;residualValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;JxW, const bool computeNorm)</div><div class="ttdoc">Copies the residual residualValues=outValues-inValues.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac919adb07b374148118eff897e7b48fc"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac919adb07b374148118eff897e7b48fc">dftfe::dftClass::computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime</a></div><div class="ttdeci">void computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime(distributedCPUVec&lt; double &gt; &amp;fv, distributedCPUVec&lt; double &gt; &amp;fvSpin0, distributedCPUVec&lt; double &gt; &amp;fvSpin1)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ac94d727b8ebe8274dd9e697e2d88abc0"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ac94d727b8ebe8274dd9e697e2d88abc0">dftfe::dftClass::computeRhoNodalMassVector</a></div><div class="ttdeci">void computeRhoNodalMassVector(dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;massVec)</div><div class="ttdoc">Computes the diagonal mass matrix for rho nodal grid, used for nodal mixing.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aca759d0f3d3bd0002915a9a04fe8a568"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aca759d0f3d3bd0002915a9a04fe8a568">dftfe::dftClass::d_densityTotalOutValuesLpspQuad</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; d_densityTotalOutValuesLpspQuad</div><div class="ttdef"><b>Definition</b> dft.h:1435</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_acb2b928891df533b6eec8405dcebc2a9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#acb2b928891df533b6eec8405dcebc2a9">dftfe::dftClass::determineOrbitalFilling</a></div><div class="ttdeci">void determineOrbitalFilling()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_acb869e3a39d249b3c8a4312410d6e002"><div class="ttname"><a href="classdftfe_1_1dft_class.html#acb869e3a39d249b3c8a4312410d6e002">dftfe::dftClass::d_phiTotRhoIn</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_phiTotRhoIn</div><div class="ttdef"><b>Definition</b> dft.h:1473</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_acc7f901acaf877a9c62ba9014def0dd4"><div class="ttname"><a href="classdftfe_1_1dft_class.html#acc7f901acaf877a9c62ba9014def0dd4">dftfe::dftClass::d_controlPointLocationsCurrentMove</a></div><div class="ttdeci">std::vector&lt; dealii::Point&lt; 3 &gt; &gt; d_controlPointLocationsCurrentMove</div><div class="ttdef"><b>Definition</b> dft.h:1182</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_accb4a3bca89d442e1b58230e87b075ad"><div class="ttname"><a href="classdftfe_1_1dft_class.html#accb4a3bca89d442e1b58230e87b075ad">dftfe::dftClass::d_lpspQuadratureIdElectro</a></div><div class="ttdeci">unsigned int d_lpspQuadratureIdElectro</div><div class="ttdef"><b>Definition</b> dft.h:1207</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_acdefebabc3b1ec12db8c077c1e92b79a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#acdefebabc3b1ec12db8c077c1e92b79a">dftfe::dftClass::computeOutputDensityDirectionalDerivative</a></div><div class="ttdeci">void computeOutputDensityDirectionalDerivative(const distributedCPUVec&lt; double &gt; &amp;v, const distributedCPUVec&lt; double &gt; &amp;vSpin0, const distributedCPUVec&lt; double &gt; &amp;vSpin1, distributedCPUVec&lt; double &gt; &amp;fv, distributedCPUVec&lt; double &gt; &amp;fvSpin0, distributedCPUVec&lt; double &gt; &amp;fvSpin1)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_acedd131117e8c7213468b9bed2b5fd78"><div class="ttname"><a href="classdftfe_1_1dft_class.html#acedd131117e8c7213468b9bed2b5fd78">dftfe::dftClass::constraintsNoneEigen</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; constraintsNoneEigen</div><div class="ttdef"><b>Definition</b> dft.h:1342</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad1565e5aa7de006a87353291527c3481"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad1565e5aa7de006a87353291527c3481">dftfe::dftClass::d_generatorFlatTopWidths</a></div><div class="ttdeci">std::vector&lt; double &gt; d_generatorFlatTopWidths</div><div class="ttdoc">composite generator flat top widths for all domain atoms</div><div class="ttdef"><b>Definition</b> dft.h:1057</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad1793ad9ed5222692eebb6f1ed69c361"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad1793ad9ed5222692eebb6f1ed69c361">dftfe::dftClass::getMatrixFreeData</a></div><div class="ttdeci">const dealii::MatrixFree&lt; 3, double &gt; &amp; getMatrixFreeData() const</div><div class="ttdoc">Get matrix free data object.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad18bad34001ab8d6b15ffaaa0d0e0a13"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad18bad34001ab8d6b15ffaaa0d0e0a13">dftfe::dftClass::getLocalDofIndicesImag</a></div><div class="ttdeci">const std::vector&lt; dealii::types::global_dof_index &gt; &amp; getLocalDofIndicesImag() const</div><div class="ttdoc">Get local dofs global indices imag.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad190d0def7c316dda3afea1ade0c8440"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad190d0def7c316dda3afea1ade0c8440">dftfe::dftClass::eigenValues</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; eigenValues</div><div class="ttdef"><b>Definition</b> dft.h:1364</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad25b1640ed3e3e232caeccb6dbaab11f"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad25b1640ed3e3e232caeccb6dbaab11f">dftfe::dftClass::compute_fermienergy_constraintMagnetization</a></div><div class="ttdeci">void compute_fermienergy_constraintMagnetization(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput)</div><div class="ttdoc">Computes Fermi-energy obtained by imposing separate constraints on the number of spin-up and spin-dow...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad2a9784d708c2272e76216545465bb47"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad2a9784d708c2272e76216545465bb47">dftfe::dftClass::d_gaussianMovementAtomsNetDisplacements</a></div><div class="ttdeci">std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; d_gaussianMovementAtomsNetDisplacements</div><div class="ttdef"><b>Definition</b> dft.h:1181</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad420bf2a3e2c1ca648820f698f6ffef9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad420bf2a3e2c1ca648820f698f6ffef9">dftfe::dftClass::determineAtomsOfInterstPseudopotential</a></div><div class="ttdeci">void determineAtomsOfInterstPseudopotential(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomCoordinates)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad4499dece23f162aac7473a285733b9c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad4499dece23f162aac7473a285733b9c">dftfe::dftClass::init</a></div><div class="ttdeci">void init()</div><div class="ttdoc">Does KSDFT problem pre-processing steps including mesh generation calls.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad4a66cc1d352fca53cfbf42dd4276972"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad4a66cc1d352fca53cfbf42dd4276972">dftfe::dftClass::computeStress</a></div><div class="ttdeci">void computeStress()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad6015c848a8996fb5e284fb25d675ef2"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad6015c848a8996fb5e284fb25d675ef2">dftfe::dftClass::d_reciprocalLatticeVectors</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_reciprocalLatticeVectors</div><div class="ttdef"><b>Definition</b> dft.h:1029</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad6253bc9fcf9dc36d0efbdae2e1f0dcb"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad6253bc9fcf9dc36d0efbdae2e1f0dcb">dftfe::dftClass::compute_ldos</a></div><div class="ttdeci">void compute_ldos(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesInput, const std::string &amp;fileName)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad647b65f778c1ae924ba84eba0aa512b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad647b65f778c1ae924ba84eba0aa512b">dftfe::dftClass::numElectronsDown</a></div><div class="ttdeci">unsigned int numElectronsDown</div><div class="ttdef"><b>Definition</b> dft.h:1020</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad6b5c78f8e310ae895646006ef06ea64"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad6b5c78f8e310ae895646006ef06ea64">dftfe::dftClass::d_minDist</a></div><div class="ttdeci">double d_minDist</div><div class="ttdef"><b>Definition</b> dft.h:1076</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad76ed8f8a99211075579a5afbf0da7a8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad76ed8f8a99211075579a5afbf0da7a8">dftfe::dftClass::d_globalChargeIdToImageIdMap</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; int &gt; &gt; d_globalChargeIdToImageIdMap</div><div class="ttdoc">globalChargeId to ImageChargeId Map</div><div class="ttdef"><b>Definition</b> dft.h:1093</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad81ed2be9a6d53368eba41c3ca4767d9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad81ed2be9a6d53368eba41c3ca4767d9">dftfe::dftClass::localProc_dof_indicesReal</a></div><div class="ttdeci">std::vector&lt; dealii::types::global_dof_index &gt; localProc_dof_indicesReal</div><div class="ttdef"><b>Definition</b> dft.h:1279</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad8f2cb515d949051884ff0079a5802f0"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad8f2cb515d949051884ff0079a5802f0">dftfe::dftClass::d_tempEigenVec</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_tempEigenVec</div><div class="ttdef"><b>Definition</b> dft.h:1580</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ad91780dc421439e559d181043163c3dc"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ad91780dc421439e559d181043163c3dc">dftfe::dftClass::forcePtr</a></div><div class="ttdeci">forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; * forcePtr</div><div class="ttdef"><b>Definition</b> dft.h:1283</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_adadb52f82725a15c06a575cf7630c9e9"><div class="ttname"><a href="classdftfe_1_1dft_class.html#adadb52f82725a15c06a575cf7630c9e9">dftfe::dftClass::writeBands</a></div><div class="ttdeci">void writeBands()</div><div class="ttdoc">write the KS eigen values for given BZ sampling/path</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_adb2d91b0d8e528fc126f2d6f2c6a12bd"><div class="ttname"><a href="classdftfe_1_1dft_class.html#adb2d91b0d8e528fc126f2d6f2c6a12bd">dftfe::dftClass::d_tolReached</a></div><div class="ttdeci">bool d_tolReached</div><div class="ttdef"><b>Definition</b> dft.h:1457</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_adc0168fbf67ed4d6548d763260237372"><div class="ttname"><a href="classdftfe_1_1dft_class.html#adc0168fbf67ed4d6548d763260237372">dftfe::dftClass::normalizeRhoOutQuadValues</a></div><div class="ttdeci">void normalizeRhoOutQuadValues()</div><div class="ttdoc">normalize the output electron density in each scf</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_adc7fd80efeaa869d464a2c5d2705b130"><div class="ttname"><a href="classdftfe_1_1dft_class.html#adc7fd80efeaa869d464a2c5d2705b130">dftfe::dftClass::moveMeshToAtoms</a></div><div class="ttdeci">void moveMeshToAtoms(dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulationMove, dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulationSerial, bool reuseFlag=false, bool moveSubdivided=false)</div><div class="ttdoc">moves the triangulation vertices using Gaussians such that the all atoms are on triangulation vertice...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_adcb8429c36c6b93accfa018a473a4761"><div class="ttname"><a href="classdftfe_1_1dft_class.html#adcb8429c36c6b93accfa018a473a4761">dftfe::dftClass::d_pspCutOff</a></div><div class="ttdeci">double d_pspCutOff</div><div class="ttdoc">distance from the domain till which periodic images will be considered</div><div class="ttdef"><b>Definition</b> dft.h:1111</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_add2ffcb7c3b99a19904aee11f557b902"><div class="ttname"><a href="classdftfe_1_1dft_class.html#add2ffcb7c3b99a19904aee11f557b902">dftfe::dftClass::getCellVolume</a></div><div class="ttdeci">double getCellVolume() const</div><div class="ttdoc">Gets the current cell volume.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_add854078fa83e7a8462373923c4d4ea0"><div class="ttname"><a href="classdftfe_1_1dft_class.html#add854078fa83e7a8462373923c4d4ea0">dftfe::dftClass::loadTriaInfoAndRhoNodalData</a></div><div class="ttdeci">void loadTriaInfoAndRhoNodalData()</div><div class="ttdoc">load triangulation information rho quadrature data from checkpoint file for restarted run</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_add96c634324105cb6147b9bd83d37b82"><div class="ttname"><a href="classdftfe_1_1dft_class.html#add96c634324105cb6147b9bd83d37b82">dftfe::dftClass::d_vselfFieldGateauxDerStrainFDBins</a></div><div class="ttdeci">std::vector&lt; distributedCPUVec&lt; double &gt; &gt; d_vselfFieldGateauxDerStrainFDBins</div><div class="ttdef"><b>Definition</b> dft.h:1525</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ade7a232c78ea7c5bd06380e4e780d6a8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ade7a232c78ea7c5bd06380e4e780d6a8">dftfe::dftClass::d_fvSpin0containerVals</a></div><div class="ttdeci">std::deque&lt; distributedCPUVec&lt; double &gt; &gt; d_fvSpin0containerVals</div><div class="ttdef"><b>Definition</b> dft.h:1450</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae004efa3ef575a475cbe15f405039244"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae004efa3ef575a475cbe15f405039244">dftfe::dftClass::d_autoMesh</a></div><div class="ttdeci">unsigned int d_autoMesh</div><div class="ttdef"><b>Definition</b> dft.h:1171</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae05e3d3e395a0c7195a408905abd5b30"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae05e3d3e395a0c7195a408905abd5b30">dftfe::dftClass::writeGSElectronDensity</a></div><div class="ttdeci">virtual void writeGSElectronDensity(const std::string Path) const</div><div class="ttdoc">writes quadrature grid information and associated spin-up and spin-down electron-density for post-pro...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae0a2c45d4c0ca616abdac0e61ad686fc"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae0a2c45d4c0ca616abdac0e61ad686fc">dftfe::dftClass::d_bQuadAtomIdsAllAtomsImages</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; d_bQuadAtomIdsAllAtomsImages</div><div class="ttdef"><b>Definition</b> dft.h:1131</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae38cfe44dca47e54a58bbf28dfb40f91"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae38cfe44dca47e54a58bbf28dfb40f91">dftfe::dftClass::getLocalProcDofIndicesImag</a></div><div class="ttdeci">const std::vector&lt; dealii::types::global_dof_index &gt; &amp; getLocalProcDofIndicesImag() const</div><div class="ttdoc">Get local dofs local proc indices imag.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae43955efb442c0e0402047876577cad7"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae43955efb442c0e0402047876577cad7">dftfe::dftClass::locally_relevant_dofsEigen</a></div><div class="ttdeci">dealii::IndexSet locally_relevant_dofsEigen</div><div class="ttdef"><b>Definition</b> dft.h:1275</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae43a01811776419d36056b4532045342"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae43a01811776419d36056b4532045342">dftfe::dftClass::locally_relevant_dofs</a></div><div class="ttdeci">dealii::IndexSet locally_relevant_dofs</div><div class="ttdef"><b>Definition</b> dft.h:1275</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae640a2abd1c3f9a6df5e9af53b82ec78"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae640a2abd1c3f9a6df5e9af53b82ec78">dftfe::dftClass::computeMaximumHighestOccupiedStateResidualNorm</a></div><div class="ttdeci">double computeMaximumHighestOccupiedStateResidualNorm(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;residualNormWaveFunctionsAllkPoints, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesAllkPoints, const double _fermiEnergy)</div><div class="ttdoc">compute the maximum of the residual norm of the highest occupied state among all k points</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae6772f3b8e1aab08b3ee0aaac1b5b0d8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae6772f3b8e1aab08b3ee0aaac1b5b0d8">dftfe::dftClass::d_helmholtzDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_helmholtzDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> dft.h:1212</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae6c13f8b6820e72ffa664d1c9397791b"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae6c13f8b6820e72ffa664d1c9397791b">dftfe::dftClass::d_binsStartDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_binsStartDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> dft.h:1213</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae7b278acb1eb7b10283318cc2c4e6a5c"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae7b278acb1eb7b10283318cc2c4e6a5c">dftfe::dftClass::initPseudoPotentialAll</a></div><div class="ttdeci">void initPseudoPotentialAll(const bool updateNonlocalSparsity=true)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae96dd08c6eb726f53ed6a7d58e9125be"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae96dd08c6eb726f53ed6a7d58e9125be">dftfe::dftClass::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> dft.h:1273</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_ae9ca1006bcbd6e8000f25bc4c7cbc9e0"><div class="ttname"><a href="classdftfe_1_1dft_class.html#ae9ca1006bcbd6e8000f25bc4c7cbc9e0">dftfe::dftClass::d_bQuadAtomIdsAllAtoms</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; d_bQuadAtomIdsAllAtoms</div><div class="ttdoc">non-intersecting smeared charges atom ids of all atoms at quad points</div><div class="ttdef"><b>Definition</b> dft.h:1127</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aea2892e87aee873c511a8b20e573644a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aea2892e87aee873c511a8b20e573644a">dftfe::dftClass::radValues</a></div><div class="ttdeci">std::map&lt; unsigned int, std::map&lt; unsigned int, std::map&lt; unsigned int, alglib::spline1dinterpolant &gt; &gt; &gt; radValues</div><div class="ttdef"><b>Definition</b> dft.h:1160</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aeaf41a588180be4774af860c798160c3"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aeaf41a588180be4774af860c798160c3">dftfe::dftClass::atomTypes</a></div><div class="ttdeci">std::set&lt; unsigned int &gt; atomTypes</div><div class="ttdef"><b>Definition</b> dft.h:1021</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aeb1755ca41f944220cb7eda37e71dfd7"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aeb1755ca41f944220cb7eda37e71dfd7">dftfe::dftClass::d_dftParamsPtr</a></div><div class="ttdeci">dftParameters * d_dftParamsPtr</div><div class="ttdoc">dftParameters object</div><div class="ttdef"><b>Definition</b> dft.h:1533</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aec3dcbf0cf1a7c84a51e18452aaa02f0"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aec3dcbf0cf1a7c84a51e18452aaa02f0">dftfe::dftClass::getAtomLocationsFrac</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; getAtomLocationsFrac() const</div><div class="ttdoc">Gets the current atom Locations in fractional form from dftClass (only applicable for periodic and se...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aec55133801f74f3e5ea54bc7df5d8b92"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aec55133801f74f3e5ea54bc7df5d8b92">dftfe::dftClass::d_vSpin1containerVals</a></div><div class="ttdeci">std::deque&lt; distributedCPUVec&lt; double &gt; &gt; d_vSpin1containerVals</div><div class="ttdef"><b>Definition</b> dft.h:1451</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aeca29d52a809fbaa8ebebfdf89778796"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aeca29d52a809fbaa8ebebfdf89778796">dftfe::dftClass::getTotalChargeforRhoSplit</a></div><div class="ttdeci">double getTotalChargeforRhoSplit()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aed13f777722756e2c6c8ec50345098a8"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aed13f777722756e2c6c8ec50345098a8">dftfe::dftClass::kohnShamEigenSpaceComputeNSCF</a></div><div class="ttdeci">void kohnShamEigenSpaceComputeNSCF(const unsigned int spinType, const unsigned int kPointIndex, KohnShamHamiltonianOperator&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;kohnShamDFTEigenOperator, chebyshevOrthogonalizedSubspaceIterationSolver &amp;subspaceIterationSolver, std::vector&lt; double &gt; &amp;residualNormWaveFunctions, unsigned int ipass)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aed1fbb745aa0bf8b74bafe367794931a"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aed1fbb745aa0bf8b74bafe367794931a">dftfe::dftClass::interpolateElectroNodalDataToQuadratureDataGeneral</a></div><div class="ttdeci">void interpolateElectroNodalDataToQuadratureDataGeneral(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int dofHandlerId, const unsigned int quadratureId, const distributedCPUVec&lt; double &gt; &amp;nodalField, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureValueData, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadratureGradValueData, const bool isEvaluateGradData=false)</div><div class="ttdoc">interpolate nodal data to quadrature data using FEEvaluation</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aed9a70dfc8304ae446ba8e33e85b1b0d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aed9a70dfc8304ae446ba8e33e85b1b0d">dftfe::dftClass::d_mixingScheme</a></div><div class="ttdeci">MixingScheme d_mixingScheme</div><div class="ttdef"><b>Definition</b> dft.h:1424</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aede871a660ba81cfd15a278b0d2f6d5d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aede871a660ba81cfd15a278b0d2f6d5d">dftfe::dftClass::d_gradDensityTotalOutValuesLpspQuad</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; d_gradDensityTotalOutValuesLpspQuad</div><div class="ttdef"><b>Definition</b> dft.h:1436</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aef0c823cff5dab701dea490607d51364"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aef0c823cff5dab701dea490607d51364">dftfe::dftClass::getAtomLocationsCart</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; getAtomLocationsCart() const</div><div class="ttdoc">Gets the current atom Locations in cartesian form (origin at center of domain) from dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aef610773dc9874b384d1f83a04cb33b0"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aef610773dc9874b384d1f83a04cb33b0">dftfe::dftClass::d_gradbQuadValuesAllAtoms</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; d_gradbQuadValuesAllAtoms</div><div class="ttdoc">non-intersecting smeared charge gradients of all atoms at quad points</div><div class="ttdef"><b>Definition</b> dft.h:1124</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aef8ce36a5ec9aa30f121f6bbea3fc519"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aef8ce36a5ec9aa30f121f6bbea3fc519">dftfe::dftClass::clearRhoData</a></div><div class="ttdeci">void clearRhoData()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_af01a791c3ea81dbb4bac3494da1f4432"><div class="ttname"><a href="classdftfe_1_1dft_class.html#af01a791c3ea81dbb4bac3494da1f4432">dftfe::dftClass::d_dispClosestTriaVerticesToAtoms</a></div><div class="ttdeci">std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; d_dispClosestTriaVerticesToAtoms</div><div class="ttdef"><b>Definition</b> dft.h:1546</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_af1612ad0f3be5f09edd19c311d77617e"><div class="ttname"><a href="classdftfe_1_1dft_class.html#af1612ad0f3be5f09edd19c311d77617e">dftfe::dftClass::FE</a></div><div class="ttdeci">dealii::FESystem&lt; 3 &gt; FE</div><div class="ttdef"><b>Definition</b> dft.h:1193</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_af39f672c0162e54c077e279ccb2e7c31"><div class="ttname"><a href="classdftfe_1_1dft_class.html#af39f672c0162e54c077e279ccb2e7c31">dftfe::dftClass::d_smearedChargeScaling</a></div><div class="ttdeci">std::vector&lt; double &gt; d_smearedChargeScaling</div><div class="ttdoc">smeared charge normalization scaling for all domain atoms</div><div class="ttdef"><b>Definition</b> dft.h:1067</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_af69baadfb432ba5cece287bf80f80786"><div class="ttname"><a href="classdftfe_1_1dft_class.html#af69baadfb432ba5cece287bf80f80786">dftfe::dftClass::d_bCellNonTrivialAtomIdsBins</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &gt; d_bCellNonTrivialAtomIdsBins</div><div class="ttdef"><b>Definition</b> dft.h:1141</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_af6e9eb7392e7f564fa7fcfadf8a7460d"><div class="ttname"><a href="classdftfe_1_1dft_class.html#af6e9eb7392e7f564fa7fcfadf8a7460d">dftfe::dftClass::d_gllQuadratureId</a></div><div class="ttdeci">unsigned int d_gllQuadratureId</div><div class="ttdef"><b>Definition</b> dft.h:1208</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_af71ecf376d25fdb65bfa47b974b70426"><div class="ttname"><a href="classdftfe_1_1dft_class.html#af71ecf376d25fdb65bfa47b974b70426">dftfe::dftClass::numElectrons</a></div><div class="ttdeci">unsigned int numElectrons</div><div class="ttdef"><b>Definition</b> dft.h:1020</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_af80af253ca8d462a2cb4ebbf8ebb9f67"><div class="ttname"><a href="classdftfe_1_1dft_class.html#af80af253ca8d462a2cb4ebbf8ebb9f67">dftfe::dftClass::set</a></div><div class="ttdeci">void set()</div><div class="ttdoc">atomic system pre-processing steps.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_afd04ff21f10629adaafeb29024498f73"><div class="ttname"><a href="classdftfe_1_1dft_class.html#afd04ff21f10629adaafeb29024498f73">dftfe::dftClass::d_basisOperationsPtrHost</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_basisOperationsPtrHost</div><div class="ttdef"><b>Definition</b> dft.h:1223</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aff4daedf36758aef9b149c0a6c66c311"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aff4daedf36758aef9b149c0a6c66c311">dftfe::dftClass::dofHandlerEigen</a></div><div class="ttdeci">dealii::DoFHandler&lt; 3 &gt; dofHandlerEigen</div><div class="ttdef"><b>Definition</b> dft.h:1194</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aff6000c0ae43ca8326bc61e71262ad82"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aff6000c0ae43ca8326bc61e71262ad82">dftfe::dftClass::d_sparsityPatternQuadratureId</a></div><div class="ttdeci">unsigned int d_sparsityPatternQuadratureId</div><div class="ttdef"><b>Definition</b> dft.h:1216</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html_aff851f165c260fe9e3df0f69d73f3427"><div class="ttname"><a href="classdftfe_1_1dft_class.html#aff851f165c260fe9e3df0f69d73f3427">dftfe::dftClass::d_quadrupole</a></div><div class="ttdeci">std::vector&lt; double &gt; d_quadrupole</div><div class="ttdef"><b>Definition</b> dft.h:1441</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></div><div class="ttdoc">Overloads dealii's distribute and distribute_local_to_global functions associated with constraints cl...</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></div><div class="ttdoc">Calculates dispersion correction to energy, force and stress.</div><div class="ttdef"><b>Definition</b> dftd.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></div><div class="ttdoc">Manager class for ELPA and ScaLAPACK.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html"><div class="ttname"><a href="classdftfe_1_1force_class.html">dftfe::forceClass</a></div><div class="ttdoc">computes configurational forces in KSDFT</div><div class="ttdef"><b>Definition</b> force.h:52</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a></div><div class="ttdoc">poisson solver problem class template. template parameter FEOrderElectro is the finite element polyno...</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_affine_transform_html"><div class="ttname"><a href="classdftfe_1_1mesh_movement_affine_transform.html">dftfe::meshMovementAffineTransform</a></div><div class="ttdoc">Class to update triangulation under affine transformation.</div><div class="ttdef"><b>Definition</b> meshMovementAffineTransform.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_gaussian_class_html"><div class="ttname"><a href="classdftfe_1_1mesh_movement_gaussian_class.html">dftfe::meshMovementGaussianClass</a></div><div class="ttdoc">Class to move triangulation nodes using Gaussian functions attached to control points.</div><div class="ttdef"><b>Definition</b> meshMovementGaussian.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a></div><div class="ttdoc">density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculation...</div><div class="ttdef"><b>Definition</b> symmetry.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></div><div class="ttdoc">This class generates and stores adaptive finite element meshes for the real-space dft problem.</div><div class="ttdef"><b>Definition</b> triangulationManager.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="aconstraint_matrix_info_8h_html"><div class="ttname"><a href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a></div></div>
+<div class="ttc" id="aconstraint_matrix_info_device_8h_html"><div class="ttname"><a href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a></div></div>
+<div class="ttc" id="adealii_linear_solver_8h_html"><div class="ttname"><a href="dealii_linear_solver_8h.html">dealiiLinearSolver.h</a></div></div>
+<div class="ttc" id="adevice_direct_c_c_l_wrapper_8h_html"><div class="ttname"><a href="device_direct_c_c_l_wrapper_8h.html">deviceDirectCCLWrapper.h</a></div></div>
+<div class="ttc" id="adevice_kernels_generic_8h_html"><div class="ttname"><a href="device_kernels_generic_8h.html">deviceKernelsGeneric.h</a></div></div>
+<div class="ttc" id="adft_base_8h_html"><div class="ttname"><a href="dft_base_8h.html">dftBase.h</a></div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="adftd_8h_html"><div class="ttname"><a href="dftd_8h.html">dftd.h</a></div></div>
+<div class="ttc" id="aeigen_solver_8h_html"><div class="ttname"><a href="eigen_solver_8h.html">eigenSolver.h</a></div></div>
+<div class="ttc" id="aelpa_scala_manager_8h_html"><div class="ttname"><a href="elpa_scala_manager_8h.html">elpaScalaManager.h</a></div></div>
+<div class="ttc" id="aexc_manager_8h_html"><div class="ttname"><a href="exc_manager_8h.html">excManager.h</a></div></div>
+<div class="ttc" id="aforce_8h_html"><div class="ttname"><a href="force_8h.html">force.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="akerker_solver_problem_8h_html"><div class="ttname"><a href="kerker_solver_problem_8h.html">kerkerSolverProblem.h</a></div></div>
+<div class="ttc" id="akerker_solver_problem_device_8h_html"><div class="ttname"><a href="kerker_solver_problem_device_8h.html">kerkerSolverProblemDevice.h</a></div></div>
+<div class="ttc" id="alinear_solver_c_g_device_8h_html"><div class="ttname"><a href="linear_solver_c_g_device_8h.html">linearSolverCGDevice.h</a></div></div>
+<div class="ttc" id="amesh_movement_affine_transform_8h_html"><div class="ttname"><a href="mesh_movement_affine_transform_8h.html">meshMovementAffineTransform.h</a></div></div>
+<div class="ttc" id="amesh_movement_gaussian_8h_html"><div class="ttname"><a href="mesh_movement_gaussian_8h.html">meshMovementGaussian.h</a></div></div>
+<div class="ttc" id="amixing_class_8h_html"><div class="ttname"><a href="mixing_class_8h.html">mixingClass.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_ae16b50f6fbf917006c2e4078cf81e274"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dftfe::dataTypes::number</a></div><div class="ttdeci">double number</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:44</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6eb5a6a7b90fcfe5728075ad0ac84961"><div class="ttname"><a href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></div><div class="ttdeci">dealii::LinearAlgebra::distributed::Vector&lt; elem_type, dealii::MemorySpace::Host &gt; distributedCPUVec</div><div class="ttdef"><b>Definition</b> headers.h:97</div></div>
+<div class="ttc" id="aoncv_class_8h_html"><div class="ttname"><a href="oncv_class_8h.html">oncvClass.h</a></div></div>
+<div class="ttc" id="apoisson_solver_problem_8h_html"><div class="ttname"><a href="poisson_solver_problem_8h.html">poissonSolverProblem.h</a></div></div>
+<div class="ttc" id="apoisson_solver_problem_device_8h_html"><div class="ttname"><a href="poisson_solver_problem_device_8h.html">poissonSolverProblemDevice.h</a></div></div>
+<div class="ttc" id="atriangulation_manager_8h_html"><div class="ttname"><a href="triangulation_manager_8h.html">triangulationManager.h</a></div></div>
+<div class="ttc" id="avself_bins_manager_8h_html"><div class="ttname"><a href="vself_bins_manager_8h.html">vselfBinsManager.h</a></div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="contents">
+<div class="textblock"><code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;tuple&gt;</code><br />
+<code>#include &lt;deal.II/base/tensor_function.h&gt;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+</div>
+<p><a href="dft_base_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">abstract base class for dft  <a href="classdftfe_1_1dft_base.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftBase.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="dft_base_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef dftBase_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define dftBase_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;tuple&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;deal.II/base/tensor_function.h&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @brief abstract base class for dft</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00033" data-start="{" data-end="};">
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html">   33</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     * @brief This is required to correctly delete the derived class object</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * through the base class ptr</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a4dafda7f84155a31232f9f486c007988">   40</a></span>    <span class="keyword">virtual</span> <a class="code hl_function" href="classdftfe_1_1dft_base.html#a4dafda7f84155a31232f9f486c007988">~dftBase</a>(){};</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#abc1f4594ddf0955da8e160b054e44a38">   43</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#abc1f4594ddf0955da8e160b054e44a38">set</a>() = 0;</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a958ca745a65c58b46a4adc933494d354">   46</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a958ca745a65c58b46a4adc933494d354">init</a>() = 0;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span> </div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a6a270166bb2f8dabcefa1cb7fabe58f9">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a6a270166bb2f8dabcefa1cb7fabe58f9">run</a>() = 0;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#addd8918b0a2b31a20979686ab946375e">   52</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#addd8918b0a2b31a20979686ab946375e">writeMesh</a>() = 0;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a141f823163a2e85369902c4b9dd67b1a">   55</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a141f823163a2e85369902c4b9dd67b1a">updateAtomPositionsAndMoveMesh</a>(</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalAtomsDisplacements</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">maxJacobianRatioFactor</a>         = 1.25,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsOverride</a> = <span class="keyword">false</span>) = 0;</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment"></span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     *@brief Deforms the domain by the given deformation gradient and reinitializes the</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * dftClass datastructures.</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a4d292401c658852ccec9289136cd4a61">   65</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a4d292401c658852ccec9289136cd4a61">deformDomain</a>(<span class="keyword">const</span> dealii::Tensor&lt;2, 3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">deformationGradient</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfPerturbationUpdateForStress</a>   = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsInitialGuess</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">print</a>                              = <span class="keyword">true</span>) = 0;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <span class="keyword">virtual</span> std::tuple&lt;bool, double&gt;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#abd320fa08778b4b1bc46e837b5f1ccbb">   72</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#abd320fa08778b4b1bc46e837b5f1ccbb">solve</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeForces</a>                   = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classdftfe_1_1dft_base.html#a6b9faf3b6e83f93f4871b6cd2ed5fac6">computeStress</a>                   = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isRestartGroundStateCalcFromChk</a> = <span class="keyword">false</span>) = 0;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a6b9faf3b6e83f93f4871b6cd2ed5fac6">   77</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a6b9faf3b6e83f93f4871b6cd2ed5fac6">computeStress</a>() = 0;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#ab876a152d60a2dcd491f5f308226d947">   80</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#ab876a152d60a2dcd491f5f308226d947">trivialSolveForStress</a>() = 0;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span> </div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>    <span class="keyword">virtual</span> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a01e8b55e51c7a8990185951e6341fa9d">   83</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a01e8b55e51c7a8990185951e6341fa9d">getInternalEnergy</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    <span class="keyword">virtual</span> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a9ac9d5a46e02de6f0ad10b2e430d563a">   86</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a9ac9d5a46e02de6f0ad10b2e430d563a">getEntropicEnergy</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <span class="keyword">virtual</span> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#ac80b75566ece1b6ef1f1b3dc05407d4f">   89</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#ac80b75566ece1b6ef1f1b3dc05407d4f">getFreeEnergy</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span> </div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>    <span class="keyword">virtual</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a4b49c03e2c305ce7319a1f2dda1483df">   92</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a4b49c03e2c305ce7319a1f2dda1483df">getRhoNodalOut</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span> </div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <span class="keyword">virtual</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a28c0349208b040d8e5401e9e70f4e653">   95</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a28c0349208b040d8e5401e9e70f4e653">getRhoNodalSplitOut</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span> </div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>    <span class="keyword">virtual</span> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#ac755de640ef6723cdeb031e038b580b9">   98</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#ac755de640ef6723cdeb031e038b580b9">getTotalChargeforRhoSplit</a>() = 0;</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#afb55667a7521ffe8a6b6aebce139ebc3">  101</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#afb55667a7521ffe8a6b6aebce139ebc3">resetRhoNodalIn</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">OutDensity</a>) = 0;</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span> </div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a62350a0841630fdbebac2931d15439da">  104</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a62350a0841630fdbebac2931d15439da">resetRhoNodalSplitIn</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">OutDensity</a>) = 0;</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment"></span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     * @brief Gets the current atom Locations in cartesian form</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     * (origin at center of domain) from dftClass</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    <span class="keyword">virtual</span> std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a7d88b379db559eaeb4bf4a91e66567c5">  111</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a7d88b379db559eaeb4bf4a91e66567c5">getAtomLocationsCart</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment"></span> </div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * @brief Gets the current atom Locations in fractional form</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     * from dftClass (only applicable for periodic and semi-periodic BCs)</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>    <span class="keyword">virtual</span> std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a4263546ddfcd61bbd9a0b02d2e731c57">  118</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a4263546ddfcd61bbd9a0b02d2e731c57">getAtomLocationsFrac</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span> </div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment"></span> </div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     * @brief Gets the current cell lattice vectors</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">     *  @return std::vector&lt;std::vector&lt;double&gt;&gt; 3 \times 3 matrix,lattice[i][j]</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     *  corresponds to jth component of ith lattice vector</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    <span class="keyword">virtual</span> std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#ae8894911ab9825182f4c062b5ad619e0">  129</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#ae8894911ab9825182f4c062b5ad619e0">getCell</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment"></span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">     * @brief Gets the current cell volume</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>    <span class="keyword">virtual</span> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a9be899150f9aef815cc7870d21d7dd0d">  136</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a9be899150f9aef815cc7870d21d7dd0d">getCellVolume</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment"></span> </div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">     * @brief Gets the current atom types from dftClass</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>    <span class="keyword">virtual</span> std::set&lt;unsigned int&gt;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a901acff26b3f2059540ae6a9a50331f7">  142</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a901acff26b3f2059540ae6a9a50331f7">getAtomTypes</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment"></span> </div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">     * @brief Gets the current atomic forces (configurational forces) from dftClass</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>    <span class="keyword">virtual</span> std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#ab4c604becc53153486be44ef1eb17c24">  148</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#ab4c604becc53153486be44ef1eb17c24">getForceonAtoms</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span> </div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment"></span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">     * @brief Gets the current cell stress from dftClass</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    <span class="keyword">virtual</span> dealii::Tensor&lt;2, 3, double&gt;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#af42b1f2a799a1c16d2a71770b9b656bb">  155</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#af42b1f2a799a1c16d2a71770b9b656bb">getCellStress</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment"></span> </div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">     * @brief Get reference to dftParameters object</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>    <span class="keyword">virtual</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a0c4905daf2f1014991196d1711a3c3d2">  161</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a0c4905daf2f1014991196d1711a3c3d2">getParametersObject</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment"></span> </div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">     * @brief writes the current domain bounding vectors and atom coordinates to files, which are required for</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     * geometry relaxation restart</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment"></span> </div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a73d4175a99cc0ab5375bc71e46aea450">  169</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a73d4175a99cc0ab5375bc71e46aea450">writeDomainAndAtomCoordinates</a>() = 0;</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span> </div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment"></span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">     * @brief writes the current domain bounding vectors and atom coordinates to files for</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">     * structural optimization and dynamics restarts. The coordinates are stored</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">     * as: 1. fractional for semi-periodic/periodic 2. Cartesian for</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">     * non-periodic.</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">     * @param[in] Path The folder path to store the atom coordinates required</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">     * during restart.</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#ac7b6118827a36904146178af3426c3ef">  181</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#ac7b6118827a36904146178af3426c3ef">writeDomainAndAtomCoordinates</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span> </div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment"></span> </div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">     * @brief writes atomistics data for subsequent post-processing. Related to</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">     * WRITE STRUCTURE ENERGY FORCES DATA POST PROCESS input parameter.</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">     * @param[in] Path The folder path to store the atomistics data.</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#aba7ac87ecba1851b2f38bd313c14b8dc">  190</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#aba7ac87ecba1851b2f38bd313c14b8dc">writeStructureEnergyForcesDataPostProcess</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment"></span> </div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">     * @brief writes quadrature grid information and associated spin-up</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">     * and spin-down electron-density for post-processing</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">     * @param[in] Path The folder path to store the atomistics data.</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_base.html#a81e929d95a1e7eef56246ccb57fe7ceb">  198</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_base.html#a81e929d95a1e7eef56246ccb57fe7ceb">writeGSElectronDensity</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>  };</div>
+</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span> </div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span> </div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html"><div class="ttname"><a href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></div><div class="ttdoc">abstract base class for dft</div><div class="ttdef"><b>Definition</b> dftBase.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a01e8b55e51c7a8990185951e6341fa9d"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a01e8b55e51c7a8990185951e6341fa9d">dftfe::dftBase::getInternalEnergy</a></div><div class="ttdeci">virtual double getInternalEnergy() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a0c4905daf2f1014991196d1711a3c3d2"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a0c4905daf2f1014991196d1711a3c3d2">dftfe::dftBase::getParametersObject</a></div><div class="ttdeci">virtual dftParameters &amp; getParametersObject() const =0</div><div class="ttdoc">Get reference to dftParameters object.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a141f823163a2e85369902c4b9dd67b1a"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a141f823163a2e85369902c4b9dd67b1a">dftfe::dftBase::updateAtomPositionsAndMoveMesh</a></div><div class="ttdeci">virtual void updateAtomPositionsAndMoveMesh(const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;globalAtomsDisplacements, const double maxJacobianRatioFactor=1.25, const bool useSingleAtomSolutionsOverride=false)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a28c0349208b040d8e5401e9e70f4e653"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a28c0349208b040d8e5401e9e70f4e653">dftfe::dftBase::getRhoNodalSplitOut</a></div><div class="ttdeci">virtual distributedCPUVec&lt; double &gt; getRhoNodalSplitOut() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a4263546ddfcd61bbd9a0b02d2e731c57"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a4263546ddfcd61bbd9a0b02d2e731c57">dftfe::dftBase::getAtomLocationsFrac</a></div><div class="ttdeci">virtual std::vector&lt; std::vector&lt; double &gt; &gt; getAtomLocationsFrac() const =0</div><div class="ttdoc">Gets the current atom Locations in fractional form from dftClass (only applicable for periodic and se...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a4b49c03e2c305ce7319a1f2dda1483df"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a4b49c03e2c305ce7319a1f2dda1483df">dftfe::dftBase::getRhoNodalOut</a></div><div class="ttdeci">virtual distributedCPUVec&lt; double &gt; getRhoNodalOut() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a4d292401c658852ccec9289136cd4a61"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a4d292401c658852ccec9289136cd4a61">dftfe::dftBase::deformDomain</a></div><div class="ttdeci">virtual void deformDomain(const dealii::Tensor&lt; 2, 3, double &gt; &amp;deformationGradient, const bool vselfPerturbationUpdateForStress=false, const bool useSingleAtomSolutionsInitialGuess=false, const bool print=true)=0</div><div class="ttdoc">Deforms the domain by the given deformation gradient and reinitializes the dftClass datastructures.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a4dafda7f84155a31232f9f486c007988"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a4dafda7f84155a31232f9f486c007988">dftfe::dftBase::~dftBase</a></div><div class="ttdeci">virtual ~dftBase()</div><div class="ttdoc">This is required to correctly delete the derived class object through the base class ptr.</div><div class="ttdef"><b>Definition</b> dftBase.h:40</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a62350a0841630fdbebac2931d15439da"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a62350a0841630fdbebac2931d15439da">dftfe::dftBase::resetRhoNodalSplitIn</a></div><div class="ttdeci">virtual void resetRhoNodalSplitIn(distributedCPUVec&lt; double &gt; &amp;OutDensity)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a6a270166bb2f8dabcefa1cb7fabe58f9"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a6a270166bb2f8dabcefa1cb7fabe58f9">dftfe::dftBase::run</a></div><div class="ttdeci">virtual void run()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a6b9faf3b6e83f93f4871b6cd2ed5fac6"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a6b9faf3b6e83f93f4871b6cd2ed5fac6">dftfe::dftBase::computeStress</a></div><div class="ttdeci">virtual void computeStress()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a73d4175a99cc0ab5375bc71e46aea450"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a73d4175a99cc0ab5375bc71e46aea450">dftfe::dftBase::writeDomainAndAtomCoordinates</a></div><div class="ttdeci">virtual void writeDomainAndAtomCoordinates()=0</div><div class="ttdoc">writes the current domain bounding vectors and atom coordinates to files, which are required for geom...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a7d88b379db559eaeb4bf4a91e66567c5"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a7d88b379db559eaeb4bf4a91e66567c5">dftfe::dftBase::getAtomLocationsCart</a></div><div class="ttdeci">virtual std::vector&lt; std::vector&lt; double &gt; &gt; getAtomLocationsCart() const =0</div><div class="ttdoc">Gets the current atom Locations in cartesian form (origin at center of domain) from dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a81e929d95a1e7eef56246ccb57fe7ceb"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a81e929d95a1e7eef56246ccb57fe7ceb">dftfe::dftBase::writeGSElectronDensity</a></div><div class="ttdeci">virtual void writeGSElectronDensity(const std::string Path) const =0</div><div class="ttdoc">writes quadrature grid information and associated spin-up and spin-down electron-density for post-pro...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a901acff26b3f2059540ae6a9a50331f7"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a901acff26b3f2059540ae6a9a50331f7">dftfe::dftBase::getAtomTypes</a></div><div class="ttdeci">virtual std::set&lt; unsigned int &gt; getAtomTypes() const =0</div><div class="ttdoc">Gets the current atom types from dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a958ca745a65c58b46a4adc933494d354"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a958ca745a65c58b46a4adc933494d354">dftfe::dftBase::init</a></div><div class="ttdeci">virtual void init()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a9ac9d5a46e02de6f0ad10b2e430d563a"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a9ac9d5a46e02de6f0ad10b2e430d563a">dftfe::dftBase::getEntropicEnergy</a></div><div class="ttdeci">virtual double getEntropicEnergy() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_a9be899150f9aef815cc7870d21d7dd0d"><div class="ttname"><a href="classdftfe_1_1dft_base.html#a9be899150f9aef815cc7870d21d7dd0d">dftfe::dftBase::getCellVolume</a></div><div class="ttdeci">virtual double getCellVolume() const =0</div><div class="ttdoc">Gets the current cell volume.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_ab4c604becc53153486be44ef1eb17c24"><div class="ttname"><a href="classdftfe_1_1dft_base.html#ab4c604becc53153486be44ef1eb17c24">dftfe::dftBase::getForceonAtoms</a></div><div class="ttdeci">virtual std::vector&lt; double &gt; getForceonAtoms() const =0</div><div class="ttdoc">Gets the current atomic forces (configurational forces) from dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_ab876a152d60a2dcd491f5f308226d947"><div class="ttname"><a href="classdftfe_1_1dft_base.html#ab876a152d60a2dcd491f5f308226d947">dftfe::dftBase::trivialSolveForStress</a></div><div class="ttdeci">virtual void trivialSolveForStress()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_aba7ac87ecba1851b2f38bd313c14b8dc"><div class="ttname"><a href="classdftfe_1_1dft_base.html#aba7ac87ecba1851b2f38bd313c14b8dc">dftfe::dftBase::writeStructureEnergyForcesDataPostProcess</a></div><div class="ttdeci">virtual void writeStructureEnergyForcesDataPostProcess(const std::string Path) const =0</div><div class="ttdoc">writes atomistics data for subsequent post-processing. Related to WRITE STRUCTURE ENERGY FORCES DATA ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_abc1f4594ddf0955da8e160b054e44a38"><div class="ttname"><a href="classdftfe_1_1dft_base.html#abc1f4594ddf0955da8e160b054e44a38">dftfe::dftBase::set</a></div><div class="ttdeci">virtual void set()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_abd320fa08778b4b1bc46e837b5f1ccbb"><div class="ttname"><a href="classdftfe_1_1dft_base.html#abd320fa08778b4b1bc46e837b5f1ccbb">dftfe::dftBase::solve</a></div><div class="ttdeci">virtual std::tuple&lt; bool, double &gt; solve(const bool computeForces=true, const bool computeStress=true, const bool isRestartGroundStateCalcFromChk=false)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_ac755de640ef6723cdeb031e038b580b9"><div class="ttname"><a href="classdftfe_1_1dft_base.html#ac755de640ef6723cdeb031e038b580b9">dftfe::dftBase::getTotalChargeforRhoSplit</a></div><div class="ttdeci">virtual double getTotalChargeforRhoSplit()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_ac7b6118827a36904146178af3426c3ef"><div class="ttname"><a href="classdftfe_1_1dft_base.html#ac7b6118827a36904146178af3426c3ef">dftfe::dftBase::writeDomainAndAtomCoordinates</a></div><div class="ttdeci">virtual void writeDomainAndAtomCoordinates(const std::string Path) const =0</div><div class="ttdoc">writes the current domain bounding vectors and atom coordinates to files for structural optimization ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_ac80b75566ece1b6ef1f1b3dc05407d4f"><div class="ttname"><a href="classdftfe_1_1dft_base.html#ac80b75566ece1b6ef1f1b3dc05407d4f">dftfe::dftBase::getFreeEnergy</a></div><div class="ttdeci">virtual double getFreeEnergy() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_addd8918b0a2b31a20979686ab946375e"><div class="ttname"><a href="classdftfe_1_1dft_base.html#addd8918b0a2b31a20979686ab946375e">dftfe::dftBase::writeMesh</a></div><div class="ttdeci">virtual void writeMesh()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_ae8894911ab9825182f4c062b5ad619e0"><div class="ttname"><a href="classdftfe_1_1dft_base.html#ae8894911ab9825182f4c062b5ad619e0">dftfe::dftBase::getCell</a></div><div class="ttdeci">virtual std::vector&lt; std::vector&lt; double &gt; &gt; getCell() const =0</div><div class="ttdoc">Gets the current cell lattice vectors.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_af42b1f2a799a1c16d2a71770b9b656bb"><div class="ttname"><a href="classdftfe_1_1dft_base.html#af42b1f2a799a1c16d2a71770b9b656bb">dftfe::dftBase::getCellStress</a></div><div class="ttdeci">virtual dealii::Tensor&lt; 2, 3, double &gt; getCellStress() const =0</div><div class="ttdoc">Gets the current cell stress from dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html_afb55667a7521ffe8a6b6aebce139ebc3"><div class="ttname"><a href="classdftfe_1_1dft_base.html#afb55667a7521ffe8a6b6aebce139ebc3">dftfe::dftBase::resetRhoNodalIn</a></div><div class="ttdeci">virtual void resetRhoNodalIn(distributedCPUVec&lt; double &gt; &amp;OutDensity)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="textblock"><code>#include &lt;string&gt;</code><br />
+<code>#include &lt;mpi.h&gt;</code><br />
+</div>
+<p><a href="dft_parameters_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Namespace which declares the input parameters and the functions to parse them from the input parameter file.  <a href="classdftfe_1_1dft_parameters.html#details">More...</a><br /></td></tr>
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+<a href="dft_parameters_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef dftParameters_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define dftParameters_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;string&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @brief Namespace which declares the input parameters and the functions to parse them</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   *  from the input parameter file</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   *  @author Phani Motamarri, Sambit Das</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00034" data-start="{" data-end="};">
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html">   34</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a898b8a65b5805df9cb48f8e5e7be551b">   37</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a898b8a65b5805df9cb48f8e5e7be551b">finiteElementPolynomialOrder</a>,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a05d9c7e145ab7ff223b48e0d70ef7f37">   38</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a05d9c7e145ab7ff223b48e0d70ef7f37">finiteElementPolynomialOrderElectrostatics</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a043778f9c1b5ab2eaa6ef4004555ecb7">n_refinement_steps</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ac0d1ad2326dc4132990b67ae301f89a4">   39</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a6425e76c6b0e545e8bf57e8a31440f0e">numberEigenValues</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ae31688817ffb5b5dfb9ff5baa6587af7">xc_id</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a6cb31b5acd2a52f5445850d0bfb4fa7f">spinPolarized</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ac0d1ad2326dc4132990b67ae301f89a4">nkx</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a582c49281298861ffcbf56d5e4b4e6a3">nky</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a5f46e5ac67aa1a305c65811b52ea737f">nkz</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a3819cddd01c3064106f811c13cecd2c6">offsetFlagX</a>,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ac2ab80f8fb177194a6ca51d04b856fb7">   40</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ac2ab80f8fb177194a6ca51d04b856fb7">offsetFlagY</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ad91eb278f205313b5b3918cef6531703">offsetFlagZ</a>;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#af4bc86c7dd5fd54bcd8d713f0251b52d">   41</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#af4bc86c7dd5fd54bcd8d713f0251b52d">chebyshevOrder</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a0412a932e3e3cb5c96df987d6373aee0">numPass</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ab1ea947fa06a01a3a2a0823c02393523">numSCFIterations</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ada27a2576c3d82e1b00538821ef74203">   42</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ada27a2576c3d82e1b00538821ef74203">maxLinearSolverIterations</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a5f543eaa5970df1aba338d3e63f80e45">mixingHistory</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a29bf831f7e14f799077431ce4a759e7d">npool</a>,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ae5083a2788335f4c48f4bc09a8bbacf9">   43</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ae5083a2788335f4c48f4bc09a8bbacf9">numberWaveFunctionsForEstimate</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a52b4e2872fb286473ac4aac2c2bfbdbb">numLevels</a>,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#af51b1073e94542b1c85231f384be6142">   44</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#af51b1073e94542b1c85231f384be6142">maxLinearSolverIterationsHelmholtz</a>;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a881c0723e5092869f59c9c2285a3e799">   46</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a881c0723e5092869f59c9c2285a3e799">poissonGPU</a>;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a28b2f9d1a812653fb910c48541270902">   47</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a28b2f9d1a812653fb910c48541270902">vselfGPU</a>;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a400c36031e1513af91d2673da5b4e48a">   48</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a400c36031e1513af91d2673da5b4e48a">modelXCInputFile</a>;</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a4ac992289a85a2b0c78d77940f29ca62">   50</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a61aeeaf83366820db300f6ba0e6b4a1b">radiusAtomBall</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a4ac992289a85a2b0c78d77940f29ca62">mixingParameter</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a60ed5604832e2f14e17b65b9c26e501d">spinMixingEnhancementFactor</a>;</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a55babd0916263f0c5ac0648877280f2b">   51</a></span>    <span class="keywordtype">bool</span>   <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a55babd0916263f0c5ac0648877280f2b">adaptAndersonMixingParameter</a>;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a402d6a6709fccbd8e959074a60493330">   52</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a402d6a6709fccbd8e959074a60493330">absLinearSolverTolerance</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a8d70f5af96eea70b8559b10833efeac0">selfConsistentSolverTolerance</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a7cc2b83e99ac1faecfa02ce8bea846ff">TVal</a>,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a1684d75d45b963a44412817777951eb6">   53</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a50bdd409e495e8e88d03eea25a24f1ca">start_magnetization</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a1684d75d45b963a44412817777951eb6">absLinearSolverToleranceHelmholtz</a>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#aa2d71539a32d57c06c169ad1c342da25">   55</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#aa2d71539a32d57c06c169ad1c342da25">isPseudopotential</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a133388b8aba995f0e6c02d2fa5532ab8">periodicX</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a2c140828677fda45b0b7f5d5fc084279">periodicY</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#aac98da4a3110ae8cb5d1d1db258f0764">periodicZ</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a87d3c90c6a7deaec4e6a21e2bcfb2d03">useSymm</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a9262ed79b6bc10ba8c2ab5eaa50f0a71">   56</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ad892483cedcc119fae135e785869beb0">timeReversal</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a0ca8da48b8bdd3ae7658d405acc14f49">pseudoTestsFlag</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a9262ed79b6bc10ba8c2ab5eaa50f0a71">constraintMagnetization</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a1cf5c739efa2668b8d1a2805b028e01b">writeDosFile</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a9423331ee0aebf60200c0c4225075535">   57</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ab9aa148f1f1052e7bc7583363296d8ce">writeLdosFile</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a8152a9ea257c85fcfc108cd05403eb54">writeBandsFile</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a53245e5390e98162efec089c9e1f2ea5">writeLocalizationLengths</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a9423331ee0aebf60200c0c4225075535">pinnedNodeForPBC</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a19ce296acdd83e90d39fad7b1d652416">   58</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a19ce296acdd83e90d39fad7b1d652416">writePdosFile</a>;</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a62300c42fd9740014b1197e8646a9036">   60</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a62300c42fd9740014b1197e8646a9036">netCharge</a>;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment"></span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">    /** parameters for LRD preconditioner **/</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#afa14d903aa8597cc3c37682db1d2703b">   64</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#afa14d903aa8597cc3c37682db1d2703b">startingNormLRDLargeDamping</a>;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ad19e5331e64d5974bc64a6d87b1e600a">   65</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ad19e5331e64d5974bc64a6d87b1e600a">methodSubTypeLRD</a>;</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a9c175299d9cf1d8f126a43cfa5b21879">   66</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a9c175299d9cf1d8f126a43cfa5b21879">adaptiveRankRelTolLRD</a>;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ac6e1f8444a5ea78a20a6c517263c502e">   67</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ac6e1f8444a5ea78a20a6c517263c502e">betaTol</a>;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ad7cbe04ea4d188239c949d944e84b338">   68</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ad7cbe04ea4d188239c949d944e84b338">absPoissonSolverToleranceLRD</a>;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a3bbb1aa3d2d952a4ef0b04dcd010fbfd">   69</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a3bbb1aa3d2d952a4ef0b04dcd010fbfd">singlePrecLRD</a>;</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#af258937427b4d8fca5cd838cef583796">   70</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#af258937427b4d8fca5cd838cef583796">estimateJacCondNoFinalSCFIter</a>;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">    /**********************************************/</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span> </div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a1262ce6a105979cc0cb8d8fcf1cdf99b">   74</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a1262ce6a105979cc0cb8d8fcf1cdf99b">coordinatesFile</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a9947ddb5e69ad0c7d2cafdc81a3c22cd">domainBoundingVectorsFile</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#abd346febbdb6ff2aff7235feaaf261b3">kPointDataFile</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a40fb2d3380832b149dd90523b1747616">   75</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ab3ad2a383b92fc7d4c89556e7bdbcbac">ionRelaxFlagsFile</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a10fe92305b1d87156a56e2304b895e81">orthogType</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a40fb2d3380832b149dd90523b1747616">algoType</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a1f64a5581f6d416bfeb10c0c21b8cb44">pseudoPotentialFile</a>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a718dcc9b1c7852e42a4208720b7882a7">   76</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a718dcc9b1c7852e42a4208720b7882a7">restartFolder</a>;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#af5dd7944084dcb7ef2b61f22ca6e2fb4">   78</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#af5dd7944084dcb7ef2b61f22ca6e2fb4">coordinatesGaussianDispFile</a>;</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a14122952a8edbc41b5adaa1830a5b45f">   80</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a84bc480b8838d8570cc6d96cba28c3e2">outerAtomBallRadius</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a14122952a8edbc41b5adaa1830a5b45f">innerAtomBallRadius</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#af85678dbe1ce046b64a1a1e6a396d680">meshSizeOuterDomain</a>;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a56b4fc41868709c7f427299e6d3df482">   81</a></span>    <span class="keywordtype">bool</span>   <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a56b4fc41868709c7f427299e6d3df482">autoAdaptBaseMeshSize</a>;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a597581e8dac9ea69f7a5ddbc9deaf476">   82</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a597581e8dac9ea69f7a5ddbc9deaf476">meshSizeInnerBall</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#af87a79e095a9b0cd8f3c0b25e1e9310c">meshSizeOuterBall</a>;</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#acb6168d145afa1ba83fe63881eefabf0">   83</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#acb6168d145afa1ba83fe63881eefabf0">chebyshevTolerance</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a6bf721c3fe4e6bcfad460e6eabd99cfe">topfrac</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a400f51776bf99376ff4b38f1c5d526f9">kerkerParameter</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#aa3be2853a108846598e897e7a07dbe42">restaScreeningLength</a>,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#aaac8ec0693f2589d2ac09c5833f1545f">   84</a></span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#aaac8ec0693f2589d2ac09c5833f1545f">restaFermiWavevector</a>;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a205d2f2fe0f21a6f555c986160888f92">   85</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ad67a16954e339f095f4ed40433a6b4d7">optimizationMode</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a5fc3e15c8d7ddfe0ec93d4f9fee1cb74">mixingMethod</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a71824922b64eb0c464ef2080c8b1781f">ionOptSolver</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a205d2f2fe0f21a6f555c986160888f92">cellOptSolver</a>;</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span> </div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a47001959cd3860328119ab9ec2966e2d">   88</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a8658bb75527cb70972751020e2d12184">isIonForce</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ab1e0f6fd150f730c6306c0ef684676a0">isCellStress</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a47001959cd3860328119ab9ec2966e2d">isBOMD</a>;</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a6b8cc0d451f3844f704e008f74ed93fb">   89</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a287ea09bc4cf525d3de1d2ad5cf5d5d3">nonSelfConsistentForce</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a6b8cc0d451f3844f704e008f74ed93fb">meshAdaption</a>;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a1ada5303b4fd3c21f697826062e9050e">   90</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a1ada5303b4fd3c21f697826062e9050e">forceRelaxTol</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a21f6d95865a474ee1877d0ffe6bb5607">stressRelaxTol</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ad848edfd3de5ed1e1890565fd2d79663">toleranceKinetic</a>;</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a0e385f4f7a1aaf0047d2d0395a52dbd6">   91</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a0e385f4f7a1aaf0047d2d0395a52dbd6">cellConstraintType</a>;</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span> </div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ac51c7e1ce7b785fcf261f89928c03162">   93</a></span>    <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ac51c7e1ce7b785fcf261f89928c03162">verbosity</a>;</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a91f881759a11ff4b08d2c9bc4ef41102">   94</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a91f881759a11ff4b08d2c9bc4ef41102">solverMode</a>;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a8dc7728b4ef32505043df4630b6e54e3">   95</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a8dc7728b4ef32505043df4630b6e54e3">keepScratchFolder</a>;</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a23a0e981382ae02fbc3d9290fe5bde9f">   96</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a23a0e981382ae02fbc3d9290fe5bde9f">saveRhoData</a>;</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a8acf68f17d1766b507161475cc672fd8">   97</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a8acf68f17d1766b507161475cc672fd8">loadRhoData</a>;</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a332d14ebec3bf0c268cad02086407627">   98</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a332d14ebec3bf0c268cad02086407627">restartSpinFromNoSpin</a>;</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a513bf52c61ae46bd22ae9b4472dc09f4">  100</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a513bf52c61ae46bd22ae9b4472dc09f4">reproducible_output</a>;</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#afcb13680c1238192eeb7684321b44770">  102</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#afcb13680c1238192eeb7684321b44770">writeWfcSolutionFields</a>;</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a9dd1b3d5cdf5735f88d0f197e952af6d">  104</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a9dd1b3d5cdf5735f88d0f197e952af6d">writeDensitySolutionFields</a>;</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#afb5c7bf291da1511e7c78a877a14bf4c">  106</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#afb5c7bf291da1511e7c78a877a14bf4c">writeDensityQuadData</a>;</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span> </div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a7f3eb4176f12016b5b03f9e10da961ac">  108</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a7f3eb4176f12016b5b03f9e10da961ac">startingWFCType</a>;</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ad5c5310cc43c2b02b00875f54bc95a46">  109</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ad5c5310cc43c2b02b00875f54bc95a46">restrictToOnePass</a>;</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a0ce81552be8483b510660ee587031991">  110</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a0ce81552be8483b510660ee587031991">numCoreWfcRR</a>;</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#af66c14504fbf271cc6f1a63ed1f4d84f">  111</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#af66c14504fbf271cc6f1a63ed1f4d84f">numCoreWfcXtHX</a>;</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a5a10ed5eb0e0459582765f71b60a8754">  112</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a5a10ed5eb0e0459582765f71b60a8754">wfcBlockSize</a>;</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a267accfb7898b561519dee248a98e9c8">  113</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a267accfb7898b561519dee248a98e9c8">chebyWfcBlockSize</a>;</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a5e290b67a03d5243ba31d215be254e4c">  114</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a5e290b67a03d5243ba31d215be254e4c">subspaceRotDofsBlockSize</a>;</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a2b05448b25c6d87e843055fcd52a3461">  115</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a2b05448b25c6d87e843055fcd52a3461">nbandGrps</a>;</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a802cf41fa22e01e0ff4f4eec1bb47ea0">  116</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a802cf41fa22e01e0ff4f4eec1bb47ea0">computeEnergyEverySCF</a>;</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a69e15d4de72201067bd32709068c1aba">  117</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a69e15d4de72201067bd32709068c1aba">scalapackParalProcs</a>;</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a1d568905b0fb58c9d29b92a2ebb0d8e9">  118</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a1d568905b0fb58c9d29b92a2ebb0d8e9">scalapackBlockSize</a>;</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ab7158d579cdec773142127159d4f13d8">  119</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ab7158d579cdec773142127159d4f13d8">natoms</a>;</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a413ac553c42abd627c6895f0a49e653f">  120</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a413ac553c42abd627c6895f0a49e653f">natomTypes</a>;</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a9419961b863a64dcfdc2ca48791a8499">  121</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a9419961b863a64dcfdc2ca48791a8499">reuseWfcGeoOpt</a>;</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a49a2478c31af6ed725e925ef5f83037b">  122</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a49a2478c31af6ed725e925ef5f83037b">reuseDensityGeoOpt</a>;</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a8ddf2f86639ef7ae8e0398172d8d1675">  123</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a8ddf2f86639ef7ae8e0398172d8d1675">mpiAllReduceMessageBlockSizeMB</a>;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a48ba12508568fe9092b7f7d00951e909">  124</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a48ba12508568fe9092b7f7d00951e909">useSubspaceProjectedSHEPGPU</a>;</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#aea8caf1c9c7ede3402edd1ee12ad1436">  125</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#aea8caf1c9c7ede3402edd1ee12ad1436">useMixedPrecCGS_SR</a>;</div>
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+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#adaa5ba04d6ae96ab175927b1eb46c60f">  128</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#adaa5ba04d6ae96ab175927b1eb46c60f">useMixedPrecSubspaceRotRR</a>;</div>
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+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a7f58747474f485c64f6793550b0ddcb3">  131</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a7f58747474f485c64f6793550b0ddcb3">useELPA</a>;</div>
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+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#aa4fe36d23263644ac872258927d03e92">  134</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#aa4fe36d23263644ac872258927d03e92">bandParalOpt</a>;</div>
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+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a497d496bcf9221c1b0964e614933a5ea">  138</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a497d496bcf9221c1b0964e614933a5ea">allowFullCPUMemSubspaceRot</a>;</div>
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+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a90c1b53f11be5b2e7382778a030d271b">  144</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a90c1b53f11be5b2e7382778a030d271b">maxJacobianRatioFactorForMD</a>;</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a43f51b3966bed047170a2943183d74da">  145</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a43f51b3966bed047170a2943183d74da">chebyshevFilterPolyDegreeFirstScfScalingFactor</a>;</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a9d859d8c839358fb6c5f22d0efc76a48">  146</a></span>    <span class="keywordtype">int</span>          <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a9d859d8c839358fb6c5f22d0efc76a48">extrapolateDensity</a>;</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a606916170785aa3470a84322100be401">  147</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a606916170785aa3470a84322100be401">timeStepBOMD</a>;</div>
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+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#af0da06ffc63762055c41b44342424622">  149</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#af0da06ffc63762055c41b44342424622">TotalImages</a>;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a1960b6a1e3c485d25abe340c31989553">  150</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a1960b6a1e3c485d25abe340c31989553">gaussianConstantForce</a>;</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a6c5b28f50bf563cd4ef5197bda503d12">  151</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a6c5b28f50bf563cd4ef5197bda503d12">gaussianOrderForce</a>;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ac9302095e3a347e3e62550f7a63b02df">  152</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ac9302095e3a347e3e62550f7a63b02df">gaussianOrderMoveMeshToAtoms</a>;</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#adb98f25931bbaf8de75083dc2e6f7b33">  153</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#adb98f25931bbaf8de75083dc2e6f7b33">useFlatTopGenerator</a>;</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a0e3ed166bc1a90db714915f34a575d75">  154</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a0e3ed166bc1a90db714915f34a575d75">diracDeltaKernelScalingConstant</a>;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#aa36dcdd671fb3cf8b09c088cc74fa65c">  155</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#aa36dcdd671fb3cf8b09c088cc74fa65c">useMeshSizesFromAtomsFile</a>;</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a30514c087d6cdbaf769caeb4021d5e58">  156</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a30514c087d6cdbaf769caeb4021d5e58">xlbomdRestartChebyTol</a>;</div>
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+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a24a908b53cd2c5c793bafeafad111060">  159</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a24a908b53cd2c5c793bafeafad111060">smearedNuclearCharges</a>;</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a07731afe186b8b443cb8d0da82405fca">  160</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a07731afe186b8b443cb8d0da82405fca">floatingNuclearCharges</a>;</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a198af6aea40456d3e2eb62245cfa91af">  161</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a198af6aea40456d3e2eb62245cfa91af">multipoleBoundaryConditions</a>;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a8c4279efe140a446c0c3043f20f395d2">  162</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a8c4279efe140a446c0c3043f20f395d2">nonLinearCoreCorrection</a>;</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a731348021334d1c0b21f27343d3e0acd">  163</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a731348021334d1c0b21f27343d3e0acd">maxLineSearchIterCGPRP</a>;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a6cc82f371365551da05d3cfea5687716">  164</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a6cc82f371365551da05d3cfea5687716">atomicMassesFile</a>;</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a0a584f99f20df9cd76aeb2b718652bcd">  165</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a0a584f99f20df9cd76aeb2b718652bcd">useDeviceDirectAllReduce</a>;</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a341353c0f29e842541c36d37736bfbcb">  166</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a341353c0f29e842541c36d37736bfbcb">useDCCL</a>;</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a592ceb4c131074c5c053e96b5c942f97">  167</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a592ceb4c131074c5c053e96b5c942f97">pspCutoffImageCharges</a>;</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a3d580e11010c8b30bf2a97b9b237af63">  168</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a3d580e11010c8b30bf2a97b9b237af63">reuseLanczosUpperBoundFromFirstCall</a>;</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a638d63fe92653d90795ee8a8725b8991">  169</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a638d63fe92653d90795ee8a8725b8991">allowMultipleFilteringPassesAfterFirstScf</a>;</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a8edabe09740d03d7368e5a7731bc2539">  170</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a8edabe09740d03d7368e5a7731bc2539">highestStateOfInterestForChebFiltering</a>;</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ad91b4178dfc161875564aff8d47a2b9b">  171</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ad91b4178dfc161875564aff8d47a2b9b">useELPADeviceKernel</a>;</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ad272e2d7f0df3103096ef39612ad8c6e">  172</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ad272e2d7f0df3103096ef39612ad8c6e">memOptMode</a>;</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span> </div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span> </div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#aa2ef4a8a131534f030f9f682c1bb6dd2">  175</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#aa2ef4a8a131534f030f9f682c1bb6dd2">dc_dispersioncorrectiontype</a>;</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#af27e7bb0146d8defa59a8f15bd6d8458">  176</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#af27e7bb0146d8defa59a8f15bd6d8458">dc_d3dampingtype</a>;</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ac1eda09954750e2a6e4b60f203ab4039">  177</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ac1eda09954750e2a6e4b60f203ab4039">dc_d3ATM</a>;</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a35ef6998bf791b9627d413e04ce90792">  178</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a35ef6998bf791b9627d413e04ce90792">dc_d4MBD</a>;</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a899485928aa6aa92b1b06ac6165e8477">  179</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a899485928aa6aa92b1b06ac6165e8477">dc_dampingParameterFilename</a>;</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a1a3c70a292cf7da3952a5618ad9b9301">  180</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a1a3c70a292cf7da3952a5618ad9b9301">dc_d3cutoff2</a>;</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a697d5794a313cab20190eaa57c469a97">  181</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a697d5794a313cab20190eaa57c469a97">dc_d3cutoff3</a>;</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ac8a378332dc47af5c0f052d40e8b0093">  182</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ac8a378332dc47af5c0f052d40e8b0093">dc_d3cutoffCN</a>;</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span> </div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span> </div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a2ba952eaa8a068c93a44e6e525f3cc11">  185</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a2ba952eaa8a068c93a44e6e525f3cc11">bfgsStepMethod</a>;</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a16e64002ad1c6a69535013f37d5a0a15">  186</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a16e64002ad1c6a69535013f37d5a0a15">usePreconditioner</a>;</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ab1cf39e9ce04478d5b637b5010ed4944">  187</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ab1cf39e9ce04478d5b637b5010ed4944">lbfgsNumPastSteps</a>;</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a0f3f1ee3a008530b268de7b0ac8d99c7">  188</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a0f3f1ee3a008530b268de7b0ac8d99c7">maxOptIter</a>;</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#aa94cca27de7a4ccfbc9630ecd5093b48">  189</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#aa94cca27de7a4ccfbc9630ecd5093b48">maxStaggeredCycles</a>;</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a6448c676ac51d1a8525f216d9ff9e76a">  190</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a645816312e33f264f3871741995ee87f">maxIonUpdateStep</a>, <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a6448c676ac51d1a8525f216d9ff9e76a">maxCellUpdateStep</a>;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span> </div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>    <span class="comment">// New Paramters for moleculardyynamics class</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a0efb0fc7288c93d2ec21257eedaebe09">  193</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a0efb0fc7288c93d2ec21257eedaebe09">startingTempBOMD</a>;</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a754eabf05f3b6b41ee234081e53e3f1c">  194</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a754eabf05f3b6b41ee234081e53e3f1c">MaxWallTime</a>;</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a5a023d54f4b97002a7c777509cc460c1">  195</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a5a023d54f4b97002a7c777509cc460c1">thermostatTimeConstantBOMD</a>;</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ae22f7484bbfe9eff7d43ffe7958606cb">  196</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ae22f7484bbfe9eff7d43ffe7958606cb">tempControllerTypeBOMD</a>;</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ac47f9ddfcb70b3a3ab7938d176473bb9">  197</a></span>    <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#ac47f9ddfcb70b3a3ab7938d176473bb9">MDTrack</a>;</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span> </div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a9ede5a4bc015130016910db984c04776">  199</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1dft_parameters.html#a9ede5a4bc015130016910db984c04776">writeStructreEnergyForcesFileForPostProcess</a>;</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span> </div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a649ae12e0807df03af06561d13e9a27a">  201</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_parameters.html#a649ae12e0807df03af06561d13e9a27a">dftParameters</a>();</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment"></span> </div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">     * Parse parameters.</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#ad2c123d6b835c6f891773455f2e58890">  207</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_parameters.html#ad2c123d6b835c6f891773455f2e58890">parse_parameters</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>                     <span class="keyword">const</span> <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">printParams</a>      = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>                     <span class="keyword">const</span> std::string  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mode</a>             = <span class="stringliteral">&quot;GS&quot;</span>,</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>                     <span class="keyword">const</span> std::string  restartFilesPath = <span class="stringliteral">&quot;.&quot;</span>,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>                     <span class="keyword">const</span> <span class="keywordtype">int</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_verbosity</a>       = 1,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>                     <span class="keyword">const</span> <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_useDevice</a>       = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment"></span> </div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment">     * Check parameters</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a166f01e993b958c7eec268548241d415">  219</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_parameters.html#a166f01e993b958c7eec268548241d415">check_parameters</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment"></span> </div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">     * Set automated choices for parameters</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_parameters.html#a4eb986c625ed4f9d706634d028ae4812">  225</a></span>    <a class="code hl_function" href="classdftfe_1_1dft_parameters.html#a4eb986c625ed4f9d706634d028ae4812">setAutoParameters</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>);</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span> </div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>  }; <span class="comment">// class dftParameters</span></div>
+</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span> </div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a0412a932e3e3cb5c96df987d6373aee0"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a0412a932e3e3cb5c96df987d6373aee0">dftfe::dftParameters::numPass</a></div><div class="ttdeci">unsigned int numPass</div><div class="ttdef"><b>Definition</b> dftParameters.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a043778f9c1b5ab2eaa6ef4004555ecb7"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a043778f9c1b5ab2eaa6ef4004555ecb7">dftfe::dftParameters::n_refinement_steps</a></div><div class="ttdeci">unsigned int n_refinement_steps</div><div class="ttdef"><b>Definition</b> dftParameters.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a05c417dbf391c3b4c5bccf7f40a3bdd5"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a05c417dbf391c3b4c5bccf7f40a3bdd5">dftfe::dftParameters::numberStepsBOMD</a></div><div class="ttdeci">unsigned int numberStepsBOMD</div><div class="ttdef"><b>Definition</b> dftParameters.h:148</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a05d9c7e145ab7ff223b48e0d70ef7f37"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a05d9c7e145ab7ff223b48e0d70ef7f37">dftfe::dftParameters::finiteElementPolynomialOrderElectrostatics</a></div><div class="ttdeci">unsigned int finiteElementPolynomialOrderElectrostatics</div><div class="ttdef"><b>Definition</b> dftParameters.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a07731afe186b8b443cb8d0da82405fca"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a07731afe186b8b443cb8d0da82405fca">dftfe::dftParameters::floatingNuclearCharges</a></div><div class="ttdeci">bool floatingNuclearCharges</div><div class="ttdef"><b>Definition</b> dftParameters.h:160</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a0a584f99f20df9cd76aeb2b718652bcd"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a0a584f99f20df9cd76aeb2b718652bcd">dftfe::dftParameters::useDeviceDirectAllReduce</a></div><div class="ttdeci">bool useDeviceDirectAllReduce</div><div class="ttdef"><b>Definition</b> dftParameters.h:165</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a0ca8da48b8bdd3ae7658d405acc14f49"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a0ca8da48b8bdd3ae7658d405acc14f49">dftfe::dftParameters::pseudoTestsFlag</a></div><div class="ttdeci">bool pseudoTestsFlag</div><div class="ttdef"><b>Definition</b> dftParameters.h:56</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a0ce81552be8483b510660ee587031991"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a0ce81552be8483b510660ee587031991">dftfe::dftParameters::numCoreWfcRR</a></div><div class="ttdeci">unsigned int numCoreWfcRR</div><div class="ttdef"><b>Definition</b> dftParameters.h:110</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a0e385f4f7a1aaf0047d2d0395a52dbd6"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a0e385f4f7a1aaf0047d2d0395a52dbd6">dftfe::dftParameters::cellConstraintType</a></div><div class="ttdeci">unsigned int cellConstraintType</div><div class="ttdef"><b>Definition</b> dftParameters.h:91</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a0e3ed166bc1a90db714915f34a575d75"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a0e3ed166bc1a90db714915f34a575d75">dftfe::dftParameters::diracDeltaKernelScalingConstant</a></div><div class="ttdeci">double diracDeltaKernelScalingConstant</div><div class="ttdef"><b>Definition</b> dftParameters.h:154</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a0efb0fc7288c93d2ec21257eedaebe09"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a0efb0fc7288c93d2ec21257eedaebe09">dftfe::dftParameters::startingTempBOMD</a></div><div class="ttdeci">double startingTempBOMD</div><div class="ttdef"><b>Definition</b> dftParameters.h:193</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a0f3f1ee3a008530b268de7b0ac8d99c7"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a0f3f1ee3a008530b268de7b0ac8d99c7">dftfe::dftParameters::maxOptIter</a></div><div class="ttdeci">unsigned int maxOptIter</div><div class="ttdef"><b>Definition</b> dftParameters.h:188</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a10fe92305b1d87156a56e2304b895e81"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a10fe92305b1d87156a56e2304b895e81">dftfe::dftParameters::orthogType</a></div><div class="ttdeci">std::string orthogType</div><div class="ttdef"><b>Definition</b> dftParameters.h:75</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a1262ce6a105979cc0cb8d8fcf1cdf99b"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a1262ce6a105979cc0cb8d8fcf1cdf99b">dftfe::dftParameters::coordinatesFile</a></div><div class="ttdeci">std::string coordinatesFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a133388b8aba995f0e6c02d2fa5532ab8"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a133388b8aba995f0e6c02d2fa5532ab8">dftfe::dftParameters::periodicX</a></div><div class="ttdeci">bool periodicX</div><div class="ttdef"><b>Definition</b> dftParameters.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a14122952a8edbc41b5adaa1830a5b45f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a14122952a8edbc41b5adaa1830a5b45f">dftfe::dftParameters::innerAtomBallRadius</a></div><div class="ttdeci">double innerAtomBallRadius</div><div class="ttdef"><b>Definition</b> dftParameters.h:80</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a166f01e993b958c7eec268548241d415"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a166f01e993b958c7eec268548241d415">dftfe::dftParameters::check_parameters</a></div><div class="ttdeci">void check_parameters(const MPI_Comm &amp;mpi_comm_parent) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a1684d75d45b963a44412817777951eb6"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a1684d75d45b963a44412817777951eb6">dftfe::dftParameters::absLinearSolverToleranceHelmholtz</a></div><div class="ttdeci">double absLinearSolverToleranceHelmholtz</div><div class="ttdef"><b>Definition</b> dftParameters.h:53</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a16e64002ad1c6a69535013f37d5a0a15"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a16e64002ad1c6a69535013f37d5a0a15">dftfe::dftParameters::usePreconditioner</a></div><div class="ttdeci">bool usePreconditioner</div><div class="ttdef"><b>Definition</b> dftParameters.h:186</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a1960b6a1e3c485d25abe340c31989553"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a1960b6a1e3c485d25abe340c31989553">dftfe::dftParameters::gaussianConstantForce</a></div><div class="ttdeci">double gaussianConstantForce</div><div class="ttdef"><b>Definition</b> dftParameters.h:150</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a198af6aea40456d3e2eb62245cfa91af"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a198af6aea40456d3e2eb62245cfa91af">dftfe::dftParameters::multipoleBoundaryConditions</a></div><div class="ttdeci">bool multipoleBoundaryConditions</div><div class="ttdef"><b>Definition</b> dftParameters.h:161</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a19ce296acdd83e90d39fad7b1d652416"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a19ce296acdd83e90d39fad7b1d652416">dftfe::dftParameters::writePdosFile</a></div><div class="ttdeci">bool writePdosFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:58</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a1a3c70a292cf7da3952a5618ad9b9301"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a1a3c70a292cf7da3952a5618ad9b9301">dftfe::dftParameters::dc_d3cutoff2</a></div><div class="ttdeci">double dc_d3cutoff2</div><div class="ttdef"><b>Definition</b> dftParameters.h:180</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a1ada5303b4fd3c21f697826062e9050e"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a1ada5303b4fd3c21f697826062e9050e">dftfe::dftParameters::forceRelaxTol</a></div><div class="ttdeci">double forceRelaxTol</div><div class="ttdef"><b>Definition</b> dftParameters.h:90</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a1cf5c739efa2668b8d1a2805b028e01b"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a1cf5c739efa2668b8d1a2805b028e01b">dftfe::dftParameters::writeDosFile</a></div><div class="ttdeci">bool writeDosFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:56</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a1d568905b0fb58c9d29b92a2ebb0d8e9"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a1d568905b0fb58c9d29b92a2ebb0d8e9">dftfe::dftParameters::scalapackBlockSize</a></div><div class="ttdeci">unsigned int scalapackBlockSize</div><div class="ttdef"><b>Definition</b> dftParameters.h:118</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a1f64a5581f6d416bfeb10c0c21b8cb44"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a1f64a5581f6d416bfeb10c0c21b8cb44">dftfe::dftParameters::pseudoPotentialFile</a></div><div class="ttdeci">std::string pseudoPotentialFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:75</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a205d2f2fe0f21a6f555c986160888f92"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a205d2f2fe0f21a6f555c986160888f92">dftfe::dftParameters::cellOptSolver</a></div><div class="ttdeci">std::string cellOptSolver</div><div class="ttdef"><b>Definition</b> dftParameters.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a21f6d95865a474ee1877d0ffe6bb5607"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a21f6d95865a474ee1877d0ffe6bb5607">dftfe::dftParameters::stressRelaxTol</a></div><div class="ttdeci">double stressRelaxTol</div><div class="ttdef"><b>Definition</b> dftParameters.h:90</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a23a0e981382ae02fbc3d9290fe5bde9f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a23a0e981382ae02fbc3d9290fe5bde9f">dftfe::dftParameters::saveRhoData</a></div><div class="ttdeci">bool saveRhoData</div><div class="ttdef"><b>Definition</b> dftParameters.h:96</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a24a908b53cd2c5c793bafeafad111060"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a24a908b53cd2c5c793bafeafad111060">dftfe::dftParameters::smearedNuclearCharges</a></div><div class="ttdeci">bool smearedNuclearCharges</div><div class="ttdef"><b>Definition</b> dftParameters.h:159</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a24feae6c0b4d8ed6233d67a2b54c72ed"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a24feae6c0b4d8ed6233d67a2b54c72ed">dftfe::dftParameters::createConstraintsFromSerialDofhandler</a></div><div class="ttdeci">bool createConstraintsFromSerialDofhandler</div><div class="ttdef"><b>Definition</b> dftParameters.h:133</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a267accfb7898b561519dee248a98e9c8"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a267accfb7898b561519dee248a98e9c8">dftfe::dftParameters::chebyWfcBlockSize</a></div><div class="ttdeci">unsigned int chebyWfcBlockSize</div><div class="ttdef"><b>Definition</b> dftParameters.h:113</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a287ea09bc4cf525d3de1d2ad5cf5d5d3"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a287ea09bc4cf525d3de1d2ad5cf5d5d3">dftfe::dftParameters::nonSelfConsistentForce</a></div><div class="ttdeci">bool nonSelfConsistentForce</div><div class="ttdef"><b>Definition</b> dftParameters.h:89</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a28b2f9d1a812653fb910c48541270902"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a28b2f9d1a812653fb910c48541270902">dftfe::dftParameters::vselfGPU</a></div><div class="ttdeci">bool vselfGPU</div><div class="ttdef"><b>Definition</b> dftParameters.h:47</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a29bf831f7e14f799077431ce4a759e7d"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a29bf831f7e14f799077431ce4a759e7d">dftfe::dftParameters::npool</a></div><div class="ttdeci">unsigned int npool</div><div class="ttdef"><b>Definition</b> dftParameters.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a2b05448b25c6d87e843055fcd52a3461"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a2b05448b25c6d87e843055fcd52a3461">dftfe::dftParameters::nbandGrps</a></div><div class="ttdeci">unsigned int nbandGrps</div><div class="ttdef"><b>Definition</b> dftParameters.h:115</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a2ba952eaa8a068c93a44e6e525f3cc11"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a2ba952eaa8a068c93a44e6e525f3cc11">dftfe::dftParameters::bfgsStepMethod</a></div><div class="ttdeci">std::string bfgsStepMethod</div><div class="ttdef"><b>Definition</b> dftParameters.h:185</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a2c140828677fda45b0b7f5d5fc084279"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a2c140828677fda45b0b7f5d5fc084279">dftfe::dftParameters::periodicY</a></div><div class="ttdeci">bool periodicY</div><div class="ttdef"><b>Definition</b> dftParameters.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a30514c087d6cdbaf769caeb4021d5e58"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a30514c087d6cdbaf769caeb4021d5e58">dftfe::dftParameters::xlbomdRestartChebyTol</a></div><div class="ttdeci">double xlbomdRestartChebyTol</div><div class="ttdef"><b>Definition</b> dftParameters.h:156</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a332d14ebec3bf0c268cad02086407627"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a332d14ebec3bf0c268cad02086407627">dftfe::dftParameters::restartSpinFromNoSpin</a></div><div class="ttdeci">bool restartSpinFromNoSpin</div><div class="ttdef"><b>Definition</b> dftParameters.h:98</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a341353c0f29e842541c36d37736bfbcb"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a341353c0f29e842541c36d37736bfbcb">dftfe::dftParameters::useDCCL</a></div><div class="ttdeci">bool useDCCL</div><div class="ttdef"><b>Definition</b> dftParameters.h:166</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a35ef6998bf791b9627d413e04ce90792"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a35ef6998bf791b9627d413e04ce90792">dftfe::dftParameters::dc_d4MBD</a></div><div class="ttdeci">bool dc_d4MBD</div><div class="ttdef"><b>Definition</b> dftParameters.h:178</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a3819cddd01c3064106f811c13cecd2c6"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a3819cddd01c3064106f811c13cecd2c6">dftfe::dftParameters::offsetFlagX</a></div><div class="ttdeci">unsigned int offsetFlagX</div><div class="ttdef"><b>Definition</b> dftParameters.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a3bbb1aa3d2d952a4ef0b04dcd010fbfd"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a3bbb1aa3d2d952a4ef0b04dcd010fbfd">dftfe::dftParameters::singlePrecLRD</a></div><div class="ttdeci">bool singlePrecLRD</div><div class="ttdef"><b>Definition</b> dftParameters.h:69</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a3d580e11010c8b30bf2a97b9b237af63"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a3d580e11010c8b30bf2a97b9b237af63">dftfe::dftParameters::reuseLanczosUpperBoundFromFirstCall</a></div><div class="ttdeci">bool reuseLanczosUpperBoundFromFirstCall</div><div class="ttdef"><b>Definition</b> dftParameters.h:168</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a400c36031e1513af91d2673da5b4e48a"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a400c36031e1513af91d2673da5b4e48a">dftfe::dftParameters::modelXCInputFile</a></div><div class="ttdeci">std::string modelXCInputFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:48</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a400f51776bf99376ff4b38f1c5d526f9"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a400f51776bf99376ff4b38f1c5d526f9">dftfe::dftParameters::kerkerParameter</a></div><div class="ttdeci">double kerkerParameter</div><div class="ttdef"><b>Definition</b> dftParameters.h:83</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a402d6a6709fccbd8e959074a60493330"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a402d6a6709fccbd8e959074a60493330">dftfe::dftParameters::absLinearSolverTolerance</a></div><div class="ttdeci">double absLinearSolverTolerance</div><div class="ttdef"><b>Definition</b> dftParameters.h:52</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a40fb2d3380832b149dd90523b1747616"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a40fb2d3380832b149dd90523b1747616">dftfe::dftParameters::algoType</a></div><div class="ttdeci">std::string algoType</div><div class="ttdef"><b>Definition</b> dftParameters.h:75</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a413ac553c42abd627c6895f0a49e653f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a413ac553c42abd627c6895f0a49e653f">dftfe::dftParameters::natomTypes</a></div><div class="ttdeci">unsigned int natomTypes</div><div class="ttdef"><b>Definition</b> dftParameters.h:120</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a43f51b3966bed047170a2943183d74da"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a43f51b3966bed047170a2943183d74da">dftfe::dftParameters::chebyshevFilterPolyDegreeFirstScfScalingFactor</a></div><div class="ttdeci">double chebyshevFilterPolyDegreeFirstScfScalingFactor</div><div class="ttdef"><b>Definition</b> dftParameters.h:145</div></div>
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+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a4709454ee314715801c9abe2def8a908"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a4709454ee314715801c9abe2def8a908">dftfe::dftParameters::useMixedPrecCheby</a></div><div class="ttdeci">bool useMixedPrecCheby</div><div class="ttdef"><b>Definition</b> dftParameters.h:139</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a48ba12508568fe9092b7f7d00951e909"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a48ba12508568fe9092b7f7d00951e909">dftfe::dftParameters::useSubspaceProjectedSHEPGPU</a></div><div class="ttdeci">bool useSubspaceProjectedSHEPGPU</div><div class="ttdef"><b>Definition</b> dftParameters.h:124</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a497d496bcf9221c1b0964e614933a5ea"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a497d496bcf9221c1b0964e614933a5ea">dftfe::dftParameters::allowFullCPUMemSubspaceRot</a></div><div class="ttdeci">bool allowFullCPUMemSubspaceRot</div><div class="ttdef"><b>Definition</b> dftParameters.h:138</div></div>
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+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a4ac992289a85a2b0c78d77940f29ca62"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a4ac992289a85a2b0c78d77940f29ca62">dftfe::dftParameters::mixingParameter</a></div><div class="ttdeci">double mixingParameter</div><div class="ttdef"><b>Definition</b> dftParameters.h:50</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a4b82897e3c35617887a47d22becd7f98"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a4b82897e3c35617887a47d22becd7f98">dftfe::dftParameters::readWfcForPdosPspFile</a></div><div class="ttdeci">bool readWfcForPdosPspFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:143</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a4d830662ad7a66be172a0a7ea1aaf87e"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a4d830662ad7a66be172a0a7ea1aaf87e">dftfe::dftParameters::useTF32Device</a></div><div class="ttdeci">bool useTF32Device</div><div class="ttdef"><b>Definition</b> dftParameters.h:136</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a4eb986c625ed4f9d706634d028ae4812"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a4eb986c625ed4f9d706634d028ae4812">dftfe::dftParameters::setAutoParameters</a></div><div class="ttdeci">void setAutoParameters(const MPI_Comm &amp;mpi_comm_parent)</div></div>
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+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a50bdd409e495e8e88d03eea25a24f1ca"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a50bdd409e495e8e88d03eea25a24f1ca">dftfe::dftParameters::start_magnetization</a></div><div class="ttdeci">double start_magnetization</div><div class="ttdef"><b>Definition</b> dftParameters.h:53</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a513bf52c61ae46bd22ae9b4472dc09f4"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a513bf52c61ae46bd22ae9b4472dc09f4">dftfe::dftParameters::reproducible_output</a></div><div class="ttdeci">bool reproducible_output</div><div class="ttdef"><b>Definition</b> dftParameters.h:100</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a52b4e2872fb286473ac4aac2c2bfbdbb"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a52b4e2872fb286473ac4aac2c2bfbdbb">dftfe::dftParameters::numLevels</a></div><div class="ttdeci">unsigned int numLevels</div><div class="ttdef"><b>Definition</b> dftParameters.h:43</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a53245e5390e98162efec089c9e1f2ea5"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a53245e5390e98162efec089c9e1f2ea5">dftfe::dftParameters::writeLocalizationLengths</a></div><div class="ttdeci">bool writeLocalizationLengths</div><div class="ttdef"><b>Definition</b> dftParameters.h:57</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a55babd0916263f0c5ac0648877280f2b"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a55babd0916263f0c5ac0648877280f2b">dftfe::dftParameters::adaptAndersonMixingParameter</a></div><div class="ttdeci">bool adaptAndersonMixingParameter</div><div class="ttdef"><b>Definition</b> dftParameters.h:51</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a56b4fc41868709c7f427299e6d3df482"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a56b4fc41868709c7f427299e6d3df482">dftfe::dftParameters::autoAdaptBaseMeshSize</a></div><div class="ttdeci">bool autoAdaptBaseMeshSize</div><div class="ttdef"><b>Definition</b> dftParameters.h:81</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a582c49281298861ffcbf56d5e4b4e6a3"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a582c49281298861ffcbf56d5e4b4e6a3">dftfe::dftParameters::nky</a></div><div class="ttdeci">unsigned int nky</div><div class="ttdef"><b>Definition</b> dftParameters.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a592ceb4c131074c5c053e96b5c942f97"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a592ceb4c131074c5c053e96b5c942f97">dftfe::dftParameters::pspCutoffImageCharges</a></div><div class="ttdeci">double pspCutoffImageCharges</div><div class="ttdef"><b>Definition</b> dftParameters.h:167</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a597581e8dac9ea69f7a5ddbc9deaf476"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a597581e8dac9ea69f7a5ddbc9deaf476">dftfe::dftParameters::meshSizeInnerBall</a></div><div class="ttdeci">double meshSizeInnerBall</div><div class="ttdef"><b>Definition</b> dftParameters.h:82</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a5a023d54f4b97002a7c777509cc460c1"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a5a023d54f4b97002a7c777509cc460c1">dftfe::dftParameters::thermostatTimeConstantBOMD</a></div><div class="ttdeci">double thermostatTimeConstantBOMD</div><div class="ttdef"><b>Definition</b> dftParameters.h:195</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a5a10ed5eb0e0459582765f71b60a8754"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a5a10ed5eb0e0459582765f71b60a8754">dftfe::dftParameters::wfcBlockSize</a></div><div class="ttdeci">unsigned int wfcBlockSize</div><div class="ttdef"><b>Definition</b> dftParameters.h:112</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a5e290b67a03d5243ba31d215be254e4c"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a5e290b67a03d5243ba31d215be254e4c">dftfe::dftParameters::subspaceRotDofsBlockSize</a></div><div class="ttdeci">unsigned int subspaceRotDofsBlockSize</div><div class="ttdef"><b>Definition</b> dftParameters.h:114</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a5f46e5ac67aa1a305c65811b52ea737f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a5f46e5ac67aa1a305c65811b52ea737f">dftfe::dftParameters::nkz</a></div><div class="ttdeci">unsigned int nkz</div><div class="ttdef"><b>Definition</b> dftParameters.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a5f543eaa5970df1aba338d3e63f80e45"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a5f543eaa5970df1aba338d3e63f80e45">dftfe::dftParameters::mixingHistory</a></div><div class="ttdeci">unsigned int mixingHistory</div><div class="ttdef"><b>Definition</b> dftParameters.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a5fc3e15c8d7ddfe0ec93d4f9fee1cb74"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a5fc3e15c8d7ddfe0ec93d4f9fee1cb74">dftfe::dftParameters::mixingMethod</a></div><div class="ttdeci">std::string mixingMethod</div><div class="ttdef"><b>Definition</b> dftParameters.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a606916170785aa3470a84322100be401"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a606916170785aa3470a84322100be401">dftfe::dftParameters::timeStepBOMD</a></div><div class="ttdeci">double timeStepBOMD</div><div class="ttdef"><b>Definition</b> dftParameters.h:147</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a60ed5604832e2f14e17b65b9c26e501d"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a60ed5604832e2f14e17b65b9c26e501d">dftfe::dftParameters::spinMixingEnhancementFactor</a></div><div class="ttdeci">double spinMixingEnhancementFactor</div><div class="ttdef"><b>Definition</b> dftParameters.h:50</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a61aeeaf83366820db300f6ba0e6b4a1b"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a61aeeaf83366820db300f6ba0e6b4a1b">dftfe::dftParameters::radiusAtomBall</a></div><div class="ttdeci">double radiusAtomBall</div><div class="ttdef"><b>Definition</b> dftParameters.h:50</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a62300c42fd9740014b1197e8646a9036"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a62300c42fd9740014b1197e8646a9036">dftfe::dftParameters::netCharge</a></div><div class="ttdeci">double netCharge</div><div class="ttdef"><b>Definition</b> dftParameters.h:60</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a638d63fe92653d90795ee8a8725b8991"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a638d63fe92653d90795ee8a8725b8991">dftfe::dftParameters::allowMultipleFilteringPassesAfterFirstScf</a></div><div class="ttdeci">bool allowMultipleFilteringPassesAfterFirstScf</div><div class="ttdef"><b>Definition</b> dftParameters.h:169</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a63b367f44db2c5ea013f5305b399528a"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a63b367f44db2c5ea013f5305b399528a">dftfe::dftParameters::overlapComputeCommunCheby</a></div><div class="ttdeci">bool overlapComputeCommunCheby</div><div class="ttdef"><b>Definition</b> dftParameters.h:140</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a6425e76c6b0e545e8bf57e8a31440f0e"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a6425e76c6b0e545e8bf57e8a31440f0e">dftfe::dftParameters::numberEigenValues</a></div><div class="ttdeci">unsigned int numberEigenValues</div><div class="ttdef"><b>Definition</b> dftParameters.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a6448c676ac51d1a8525f216d9ff9e76a"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a6448c676ac51d1a8525f216d9ff9e76a">dftfe::dftParameters::maxCellUpdateStep</a></div><div class="ttdeci">double maxCellUpdateStep</div><div class="ttdef"><b>Definition</b> dftParameters.h:190</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a645816312e33f264f3871741995ee87f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a645816312e33f264f3871741995ee87f">dftfe::dftParameters::maxIonUpdateStep</a></div><div class="ttdeci">double maxIonUpdateStep</div><div class="ttdef"><b>Definition</b> dftParameters.h:190</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a649ae12e0807df03af06561d13e9a27a"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a649ae12e0807df03af06561d13e9a27a">dftfe::dftParameters::dftParameters</a></div><div class="ttdeci">dftParameters()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a697d5794a313cab20190eaa57c469a97"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a697d5794a313cab20190eaa57c469a97">dftfe::dftParameters::dc_d3cutoff3</a></div><div class="ttdeci">double dc_d3cutoff3</div><div class="ttdef"><b>Definition</b> dftParameters.h:181</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a69e15d4de72201067bd32709068c1aba"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a69e15d4de72201067bd32709068c1aba">dftfe::dftParameters::scalapackParalProcs</a></div><div class="ttdeci">unsigned int scalapackParalProcs</div><div class="ttdef"><b>Definition</b> dftParameters.h:117</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a6b8cc0d451f3844f704e008f74ed93fb"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a6b8cc0d451f3844f704e008f74ed93fb">dftfe::dftParameters::meshAdaption</a></div><div class="ttdeci">bool meshAdaption</div><div class="ttdef"><b>Definition</b> dftParameters.h:89</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a6bf721c3fe4e6bcfad460e6eabd99cfe"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a6bf721c3fe4e6bcfad460e6eabd99cfe">dftfe::dftParameters::topfrac</a></div><div class="ttdeci">double topfrac</div><div class="ttdef"><b>Definition</b> dftParameters.h:83</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a6c5b28f50bf563cd4ef5197bda503d12"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a6c5b28f50bf563cd4ef5197bda503d12">dftfe::dftParameters::gaussianOrderForce</a></div><div class="ttdeci">double gaussianOrderForce</div><div class="ttdef"><b>Definition</b> dftParameters.h:151</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a6cb31b5acd2a52f5445850d0bfb4fa7f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a6cb31b5acd2a52f5445850d0bfb4fa7f">dftfe::dftParameters::spinPolarized</a></div><div class="ttdeci">unsigned int spinPolarized</div><div class="ttdef"><b>Definition</b> dftParameters.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a6cc82f371365551da05d3cfea5687716"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a6cc82f371365551da05d3cfea5687716">dftfe::dftParameters::atomicMassesFile</a></div><div class="ttdeci">std::string atomicMassesFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:164</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a71824922b64eb0c464ef2080c8b1781f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a71824922b64eb0c464ef2080c8b1781f">dftfe::dftParameters::ionOptSolver</a></div><div class="ttdeci">std::string ionOptSolver</div><div class="ttdef"><b>Definition</b> dftParameters.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a718dcc9b1c7852e42a4208720b7882a7"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a718dcc9b1c7852e42a4208720b7882a7">dftfe::dftParameters::restartFolder</a></div><div class="ttdeci">std::string restartFolder</div><div class="ttdef"><b>Definition</b> dftParameters.h:76</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a731348021334d1c0b21f27343d3e0acd"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a731348021334d1c0b21f27343d3e0acd">dftfe::dftParameters::maxLineSearchIterCGPRP</a></div><div class="ttdeci">unsigned int maxLineSearchIterCGPRP</div><div class="ttdef"><b>Definition</b> dftParameters.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a754eabf05f3b6b41ee234081e53e3f1c"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a754eabf05f3b6b41ee234081e53e3f1c">dftfe::dftParameters::MaxWallTime</a></div><div class="ttdeci">double MaxWallTime</div><div class="ttdef"><b>Definition</b> dftParameters.h:194</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a7cc2b83e99ac1faecfa02ce8bea846ff"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a7cc2b83e99ac1faecfa02ce8bea846ff">dftfe::dftParameters::TVal</a></div><div class="ttdeci">double TVal</div><div class="ttdef"><b>Definition</b> dftParameters.h:52</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a7f3eb4176f12016b5b03f9e10da961ac"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a7f3eb4176f12016b5b03f9e10da961ac">dftfe::dftParameters::startingWFCType</a></div><div class="ttdeci">std::string startingWFCType</div><div class="ttdef"><b>Definition</b> dftParameters.h:108</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a7f58747474f485c64f6793550b0ddcb3"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a7f58747474f485c64f6793550b0ddcb3">dftfe::dftParameters::useELPA</a></div><div class="ttdeci">bool useELPA</div><div class="ttdef"><b>Definition</b> dftParameters.h:131</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a7ffcfa3038392ef5168156e6dfa6fdde"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a7ffcfa3038392ef5168156e6dfa6fdde">dftfe::dftParameters::xlbomdKernelRankUpdateFDParameter</a></div><div class="ttdeci">double xlbomdKernelRankUpdateFDParameter</div><div class="ttdef"><b>Definition</b> dftParameters.h:158</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a802cf41fa22e01e0ff4f4eec1bb47ea0"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a802cf41fa22e01e0ff4f4eec1bb47ea0">dftfe::dftParameters::computeEnergyEverySCF</a></div><div class="ttdeci">bool computeEnergyEverySCF</div><div class="ttdef"><b>Definition</b> dftParameters.h:116</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a8152a9ea257c85fcfc108cd05403eb54"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a8152a9ea257c85fcfc108cd05403eb54">dftfe::dftParameters::writeBandsFile</a></div><div class="ttdeci">bool writeBandsFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:57</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a84bc480b8838d8570cc6d96cba28c3e2"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a84bc480b8838d8570cc6d96cba28c3e2">dftfe::dftParameters::outerAtomBallRadius</a></div><div class="ttdeci">double outerAtomBallRadius</div><div class="ttdef"><b>Definition</b> dftParameters.h:80</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a8658bb75527cb70972751020e2d12184"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a8658bb75527cb70972751020e2d12184">dftfe::dftParameters::isIonForce</a></div><div class="ttdeci">bool isIonForce</div><div class="ttdef"><b>Definition</b> dftParameters.h:88</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a87b8f0d35e69e5bb6d332015b2b2957f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a87b8f0d35e69e5bb6d332015b2b2957f">dftfe::dftParameters::useMixedPrecXTHXSpectrumSplit</a></div><div class="ttdeci">bool useMixedPrecXTHXSpectrumSplit</div><div class="ttdef"><b>Definition</b> dftParameters.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a87d3c90c6a7deaec4e6a21e2bcfb2d03"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a87d3c90c6a7deaec4e6a21e2bcfb2d03">dftfe::dftParameters::useSymm</a></div><div class="ttdeci">bool useSymm</div><div class="ttdef"><b>Definition</b> dftParameters.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a881c0723e5092869f59c9c2285a3e799"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a881c0723e5092869f59c9c2285a3e799">dftfe::dftParameters::poissonGPU</a></div><div class="ttdeci">bool poissonGPU</div><div class="ttdef"><b>Definition</b> dftParameters.h:46</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a898b8a65b5805df9cb48f8e5e7be551b"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a898b8a65b5805df9cb48f8e5e7be551b">dftfe::dftParameters::finiteElementPolynomialOrder</a></div><div class="ttdeci">unsigned int finiteElementPolynomialOrder</div><div class="ttdef"><b>Definition</b> dftParameters.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a899485928aa6aa92b1b06ac6165e8477"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a899485928aa6aa92b1b06ac6165e8477">dftfe::dftParameters::dc_dampingParameterFilename</a></div><div class="ttdeci">std::string dc_dampingParameterFilename</div><div class="ttdef"><b>Definition</b> dftParameters.h:179</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a8acf68f17d1766b507161475cc672fd8"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a8acf68f17d1766b507161475cc672fd8">dftfe::dftParameters::loadRhoData</a></div><div class="ttdeci">bool loadRhoData</div><div class="ttdef"><b>Definition</b> dftParameters.h:97</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a8c4279efe140a446c0c3043f20f395d2"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a8c4279efe140a446c0c3043f20f395d2">dftfe::dftParameters::nonLinearCoreCorrection</a></div><div class="ttdeci">bool nonLinearCoreCorrection</div><div class="ttdef"><b>Definition</b> dftParameters.h:162</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a8d70f5af96eea70b8559b10833efeac0"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a8d70f5af96eea70b8559b10833efeac0">dftfe::dftParameters::selfConsistentSolverTolerance</a></div><div class="ttdeci">double selfConsistentSolverTolerance</div><div class="ttdef"><b>Definition</b> dftParameters.h:52</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a8dc7728b4ef32505043df4630b6e54e3"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a8dc7728b4ef32505043df4630b6e54e3">dftfe::dftParameters::keepScratchFolder</a></div><div class="ttdeci">bool keepScratchFolder</div><div class="ttdef"><b>Definition</b> dftParameters.h:95</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a8ddf2f86639ef7ae8e0398172d8d1675"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a8ddf2f86639ef7ae8e0398172d8d1675">dftfe::dftParameters::mpiAllReduceMessageBlockSizeMB</a></div><div class="ttdeci">double mpiAllReduceMessageBlockSizeMB</div><div class="ttdef"><b>Definition</b> dftParameters.h:123</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a8edabe09740d03d7368e5a7731bc2539"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a8edabe09740d03d7368e5a7731bc2539">dftfe::dftParameters::highestStateOfInterestForChebFiltering</a></div><div class="ttdeci">unsigned int highestStateOfInterestForChebFiltering</div><div class="ttdef"><b>Definition</b> dftParameters.h:170</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a90c1b53f11be5b2e7382778a030d271b"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a90c1b53f11be5b2e7382778a030d271b">dftfe::dftParameters::maxJacobianRatioFactorForMD</a></div><div class="ttdeci">double maxJacobianRatioFactorForMD</div><div class="ttdef"><b>Definition</b> dftParameters.h:144</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a91f881759a11ff4b08d2c9bc4ef41102"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a91f881759a11ff4b08d2c9bc4ef41102">dftfe::dftParameters::solverMode</a></div><div class="ttdeci">std::string solverMode</div><div class="ttdef"><b>Definition</b> dftParameters.h:94</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a9262ed79b6bc10ba8c2ab5eaa50f0a71"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a9262ed79b6bc10ba8c2ab5eaa50f0a71">dftfe::dftParameters::constraintMagnetization</a></div><div class="ttdeci">bool constraintMagnetization</div><div class="ttdef"><b>Definition</b> dftParameters.h:56</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a9419961b863a64dcfdc2ca48791a8499"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a9419961b863a64dcfdc2ca48791a8499">dftfe::dftParameters::reuseWfcGeoOpt</a></div><div class="ttdeci">bool reuseWfcGeoOpt</div><div class="ttdef"><b>Definition</b> dftParameters.h:121</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a9423331ee0aebf60200c0c4225075535"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a9423331ee0aebf60200c0c4225075535">dftfe::dftParameters::pinnedNodeForPBC</a></div><div class="ttdeci">bool pinnedNodeForPBC</div><div class="ttdef"><b>Definition</b> dftParameters.h:57</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a9947ddb5e69ad0c7d2cafdc81a3c22cd"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a9947ddb5e69ad0c7d2cafdc81a3c22cd">dftfe::dftParameters::domainBoundingVectorsFile</a></div><div class="ttdeci">std::string domainBoundingVectorsFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a9c175299d9cf1d8f126a43cfa5b21879"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a9c175299d9cf1d8f126a43cfa5b21879">dftfe::dftParameters::adaptiveRankRelTolLRD</a></div><div class="ttdeci">double adaptiveRankRelTolLRD</div><div class="ttdef"><b>Definition</b> dftParameters.h:66</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a9d859d8c839358fb6c5f22d0efc76a48"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a9d859d8c839358fb6c5f22d0efc76a48">dftfe::dftParameters::extrapolateDensity</a></div><div class="ttdeci">int extrapolateDensity</div><div class="ttdef"><b>Definition</b> dftParameters.h:146</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a9dd1b3d5cdf5735f88d0f197e952af6d"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a9dd1b3d5cdf5735f88d0f197e952af6d">dftfe::dftParameters::writeDensitySolutionFields</a></div><div class="ttdeci">bool writeDensitySolutionFields</div><div class="ttdef"><b>Definition</b> dftParameters.h:104</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_a9ede5a4bc015130016910db984c04776"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#a9ede5a4bc015130016910db984c04776">dftfe::dftParameters::writeStructreEnergyForcesFileForPostProcess</a></div><div class="ttdeci">bool writeStructreEnergyForcesFileForPostProcess</div><div class="ttdef"><b>Definition</b> dftParameters.h:199</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aa2d71539a32d57c06c169ad1c342da25"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aa2d71539a32d57c06c169ad1c342da25">dftfe::dftParameters::isPseudopotential</a></div><div class="ttdeci">bool isPseudopotential</div><div class="ttdef"><b>Definition</b> dftParameters.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aa2ef4a8a131534f030f9f682c1bb6dd2"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aa2ef4a8a131534f030f9f682c1bb6dd2">dftfe::dftParameters::dc_dispersioncorrectiontype</a></div><div class="ttdeci">unsigned int dc_dispersioncorrectiontype</div><div class="ttdef"><b>Definition</b> dftParameters.h:175</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aa36dcdd671fb3cf8b09c088cc74fa65c"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aa36dcdd671fb3cf8b09c088cc74fa65c">dftfe::dftParameters::useMeshSizesFromAtomsFile</a></div><div class="ttdeci">bool useMeshSizesFromAtomsFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:155</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aa3be2853a108846598e897e7a07dbe42"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aa3be2853a108846598e897e7a07dbe42">dftfe::dftParameters::restaScreeningLength</a></div><div class="ttdeci">double restaScreeningLength</div><div class="ttdef"><b>Definition</b> dftParameters.h:83</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aa4fe36d23263644ac872258927d03e92"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aa4fe36d23263644ac872258927d03e92">dftfe::dftParameters::bandParalOpt</a></div><div class="ttdeci">bool bandParalOpt</div><div class="ttdef"><b>Definition</b> dftParameters.h:134</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aa590e5f13af6576a1dd8324bf12233f5"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aa590e5f13af6576a1dd8324bf12233f5">dftfe::dftParameters::spectrumSplitStartingScfIter</a></div><div class="ttdeci">unsigned int spectrumSplitStartingScfIter</div><div class="ttdef"><b>Definition</b> dftParameters.h:130</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aa94cca27de7a4ccfbc9630ecd5093b48"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aa94cca27de7a4ccfbc9630ecd5093b48">dftfe::dftParameters::maxStaggeredCycles</a></div><div class="ttdeci">unsigned int maxStaggeredCycles</div><div class="ttdef"><b>Definition</b> dftParameters.h:189</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aaac8ec0693f2589d2ac09c5833f1545f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aaac8ec0693f2589d2ac09c5833f1545f">dftfe::dftParameters::restaFermiWavevector</a></div><div class="ttdeci">double restaFermiWavevector</div><div class="ttdef"><b>Definition</b> dftParameters.h:84</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aac98da4a3110ae8cb5d1d1db258f0764"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aac98da4a3110ae8cb5d1d1db258f0764">dftfe::dftParameters::periodicZ</a></div><div class="ttdeci">bool periodicZ</div><div class="ttdef"><b>Definition</b> dftParameters.h:55</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aaf58230e59c5d155c0a4d841e768f44c"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aaf58230e59c5d155c0a4d841e768f44c">dftfe::dftParameters::useMixedPrecCGS_O</a></div><div class="ttdeci">bool useMixedPrecCGS_O</div><div class="ttdef"><b>Definition</b> dftParameters.h:126</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ab1cf39e9ce04478d5b637b5010ed4944"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ab1cf39e9ce04478d5b637b5010ed4944">dftfe::dftParameters::lbfgsNumPastSteps</a></div><div class="ttdeci">unsigned int lbfgsNumPastSteps</div><div class="ttdef"><b>Definition</b> dftParameters.h:187</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ab1e0f6fd150f730c6306c0ef684676a0"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ab1e0f6fd150f730c6306c0ef684676a0">dftfe::dftParameters::isCellStress</a></div><div class="ttdeci">bool isCellStress</div><div class="ttdef"><b>Definition</b> dftParameters.h:88</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ab1ea947fa06a01a3a2a0823c02393523"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ab1ea947fa06a01a3a2a0823c02393523">dftfe::dftParameters::numSCFIterations</a></div><div class="ttdeci">unsigned int numSCFIterations</div><div class="ttdef"><b>Definition</b> dftParameters.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ab3ad2a383b92fc7d4c89556e7bdbcbac"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ab3ad2a383b92fc7d4c89556e7bdbcbac">dftfe::dftParameters::ionRelaxFlagsFile</a></div><div class="ttdeci">std::string ionRelaxFlagsFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:75</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ab7158d579cdec773142127159d4f13d8"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ab7158d579cdec773142127159d4f13d8">dftfe::dftParameters::natoms</a></div><div class="ttdeci">unsigned int natoms</div><div class="ttdef"><b>Definition</b> dftParameters.h:119</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ab9aa148f1f1052e7bc7583363296d8ce"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ab9aa148f1f1052e7bc7583363296d8ce">dftfe::dftParameters::writeLdosFile</a></div><div class="ttdeci">bool writeLdosFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:57</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_abafa118ebce2caee310f26902b548a83"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#abafa118ebce2caee310f26902b548a83">dftfe::dftParameters::useDensityMatrixPerturbationRankUpdates</a></div><div class="ttdeci">bool useDensityMatrixPerturbationRankUpdates</div><div class="ttdef"><b>Definition</b> dftParameters.h:157</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_abd346febbdb6ff2aff7235feaaf261b3"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#abd346febbdb6ff2aff7235feaaf261b3">dftfe::dftParameters::kPointDataFile</a></div><div class="ttdeci">std::string kPointDataFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_abedadd43c574cee4d2a731659ecd1b8d"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#abedadd43c574cee4d2a731659ecd1b8d">dftfe::dftParameters::useDevice</a></div><div class="ttdeci">bool useDevice</div><div class="ttdef"><b>Definition</b> dftParameters.h:135</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ac0d1ad2326dc4132990b67ae301f89a4"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ac0d1ad2326dc4132990b67ae301f89a4">dftfe::dftParameters::nkx</a></div><div class="ttdeci">unsigned int nkx</div><div class="ttdef"><b>Definition</b> dftParameters.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ac12986180a7830b5cc1d21644c0cd571"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ac12986180a7830b5cc1d21644c0cd571">dftfe::dftParameters::useMixedPrecCommunOnlyXTHXCGSO</a></div><div class="ttdeci">bool useMixedPrecCommunOnlyXTHXCGSO</div><div class="ttdef"><b>Definition</b> dftParameters.h:129</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ac1eda09954750e2a6e4b60f203ab4039"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ac1eda09954750e2a6e4b60f203ab4039">dftfe::dftParameters::dc_d3ATM</a></div><div class="ttdeci">bool dc_d3ATM</div><div class="ttdef"><b>Definition</b> dftParameters.h:177</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ac2ab80f8fb177194a6ca51d04b856fb7"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ac2ab80f8fb177194a6ca51d04b856fb7">dftfe::dftParameters::offsetFlagY</a></div><div class="ttdeci">unsigned int offsetFlagY</div><div class="ttdef"><b>Definition</b> dftParameters.h:40</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ac47f9ddfcb70b3a3ab7938d176473bb9"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ac47f9ddfcb70b3a3ab7938d176473bb9">dftfe::dftParameters::MDTrack</a></div><div class="ttdeci">int MDTrack</div><div class="ttdef"><b>Definition</b> dftParameters.h:197</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ac51c7e1ce7b785fcf261f89928c03162"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ac51c7e1ce7b785fcf261f89928c03162">dftfe::dftParameters::verbosity</a></div><div class="ttdeci">int verbosity</div><div class="ttdef"><b>Definition</b> dftParameters.h:93</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ac6e1f8444a5ea78a20a6c517263c502e"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ac6e1f8444a5ea78a20a6c517263c502e">dftfe::dftParameters::betaTol</a></div><div class="ttdeci">double betaTol</div><div class="ttdef"><b>Definition</b> dftParameters.h:67</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ac8a378332dc47af5c0f052d40e8b0093"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ac8a378332dc47af5c0f052d40e8b0093">dftfe::dftParameters::dc_d3cutoffCN</a></div><div class="ttdeci">double dc_d3cutoffCN</div><div class="ttdef"><b>Definition</b> dftParameters.h:182</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ac9302095e3a347e3e62550f7a63b02df"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ac9302095e3a347e3e62550f7a63b02df">dftfe::dftParameters::gaussianOrderMoveMeshToAtoms</a></div><div class="ttdeci">double gaussianOrderMoveMeshToAtoms</div><div class="ttdef"><b>Definition</b> dftParameters.h:152</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_acb6168d145afa1ba83fe63881eefabf0"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#acb6168d145afa1ba83fe63881eefabf0">dftfe::dftParameters::chebyshevTolerance</a></div><div class="ttdeci">double chebyshevTolerance</div><div class="ttdef"><b>Definition</b> dftParameters.h:83</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad19e5331e64d5974bc64a6d87b1e600a"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad19e5331e64d5974bc64a6d87b1e600a">dftfe::dftParameters::methodSubTypeLRD</a></div><div class="ttdeci">std::string methodSubTypeLRD</div><div class="ttdef"><b>Definition</b> dftParameters.h:65</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad272e2d7f0df3103096ef39612ad8c6e"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad272e2d7f0df3103096ef39612ad8c6e">dftfe::dftParameters::memOptMode</a></div><div class="ttdeci">bool memOptMode</div><div class="ttdef"><b>Definition</b> dftParameters.h:172</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad2c123d6b835c6f891773455f2e58890"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad2c123d6b835c6f891773455f2e58890">dftfe::dftParameters::parse_parameters</a></div><div class="ttdeci">void parse_parameters(const std::string &amp;parameter_file, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const std::string mode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool _useDevice=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad494b26cce36ae31ed9880be1e7b39f7"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad494b26cce36ae31ed9880be1e7b39f7">dftfe::dftParameters::deviceFineGrainedTimings</a></div><div class="ttdeci">bool deviceFineGrainedTimings</div><div class="ttdef"><b>Definition</b> dftParameters.h:137</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad5c5310cc43c2b02b00875f54bc95a46"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad5c5310cc43c2b02b00875f54bc95a46">dftfe::dftParameters::restrictToOnePass</a></div><div class="ttdeci">bool restrictToOnePass</div><div class="ttdef"><b>Definition</b> dftParameters.h:109</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad67a16954e339f095f4ed40433a6b4d7"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad67a16954e339f095f4ed40433a6b4d7">dftfe::dftParameters::optimizationMode</a></div><div class="ttdeci">std::string optimizationMode</div><div class="ttdef"><b>Definition</b> dftParameters.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad7cbe04ea4d188239c949d944e84b338"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad7cbe04ea4d188239c949d944e84b338">dftfe::dftParameters::absPoissonSolverToleranceLRD</a></div><div class="ttdeci">double absPoissonSolverToleranceLRD</div><div class="ttdef"><b>Definition</b> dftParameters.h:68</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad848edfd3de5ed1e1890565fd2d79663"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad848edfd3de5ed1e1890565fd2d79663">dftfe::dftParameters::toleranceKinetic</a></div><div class="ttdeci">double toleranceKinetic</div><div class="ttdef"><b>Definition</b> dftParameters.h:90</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad892483cedcc119fae135e785869beb0"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad892483cedcc119fae135e785869beb0">dftfe::dftParameters::timeReversal</a></div><div class="ttdeci">bool timeReversal</div><div class="ttdef"><b>Definition</b> dftParameters.h:56</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad91b4178dfc161875564aff8d47a2b9b"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad91b4178dfc161875564aff8d47a2b9b">dftfe::dftParameters::useELPADeviceKernel</a></div><div class="ttdeci">bool useELPADeviceKernel</div><div class="ttdef"><b>Definition</b> dftParameters.h:171</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ad91eb278f205313b5b3918cef6531703"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ad91eb278f205313b5b3918cef6531703">dftfe::dftParameters::offsetFlagZ</a></div><div class="ttdeci">unsigned int offsetFlagZ</div><div class="ttdef"><b>Definition</b> dftParameters.h:40</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ada27a2576c3d82e1b00538821ef74203"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ada27a2576c3d82e1b00538821ef74203">dftfe::dftParameters::maxLinearSolverIterations</a></div><div class="ttdeci">unsigned int maxLinearSolverIterations</div><div class="ttdef"><b>Definition</b> dftParameters.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_adaa5ba04d6ae96ab175927b1eb46c60f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#adaa5ba04d6ae96ab175927b1eb46c60f">dftfe::dftParameters::useMixedPrecSubspaceRotRR</a></div><div class="ttdeci">bool useMixedPrecSubspaceRotRR</div><div class="ttdef"><b>Definition</b> dftParameters.h:128</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_adb98f25931bbaf8de75083dc2e6f7b33"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#adb98f25931bbaf8de75083dc2e6f7b33">dftfe::dftParameters::useFlatTopGenerator</a></div><div class="ttdeci">bool useFlatTopGenerator</div><div class="ttdef"><b>Definition</b> dftParameters.h:153</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ae22f7484bbfe9eff7d43ffe7958606cb"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ae22f7484bbfe9eff7d43ffe7958606cb">dftfe::dftParameters::tempControllerTypeBOMD</a></div><div class="ttdeci">std::string tempControllerTypeBOMD</div><div class="ttdef"><b>Definition</b> dftParameters.h:196</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ae31688817ffb5b5dfb9ff5baa6587af7"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ae31688817ffb5b5dfb9ff5baa6587af7">dftfe::dftParameters::xc_id</a></div><div class="ttdeci">unsigned int xc_id</div><div class="ttdef"><b>Definition</b> dftParameters.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ae5083a2788335f4c48f4bc09a8bbacf9"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ae5083a2788335f4c48f4bc09a8bbacf9">dftfe::dftParameters::numberWaveFunctionsForEstimate</a></div><div class="ttdeci">unsigned int numberWaveFunctionsForEstimate</div><div class="ttdef"><b>Definition</b> dftParameters.h:43</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_ae5c023b60b3fe965e0ce886091973a31"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#ae5c023b60b3fe965e0ce886091973a31">dftfe::dftParameters::autoDeviceBlockSizes</a></div><div class="ttdeci">bool autoDeviceBlockSizes</div><div class="ttdef"><b>Definition</b> dftParameters.h:142</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_aea8caf1c9c7ede3402edd1ee12ad1436"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#aea8caf1c9c7ede3402edd1ee12ad1436">dftfe::dftParameters::useMixedPrecCGS_SR</a></div><div class="ttdeci">bool useMixedPrecCGS_SR</div><div class="ttdef"><b>Definition</b> dftParameters.h:125</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_af0da06ffc63762055c41b44342424622"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#af0da06ffc63762055c41b44342424622">dftfe::dftParameters::TotalImages</a></div><div class="ttdeci">unsigned int TotalImages</div><div class="ttdef"><b>Definition</b> dftParameters.h:149</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_af258937427b4d8fca5cd838cef583796"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#af258937427b4d8fca5cd838cef583796">dftfe::dftParameters::estimateJacCondNoFinalSCFIter</a></div><div class="ttdeci">bool estimateJacCondNoFinalSCFIter</div><div class="ttdef"><b>Definition</b> dftParameters.h:70</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_af27e7bb0146d8defa59a8f15bd6d8458"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#af27e7bb0146d8defa59a8f15bd6d8458">dftfe::dftParameters::dc_d3dampingtype</a></div><div class="ttdeci">unsigned int dc_d3dampingtype</div><div class="ttdef"><b>Definition</b> dftParameters.h:176</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_af4bc86c7dd5fd54bcd8d713f0251b52d"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#af4bc86c7dd5fd54bcd8d713f0251b52d">dftfe::dftParameters::chebyshevOrder</a></div><div class="ttdeci">unsigned int chebyshevOrder</div><div class="ttdef"><b>Definition</b> dftParameters.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_af51b1073e94542b1c85231f384be6142"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#af51b1073e94542b1c85231f384be6142">dftfe::dftParameters::maxLinearSolverIterationsHelmholtz</a></div><div class="ttdeci">unsigned int maxLinearSolverIterationsHelmholtz</div><div class="ttdef"><b>Definition</b> dftParameters.h:44</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_af5dd7944084dcb7ef2b61f22ca6e2fb4"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#af5dd7944084dcb7ef2b61f22ca6e2fb4">dftfe::dftParameters::coordinatesGaussianDispFile</a></div><div class="ttdeci">std::string coordinatesGaussianDispFile</div><div class="ttdef"><b>Definition</b> dftParameters.h:78</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_af66c14504fbf271cc6f1a63ed1f4d84f"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#af66c14504fbf271cc6f1a63ed1f4d84f">dftfe::dftParameters::numCoreWfcXtHX</a></div><div class="ttdeci">unsigned int numCoreWfcXtHX</div><div class="ttdef"><b>Definition</b> dftParameters.h:111</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_af85678dbe1ce046b64a1a1e6a396d680"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#af85678dbe1ce046b64a1a1e6a396d680">dftfe::dftParameters::meshSizeOuterDomain</a></div><div class="ttdeci">double meshSizeOuterDomain</div><div class="ttdef"><b>Definition</b> dftParameters.h:80</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_af87a79e095a9b0cd8f3c0b25e1e9310c"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#af87a79e095a9b0cd8f3c0b25e1e9310c">dftfe::dftParameters::meshSizeOuterBall</a></div><div class="ttdeci">double meshSizeOuterBall</div><div class="ttdef"><b>Definition</b> dftParameters.h:82</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_afa14d903aa8597cc3c37682db1d2703b"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#afa14d903aa8597cc3c37682db1d2703b">dftfe::dftParameters::startingNormLRDLargeDamping</a></div><div class="ttdeci">double startingNormLRDLargeDamping</div><div class="ttdef"><b>Definition</b> dftParameters.h:64</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_afb5c7bf291da1511e7c78a877a14bf4c"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#afb5c7bf291da1511e7c78a877a14bf4c">dftfe::dftParameters::writeDensityQuadData</a></div><div class="ttdeci">bool writeDensityQuadData</div><div class="ttdef"><b>Definition</b> dftParameters.h:106</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_afcb13680c1238192eeb7684321b44770"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#afcb13680c1238192eeb7684321b44770">dftfe::dftParameters::writeWfcSolutionFields</a></div><div class="ttdeci">bool writeWfcSolutionFields</div><div class="ttdef"><b>Definition</b> dftParameters.h:102</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html_afdd820ba75e3ca5eedb81e566c389175"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html#afdd820ba75e3ca5eedb81e566c389175">dftfe::dftParameters::overlapComputeCommunOrthoRR</a></div><div class="ttdeci">bool overlapComputeCommunOrthoRR</div><div class="ttdef"><b>Definition</b> dftParameters.h:141</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<tr class="separator:aa4eb730fa103524c924c0e0860ade0b8"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:aa50216d4c39752e65055aff5ec377421"><td class="mdescLeft">&#160;</td><td class="mdescRight">Wrapper to print current memory usage (prints only the maximum across mpiComm) using PetscMemoryGetCurrentUsage.  <br /></td></tr>
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+<tr class="memitem:adfc4fda60705bb297d20f1ed78ec2155" id="r_adfc4fda60705bb297d20f1ed78ec2155"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1dft_utils.html#adfc4fda60705bb297d20f1ed78ec2155">dftfe::dftUtils::DeclExceptionMsg</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ExcNotImplementedYet</a>, &quot;This <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">functionality</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">is</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">not</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">implemented</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">yet</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">or</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">not</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">needed</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">to</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">be</a> implemented.&quot;)</td></tr>
+<tr class="memdesc:adfc4fda60705bb297d20f1ed78ec2155"><td class="mdescLeft">&#160;</td><td class="mdescRight">Exception handler for not implemented functionality.  <br /></td></tr>
+<tr class="separator:adfc4fda60705bb297d20f1ed78ec2155"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af6662a00711ddc0f6bc8e37ab112ed5d" id="r_af6662a00711ddc0f6bc8e37ab112ed5d"><td class="memItemLeft" align="right" valign="top">&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1dft_utils.html#af6662a00711ddc0f6bc8e37ab112ed5d">dftfe::dftUtils::DeclExceptionMsg</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ExcInternalError</a>, &quot;DFT-FE internal error.&quot;)</td></tr>
+<tr class="memdesc:af6662a00711ddc0f6bc8e37ab112ed5d"><td class="mdescLeft">&#160;</td><td class="mdescRight">Exception handler for DFT-FE internal error.  <br /></td></tr>
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+</div>
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+  <div class="headertitle"><div class="title">dftUtils.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="dft_utils_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef dftUtils_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define dftUtils_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   *  @brief Contains repeatedly used functions in the KSDFT calculations</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   *  @author Sambit Das, Krishnendu Ghosh, Phani Motamarri</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">namespace </span>dftUtils</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keyword">extern</span> <span class="stringliteral">&quot;C&quot;</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    {</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      <span class="comment">// lapack Ax=b</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>      <span class="keywordtype">void</span></div>
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+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>             <span class="keywordtype">int</span> *   <a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
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+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> = 0.0;</div>
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+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <span class="keywordflow">else</span></div>
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+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> = -21.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 3.0) *</div>
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+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>                (5.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M_PI</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 8.0));</div>
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+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>;</div>
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+</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span> </div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00069" data-start="{" data-end="}">
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a46110cc38e1a2d4cccfa5fcad5969791">   69</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a46110cc38e1a2d4cccfa5fcad5969791">smearedChargeDr</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>)</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    {</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> &gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>)</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>        {</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> = 0.0;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>        }</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>        {</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> =</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>            (-63.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 2.0) * (6.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> + 3.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>) -</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>             63.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 3.0) * (4.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>)) /</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>            (5.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M_PI</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 8.0));</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>        }</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    }</div>
+</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span> </div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00087" data-start="{" data-end="}">
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a15c9bd0524aa6c965278c90c8ff0d18c">   87</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a15c9bd0524aa6c965278c90c8ff0d18c">smearedPot</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>)</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    {</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> &gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>)</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>        {</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> = 1.0 / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>        }</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>      <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>        {</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> = (9.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, 7.0) - 30.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, 6.0) * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a> +</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>                 28.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, 5.0) * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 2.0) -</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>                 14.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, 2.0) * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 5) + 12.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 7)) /</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>                (5.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 8.0));</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>        }</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>;</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    }</div>
+</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    <span class="comment">// derivative w.r.t r</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00106" data-start="{" data-end="}">
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a209b19b28e8259ac7e0cd5dcc99704ac">  106</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a209b19b28e8259ac7e0cd5dcc99704ac">smearedPotDr</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>)</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>    {</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>;</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>      <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> &gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>)</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>        {</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> = -1.0 / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, 2.0);</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>        }</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>      <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>        {</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> = (63.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, 6.0) - 180.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, 5.0) * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a> +</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>                 140.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, 4.0) * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 2.0) -</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>                 28.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, 1.0) * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 5)) /</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>                (5.0 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>, 8.0));</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>        }</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>;</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>    }</div>
+</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span> </div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>    <span class="keyword">inline</span> std::vector&lt;double&gt;</div>
+<div class="foldopen" id="foldopen00124" data-start="{" data-end="}">
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#aeac281264238a68abaf9dd7be44a6d3e">  124</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#aeac281264238a68abaf9dd7be44a6d3e">getFractionalCoordinates</a>(</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectorsFlattened</a>,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">coordWithRespectToCellCorner</a>)</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>    {</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      std::vector&lt;double&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectorsDup</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectorsFlattened</a>;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>      std::vector&lt;double&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">coordDup</a>          = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">coordWithRespectToCellCorner</a>;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>      <span class="comment">// to get the fractionalCoords, solve a linear</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>      <span class="comment">// system of equations</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>      <span class="keywordtype">int</span> N    = 3;</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NRHS</a> = 1;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>      <span class="keywordtype">int</span> <a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>  = 3;</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>      <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IPIV</a>[3];</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>      <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>      <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a2a7c59f741f731f16db9771b470e66c7">dgesv_</a>(&amp;N,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>             &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NRHS</a>,</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>             &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectorsDup</a>[0],</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>             &amp;<a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>             &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IPIV</a>[0],</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>             &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">coordDup</a>[0],</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>             &amp;<a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>             &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a> == 0,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>                  dealii::ExcMessage(</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>                    <span class="stringliteral">&quot;LU solve in finding fractional coordinates failed.&quot;</span>));</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">coordDup</a>;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>    }</div>
+</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment"></span> </div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">    /** @brief Calculates value of composite generator</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a41080f57d452717c89539d41150c991b">  158</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a41080f57d452717c89539d41150c991b">getCompositeGeneratorVal</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rc</a>,</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>                             <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>,</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>                             <span class="keyword">const</span> <span class="keywordtype">double</span> a0,</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>                             <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">power</a>);</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment"></span> </div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">    /** @brief Create bounding box around a sphere.</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     *  @param  sphere center</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     *  @param  sphere radius</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     *  @return bounding box</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>    dealii::BoundingBox&lt;3&gt;</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#aa26c95fb5d563176b7f5deb897febaa9">  170</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#aa26c95fb5d563176b7f5deb897febaa9">createBoundingBoxForSphere</a>(<span class="keyword">const</span> dealii::Point&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">center</a>,</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>                               <span class="keyword">const</span> <span class="keywordtype">double</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sphereRadius</a>);</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment"></span> </div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">    /** @brief Calculates partial occupancy of the atomic orbital using</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">     *  Fermi-Dirac smearing.</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">     *  @param  eigenValue</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">     *  @param  fermiEnergy</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">     *  @param  kb Boltzmann constant</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment">     *  @param  T smearing temperature</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">     *  @return double The partial occupancy of the orbital</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a3b1d6099a85fe1168b8f7fd56b1a646d">  183</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a3b1d6099a85fe1168b8f7fd56b1a646d">getPartialOccupancy</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValue</a>,</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>                        <span class="keyword">const</span> <span class="keywordtype">double</span> fermiEnergy,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>                        <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kb</a>,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>                        <span class="keyword">const</span> <span class="keywordtype">double</span> T);</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment"></span> </div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">    /** @brief Calculates the derivative of the partial occupancy of the atomic orbital</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">     * with respect to (x=eigenvalue-fermiEnergy) using Fermi-Dirac smearing.</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">     *  @param  eigenValue</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">     *  @param  fermiEnergy</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">     *  @param  kb Boltzmann constant</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">     *  @param  T smearing temperature</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">     *  @return double The partial occupancy derivative of the orbital</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#aca959162fdbd949b5a6c8a24b5ff452f">  198</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#aca959162fdbd949b5a6c8a24b5ff452f">getPartialOccupancyDer</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValue</a>,</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>                           <span class="keyword">const</span> <span class="keywordtype">double</span> fermiEnergy,</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>                           <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kb</a>,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>                           <span class="keyword">const</span> <span class="keywordtype">double</span> T);</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment"></span> </div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">    /** @brief Calculates cross product of two vectors</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">     *  @param  a first vector</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">     *  @param  b second vector</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">     *  @param  crossProductVector cross product of a and b</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">     *  @return void</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#ad782f8ca76042839b133fb34ad6ec681">  211</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#ad782f8ca76042839b133fb34ad6ec681">cross_product</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>                  <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>                  std::vector&lt;double&gt; &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">crossProductVector</a>);</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span> </div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment"></span> </div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment">    /** @brief Applies an affine transformation to the domain bounding vectors</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment">     *  @param  d_domainBoundingVectors the bounding vectors of the domain given as a 2d array</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">     *  @param  deformationGradient</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a1f7afbc91240286b736b7d5b8b44114c">  223</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a1f7afbc91240286b736b7d5b8b44114c">transformDomainBoundingVectors</a>(</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>      std::vector&lt;std::vector&lt;double&gt;&gt; &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>      <span class="keyword">const</span> dealii::Tensor&lt;2, 3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">deformationGradient</a>);</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment"></span> </div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">    /** @brief Writes to vtu file only from the lowest pool id</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment">     *  @param  dataOut  DataOut class object</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">     *  @param  mpiCommParent parent mpi communicator</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">     *  @param  mpiCommDomain mpi communicator of domain decomposition inside each pool</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">     *  @param  interpoolcomm  mpi communicator across k point pools</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">     *  @param  interBandGroupComm  mpi communicator across band groups</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">     *  @param  fileName</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#ab2d0c7684eb485e417ddfb8a1c945836">  237</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#ab2d0c7684eb485e417ddfb8a1c945836">writeDataVTUParallelLowestPoolId</a>(<span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;dofHandler,</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>                                     <span class="keyword">const</span> dealii::DataOut&lt;3&gt; &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataOut</a>,</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;             interpoolcomm,</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>                                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   interBandGroupComm,</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>                                     <span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">folderName</a>,</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>                                     <span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>);</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment"></span> </div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">    /** @brief Create index vector which is used for band parallelization</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="comment">     *  @[in]param  interBandGroupComm  mpi communicator across band groups</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="comment">     *  @[in]param  numBands</span></div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment">     *  @[out]param bandGroupLowHighPlusOneIndices</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a9b61065c8203ed68095edcf1ae5cfc09">  253</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a9b61065c8203ed68095edcf1ae5cfc09">createBandParallelizationIndices</a>(</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;           interBandGroupComm,</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numBands</a>,</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>      std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bandGroupLowHighPlusOneIndices</a>);</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span> </div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#aa4eb730fa103524c924c0e0860ade0b8">  259</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#aa4eb730fa103524c924c0e0860ade0b8">createKpointParallelizationIndices</a>(</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">interKptPoolComm</a>,</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>      <span class="keyword">const</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberIndices</a>,</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>      std::vector&lt;int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kptGroupLowHighPlusOneIndices</a>);</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span> </div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment"></span> </div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">    /** @brief Wrapper to print current memory usage (prints only the maximum across mpiComm)</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment">     * using PetscMemoryGetCurrentUsage</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment">     *  @[in]param mpiComm  mpi communicator across which the memory printing</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">     * will be synchronized</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment">     *  @[in]param message message to be printed alongwith the memory usage</span></div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#aa50216d4c39752e65055aff5ec377421">  273</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#aa50216d4c39752e65055aff5ec377421">printCurrentMemoryUsage</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>, <span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">message</a>);</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment"></span> </div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment">     * A class to split the given communicator into a number of pools</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">     */</span></div>
+<div class="foldopen" id="foldopen00278" data-start="{" data-end="};">
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_pool.html">  278</a></span>    <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1_pool.html">Pool</a></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>    {</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>    <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_pool.html#ab25f9a7e1ce0aa8ca1a13601af0c5c16">  281</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_pool.html#ab25f9a7e1ce0aa8ca1a13601af0c5c16">Pool</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   mpi_communicator,</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">n_pools</a>,</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>           <span class="keyword">const</span> <span class="keywordtype">int</span>          verbosity);</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment"></span> </div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment">       * @brief get the communicator across the processor groups</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_pool.html#a3c9a67abe1e1a8310cad03f46b4af4bd">  289</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_pool.html#a3c9a67abe1e1a8310cad03f46b4af4bd">get_interpool_comm</a>();</div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment"></span> </div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">      /**</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">       * @brief get the communicator associated with processor group</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_pool.html#a16e43d70ad01abc5d84180e2d404da38">  295</a></span>      <a class="code hl_function" href="classdftfe_1_1dft_utils_1_1_pool.html#a16e43d70ad01abc5d84180e2d404da38">get_intrapool_comm</a>();</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span> </div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>    <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_pool.html#a76a35fe0aab1b1f3f12ad90ffb399495">  298</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1_pool.html#a76a35fe0aab1b1f3f12ad90ffb399495">interpoolcomm</a>;</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno"><a class="line" href="classdftfe_1_1dft_utils_1_1_pool.html#af439a9ab17f312365f4a205f9235f370">  299</a></span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1dft_utils_1_1_pool.html#af439a9ab17f312365f4a205f9235f370">intrapoolcomm</a>;</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>    };</div>
+</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span><span class="comment"></span> </div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span><span class="comment">    /// Exception handler for not implemented functionality</span></div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#adfc4fda60705bb297d20f1ed78ec2155">  303</a></span><span class="comment"></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#adfc4fda60705bb297d20f1ed78ec2155">DeclExceptionMsg</a>(</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ExcNotImplementedYet</a>,</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span>      <span class="stringliteral">&quot;This functionality is not implemented yet or not needed to be implemented.&quot;</span>);</div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment"></span> </div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment">    /// Exception handler for DFT-FE internal error</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#af6662a00711ddc0f6bc8e37ab112ed5d">  308</a></span><span class="comment"></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#adfc4fda60705bb297d20f1ed78ec2155">DeclExceptionMsg</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ExcInternalError</a>, <span class="stringliteral">&quot;DFT-FE internal error.&quot;</span>);</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>  } <span class="comment">// namespace dftUtils</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span> </div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_pool_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_pool.html">dftfe::dftUtils::Pool</a></div><div class="ttdef"><b>Definition</b> dftUtils.h:279</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_pool_html_a16e43d70ad01abc5d84180e2d404da38"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_pool.html#a16e43d70ad01abc5d84180e2d404da38">dftfe::dftUtils::Pool::get_intrapool_comm</a></div><div class="ttdeci">MPI_Comm &amp; get_intrapool_comm()</div><div class="ttdoc">get the communicator associated with processor group</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_pool_html_a3c9a67abe1e1a8310cad03f46b4af4bd"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_pool.html#a3c9a67abe1e1a8310cad03f46b4af4bd">dftfe::dftUtils::Pool::get_interpool_comm</a></div><div class="ttdeci">MPI_Comm &amp; get_interpool_comm()</div><div class="ttdoc">get the communicator across the processor groups</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_pool_html_a76a35fe0aab1b1f3f12ad90ffb399495"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_pool.html#a76a35fe0aab1b1f3f12ad90ffb399495">dftfe::dftUtils::Pool::interpoolcomm</a></div><div class="ttdeci">MPI_Comm interpoolcomm</div><div class="ttdef"><b>Definition</b> dftUtils.h:298</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_pool_html_ab25f9a7e1ce0aa8ca1a13601af0c5c16"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_pool.html#ab25f9a7e1ce0aa8ca1a13601af0c5c16">dftfe::dftUtils::Pool::Pool</a></div><div class="ttdeci">Pool(const MPI_Comm &amp;mpi_communicator, const unsigned int n_pools, const int verbosity)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1_pool_html_af439a9ab17f312365f4a205f9235f370"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1_pool.html#af439a9ab17f312365f4a205f9235f370">dftfe::dftUtils::Pool::intrapoolcomm</a></div><div class="ttdeci">MPI_Comm intrapoolcomm</div><div class="ttdef"><b>Definition</b> dftUtils.h:299</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a15c9bd0524aa6c965278c90c8ff0d18c"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a15c9bd0524aa6c965278c90c8ff0d18c">dftfe::dftUtils::smearedPot</a></div><div class="ttdeci">double smearedPot(double r, double rc)</div><div class="ttdef"><b>Definition</b> dftUtils.h:87</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a1f7afbc91240286b736b7d5b8b44114c"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a1f7afbc91240286b736b7d5b8b44114c">dftfe::dftUtils::transformDomainBoundingVectors</a></div><div class="ttdeci">void transformDomainBoundingVectors(std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, const dealii::Tensor&lt; 2, 3, double &gt; &amp;deformationGradient)</div><div class="ttdoc">Applies an affine transformation to the domain bounding vectors.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a209b19b28e8259ac7e0cd5dcc99704ac"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a209b19b28e8259ac7e0cd5dcc99704ac">dftfe::dftUtils::smearedPotDr</a></div><div class="ttdeci">double smearedPotDr(double r, double rc)</div><div class="ttdef"><b>Definition</b> dftUtils.h:106</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a2a7c59f741f731f16db9771b470e66c7"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a2a7c59f741f731f16db9771b470e66c7">dftfe::dftUtils::dgesv_</a></div><div class="ttdeci">void dgesv_(int *N, int *NRHS, double *A, int *LDA, int *IPIV, double *B, int *LDB, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a3b1d6099a85fe1168b8f7fd56b1a646d"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a3b1d6099a85fe1168b8f7fd56b1a646d">dftfe::dftUtils::getPartialOccupancy</a></div><div class="ttdeci">double getPartialOccupancy(const double eigenValue, const double fermiEnergy, const double kb, const double T)</div><div class="ttdoc">Calculates partial occupancy of the atomic orbital using Fermi-Dirac smearing.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a41080f57d452717c89539d41150c991b"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a41080f57d452717c89539d41150c991b">dftfe::dftUtils::getCompositeGeneratorVal</a></div><div class="ttdeci">double getCompositeGeneratorVal(const double rc, const double r, const double a0, const double power)</div><div class="ttdoc">Calculates value of composite generator.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a46110cc38e1a2d4cccfa5fcad5969791"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a46110cc38e1a2d4cccfa5fcad5969791">dftfe::dftUtils::smearedChargeDr</a></div><div class="ttdeci">double smearedChargeDr(double r, double rc)</div><div class="ttdef"><b>Definition</b> dftUtils.h:69</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a9b61065c8203ed68095edcf1ae5cfc09"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a9b61065c8203ed68095edcf1ae5cfc09">dftfe::dftUtils::createBandParallelizationIndices</a></div><div class="ttdeci">void createBandParallelizationIndices(const MPI_Comm &amp;interBandGroupComm, const unsigned int numBands, std::vector&lt; unsigned int &gt; &amp;bandGroupLowHighPlusOneIndices)</div><div class="ttdoc">Create index vector which is used for band parallelization.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_aa26c95fb5d563176b7f5deb897febaa9"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#aa26c95fb5d563176b7f5deb897febaa9">dftfe::dftUtils::createBoundingBoxForSphere</a></div><div class="ttdeci">dealii::BoundingBox&lt; 3 &gt; createBoundingBoxForSphere(const dealii::Point&lt; 3 &gt; &amp;center, const double sphereRadius)</div><div class="ttdoc">Create bounding box around a sphere.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_aa4eb730fa103524c924c0e0860ade0b8"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#aa4eb730fa103524c924c0e0860ade0b8">dftfe::dftUtils::createKpointParallelizationIndices</a></div><div class="ttdeci">void createKpointParallelizationIndices(const MPI_Comm &amp;interKptPoolComm, const int numberIndices, std::vector&lt; int &gt; &amp;kptGroupLowHighPlusOneIndices)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_aa50216d4c39752e65055aff5ec377421"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#aa50216d4c39752e65055aff5ec377421">dftfe::dftUtils::printCurrentMemoryUsage</a></div><div class="ttdeci">void printCurrentMemoryUsage(const MPI_Comm &amp;mpiComm, const std::string message)</div><div class="ttdoc">Wrapper to print current memory usage (prints only the maximum across mpiComm) using PetscMemoryGetCu...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_ab2d0c7684eb485e417ddfb8a1c945836"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#ab2d0c7684eb485e417ddfb8a1c945836">dftfe::dftUtils::writeDataVTUParallelLowestPoolId</a></div><div class="ttdeci">void writeDataVTUParallelLowestPoolId(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, const dealii::DataOut&lt; 3 &gt; &amp;dataOut, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;mpiCommDomain, const MPI_Comm &amp;interpoolcomm, const MPI_Comm &amp;interBandGroupComm, const std::string &amp;folderName, const std::string &amp;fileName)</div><div class="ttdoc">Writes to vtu file only from the lowest pool id.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_ab40366b16eed96067c605074c9ed4f07"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#ab40366b16eed96067c605074c9ed4f07">dftfe::dftUtils::smearedCharge</a></div><div class="ttdeci">double smearedCharge(double r, double rc)</div><div class="ttdef"><b>Definition</b> dftUtils.h:52</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_aca959162fdbd949b5a6c8a24b5ff452f"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#aca959162fdbd949b5a6c8a24b5ff452f">dftfe::dftUtils::getPartialOccupancyDer</a></div><div class="ttdeci">double getPartialOccupancyDer(const double eigenValue, const double fermiEnergy, const double kb, const double T)</div><div class="ttdoc">Calculates the derivative of the partial occupancy of the atomic orbital with respect to (x=eigenvalu...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_ad782f8ca76042839b133fb34ad6ec681"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#ad782f8ca76042839b133fb34ad6ec681">dftfe::dftUtils::cross_product</a></div><div class="ttdeci">void cross_product(const std::vector&lt; double &gt; &amp;a, const std::vector&lt; double &gt; &amp;b, std::vector&lt; double &gt; &amp;crossProductVector)</div><div class="ttdoc">Calculates cross product of two vectors.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_adfc4fda60705bb297d20f1ed78ec2155"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#adfc4fda60705bb297d20f1ed78ec2155">dftfe::dftUtils::DeclExceptionMsg</a></div><div class="ttdeci">DeclExceptionMsg(ExcNotImplementedYet, &quot;This functionality is not implemented yet or not needed to be implemented.&quot;)</div><div class="ttdoc">Exception handler for not implemented functionality.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_aeac281264238a68abaf9dd7be44a6d3e"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#aeac281264238a68abaf9dd7be44a6d3e">dftfe::dftUtils::getFractionalCoordinates</a></div><div class="ttdeci">std::vector&lt; double &gt; getFractionalCoordinates(const std::vector&lt; double &gt; &amp;latticeVectorsFlattened, const std::vector&lt; double &gt; &amp;coordWithRespectToCellCorner)</div><div class="ttdef"><b>Definition</b> dftUtils.h:124</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7"><div class="ttname"><a href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">dftfe::densityFamilyType::LDA</a></div><div class="ttdeci">@ LDA</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+  <div class="headertitle"><div class="title">dftd.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+</div>
+<p><a href="dftd_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Calculates dispersion correction to energy, force and stress.  <a href="classdftfe_1_1dispersion_correction.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="define-members" name="define-members"></a>
+Macros</h2></td></tr>
+<tr class="memitem:aa7b569d42313e3af67e206f868669dba" id="r_aa7b569d42313e3af67e206f868669dba"><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa7b569d42313e3af67e206f868669dba">dispersionCorrection_H_</a></td></tr>
+<tr class="separator:aa7b569d42313e3af67e206f868669dba"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Macro Definition Documentation</h2>
+<a id="aa7b569d42313e3af67e206f868669dba" name="aa7b569d42313e3af67e206f868669dba"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa7b569d42313e3af67e206f868669dba">&#9670;&#160;</a></span>dispersionCorrection_H_</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">#define dispersionCorrection_H_</td>
+        </tr>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftd.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="dftd_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2018  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifdef DFTFE_WITH_DFTD3</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#  include &lt;dftd3.h&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#ifdef DFTFE_WITH_DFTD4</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#  include &lt;dftd4.h&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#ifndef dispersionCorrection_H_</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"><a class="line" href="dftd_8h.html#aa7b569d42313e3af67e206f868669dba">   28</a></span><span class="preprocessor">#  define dispersionCorrection_H_</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * @brief Calculates dispersion correction to energy, force and stress</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * @author Nikhil Kodali</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00036" data-start="{" data-end="};">
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html">   36</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  {</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     * @brief Constructor</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a7b944c8421d038ba9359ed675462518e">   43</a></span>    <a class="code hl_function" href="classdftfe_1_1dispersion_correction.html#a7b944c8421d038ba9359ed675462518e">dispersionCorrection</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">interpool_comm</a>,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#acd55995ec286935e9d769d7cfa978192">interBandGroupComm</a>,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment"></span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * Wrapper function for various dispersion corrections to energy, force and</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     * stress.</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * @param atomLocations</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @param d_domainBoundingVectors</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#ad07f240b59b757a39b913611fa7597b0">   57</a></span>    <a class="code hl_function" href="classdftfe_1_1dispersion_correction.html#ad07f240b59b757a39b913611fa7597b0">computeDispresionCorrection</a>(</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;atomLocations,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;d_domainBoundingVectors);</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a27f0e12a156fdcee6ed5ae425bb9b9e2">   62</a></span>    <a class="code hl_function" href="classdftfe_1_1dispersion_correction.html#a27f0e12a156fdcee6ed5ae425bb9b9e2">getEnergyCorrection</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a3f197f9d375f671a056108ef0f02fac7">   65</a></span>    <a class="code hl_function" href="classdftfe_1_1dispersion_correction.html#a3f197f9d375f671a056108ef0f02fac7">getForceCorrection</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomNo</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dim</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a29557331a7c21cacc72363349568546f">   68</a></span>    <a class="code hl_function" href="classdftfe_1_1dispersion_correction.html#a29557331a7c21cacc72363349568546f">getStressCorrection</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dim1</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dim2</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a11194cfb4c6d88353d0edaf81e6d6c56">   71</a></span>    <span class="keywordtype">int</span>                   <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#a11194cfb4c6d88353d0edaf81e6d6c56">d_natoms</a>;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a4be5e12dbd849702578ea1ca5d91f8cc">   72</a></span>    <span class="keywordtype">double</span>                <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#a4be5e12dbd849702578ea1ca5d91f8cc">d_energyDispersion</a>;</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a3fdc1b5970428d99496cf74f76c2ddac">   73</a></span>    std::vector&lt;double&gt;   <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#a3fdc1b5970428d99496cf74f76c2ddac">d_forceDispersion</a>;</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a98e42b0e07134a8e493cc687be3723da">   74</a></span>    std::array&lt;double, 9&gt; <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#a98e42b0e07134a8e493cc687be3723da">d_stressDispersion</a>;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#acd133719e97eeb0df3b16ef9a61213be">   75</a></span>    std::vector&lt;double&gt;   <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#acd133719e97eeb0df3b16ef9a61213be">d_atomCoordinates</a>;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#ac6cee391e56cb0308700e3b67b7751f5">   76</a></span>    std::vector&lt;int&gt;      <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#ac6cee391e56cb0308700e3b67b7751f5">d_atomicNumbers</a>;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a50a8f0425aff0f2f44774992f1c0b0ef">   77</a></span>    std::array&lt;double, 9&gt; <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#a50a8f0425aff0f2f44774992f1c0b0ef">d_latticeVectors</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a327788ff8d9d1f38d0a0f4f7ddc8fe78">   80</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>       <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#a327788ff8d9d1f38d0a0f4f7ddc8fe78">mpi_communicator_global</a>;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a5772fac7a8f42323194c22408e0d65ef">   81</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>       <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#a5772fac7a8f42323194c22408e0d65ef">mpi_communicator_domain</a>;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#ada4c59c7adac52a432d3ad3c3387ccfb">   82</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>       <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#ada4c59c7adac52a432d3ad3c3387ccfb">interpoolcomm</a>;</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#acd55995ec286935e9d769d7cfa978192">   83</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>       <a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#acd55995ec286935e9d769d7cfa978192">interBandGroupComm</a>;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a1dbeccd5aa7435cf664360997221de0a">   84</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_variable" href="classdftfe_1_1dispersion_correction.html#a1dbeccd5aa7435cf664360997221de0a">d_dftParams</a>;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span> </div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="comment">// initialize the variables needed for dispersion correction calculations</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#ad90170234d82c2abccdccd7ed626c7f2">   88</a></span>    <a class="code hl_function" href="classdftfe_1_1dispersion_correction.html#ad90170234d82c2abccdccd7ed626c7f2">initDispersionCorrection</a>(</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;atomLocations,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;d_domainBoundingVectors);</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span> </div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span> </div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="comment">// Compute D3/4 correction</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classdftfe_1_1dispersion_correction.html#a9678ff2882412d84267d8256bd2bf234">   95</a></span>    <a class="code hl_function" href="classdftfe_1_1dispersion_correction.html#a9678ff2882412d84267d8256bd2bf234">computeDFTDCorrection</a>();</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span> </div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span> </div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    <span class="comment">// Compute TS correction, placeholder</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>  };</div>
+</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="preprocessor">#endif </span><span class="comment">// dispersionCorrection_H_</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></div><div class="ttdoc">Calculates dispersion correction to energy, force and stress.</div><div class="ttdef"><b>Definition</b> dftd.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a11194cfb4c6d88353d0edaf81e6d6c56"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a11194cfb4c6d88353d0edaf81e6d6c56">dftfe::dispersionCorrection::d_natoms</a></div><div class="ttdeci">int d_natoms</div><div class="ttdef"><b>Definition</b> dftd.h:71</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a1dbeccd5aa7435cf664360997221de0a"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a1dbeccd5aa7435cf664360997221de0a">dftfe::dispersionCorrection::d_dftParams</a></div><div class="ttdeci">const dftParameters &amp; d_dftParams</div><div class="ttdef"><b>Definition</b> dftd.h:84</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a27f0e12a156fdcee6ed5ae425bb9b9e2"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a27f0e12a156fdcee6ed5ae425bb9b9e2">dftfe::dispersionCorrection::getEnergyCorrection</a></div><div class="ttdeci">double getEnergyCorrection() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a29557331a7c21cacc72363349568546f"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a29557331a7c21cacc72363349568546f">dftfe::dispersionCorrection::getStressCorrection</a></div><div class="ttdeci">double getStressCorrection(int dim1, int dim2) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a327788ff8d9d1f38d0a0f4f7ddc8fe78"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a327788ff8d9d1f38d0a0f4f7ddc8fe78">dftfe::dispersionCorrection::mpi_communicator_global</a></div><div class="ttdeci">const MPI_Comm mpi_communicator_global</div><div class="ttdef"><b>Definition</b> dftd.h:80</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a3f197f9d375f671a056108ef0f02fac7"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a3f197f9d375f671a056108ef0f02fac7">dftfe::dispersionCorrection::getForceCorrection</a></div><div class="ttdeci">double getForceCorrection(int atomNo, int dim) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a3fdc1b5970428d99496cf74f76c2ddac"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a3fdc1b5970428d99496cf74f76c2ddac">dftfe::dispersionCorrection::d_forceDispersion</a></div><div class="ttdeci">std::vector&lt; double &gt; d_forceDispersion</div><div class="ttdef"><b>Definition</b> dftd.h:73</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a4be5e12dbd849702578ea1ca5d91f8cc"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a4be5e12dbd849702578ea1ca5d91f8cc">dftfe::dispersionCorrection::d_energyDispersion</a></div><div class="ttdeci">double d_energyDispersion</div><div class="ttdef"><b>Definition</b> dftd.h:72</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a50a8f0425aff0f2f44774992f1c0b0ef"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a50a8f0425aff0f2f44774992f1c0b0ef">dftfe::dispersionCorrection::d_latticeVectors</a></div><div class="ttdeci">std::array&lt; double, 9 &gt; d_latticeVectors</div><div class="ttdef"><b>Definition</b> dftd.h:77</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a5772fac7a8f42323194c22408e0d65ef"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a5772fac7a8f42323194c22408e0d65ef">dftfe::dispersionCorrection::mpi_communicator_domain</a></div><div class="ttdeci">const MPI_Comm mpi_communicator_domain</div><div class="ttdef"><b>Definition</b> dftd.h:81</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a7b944c8421d038ba9359ed675462518e"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a7b944c8421d038ba9359ed675462518e">dftfe::dispersionCorrection::dispersionCorrection</a></div><div class="ttdeci">dispersionCorrection(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;interpool_comm, const MPI_Comm &amp;interBandGroupComm, const dftParameters &amp;dftParams)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a9678ff2882412d84267d8256bd2bf234"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a9678ff2882412d84267d8256bd2bf234">dftfe::dispersionCorrection::computeDFTDCorrection</a></div><div class="ttdeci">void computeDFTDCorrection()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_a98e42b0e07134a8e493cc687be3723da"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#a98e42b0e07134a8e493cc687be3723da">dftfe::dispersionCorrection::d_stressDispersion</a></div><div class="ttdeci">std::array&lt; double, 9 &gt; d_stressDispersion</div><div class="ttdef"><b>Definition</b> dftd.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_ac6cee391e56cb0308700e3b67b7751f5"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#ac6cee391e56cb0308700e3b67b7751f5">dftfe::dispersionCorrection::d_atomicNumbers</a></div><div class="ttdeci">std::vector&lt; int &gt; d_atomicNumbers</div><div class="ttdef"><b>Definition</b> dftd.h:76</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_acd133719e97eeb0df3b16ef9a61213be"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#acd133719e97eeb0df3b16ef9a61213be">dftfe::dispersionCorrection::d_atomCoordinates</a></div><div class="ttdeci">std::vector&lt; double &gt; d_atomCoordinates</div><div class="ttdef"><b>Definition</b> dftd.h:75</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_acd55995ec286935e9d769d7cfa978192"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#acd55995ec286935e9d769d7cfa978192">dftfe::dispersionCorrection::interBandGroupComm</a></div><div class="ttdeci">const MPI_Comm interBandGroupComm</div><div class="ttdef"><b>Definition</b> dftd.h:83</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_ad07f240b59b757a39b913611fa7597b0"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#ad07f240b59b757a39b913611fa7597b0">dftfe::dispersionCorrection::computeDispresionCorrection</a></div><div class="ttdeci">void computeDispresionCorrection(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;d_domainBoundingVectors)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html_ad90170234d82c2abccdccd7ed626c7f2"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html#ad90170234d82c2abccdccd7ed626c7f2">dftfe::dispersionCorrection::initDispersionCorrection</a></div><div class="ttdeci">void initDispersionCorrection(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;d_domainBoundingVectors)</div></div>
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+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
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+<div class="textblock"><code>#include &lt;deal.II/base/config.h&gt;</code><br />
+<code>#include &lt;deal.II/base/types.h&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+  <div class="headertitle"><div class="title">dftfeDataTypes.h</div></div>
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+<a href="dftfe_data_types_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef dftfeDataTypes_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define dftfeDataTypes_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;deal.II/base/config.h&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;deal.II/base/types.h&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">// Include generic C++ headers</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;fenv.h&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span> </div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">// commonly used  typedefs used in dftfe go here</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>{</div>
+<div class="foldopen" id="foldopen00034" data-start="{" data-end="}">
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html">   34</a></span>  <span class="keyword">namespace </span>dataTypes</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#a8105119c4ab84f3725e29104255b7dc2">   36</a></span>    <span class="keyword">typedef</span> dealii::types::global_dof_index <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#a8105119c4ab84f3725e29104255b7dc2">global_size_type</a>;</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#a90afd2e755c16836bd428bc7cf2e8774">   37</a></span>    <span class="keyword">typedef</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                    <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#a90afd2e755c16836bd428bc7cf2e8774">local_size_type</a>;</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">#ifdef USE_COMPLEX</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="keyword">typedef</span> std::complex&lt;double&gt; <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">number</a>;</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="keyword">typedef</span> std::complex&lt;float&gt;  <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#afe5d7e0a13ee0a005bffd9a3529b16ea">numberFP32</a>;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <span class="keyword">typedef</span> <span class="keywordtype">double</span>               <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#a519f5c925e03c2b044becee02e7aff4b">numberValueType</a>;</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="keyword">typedef</span> <span class="keywordtype">float</span>                <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#a97b0ce72cb321e15de84ee86399193a4">numberFP32ValueType</a>;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="preprocessor">#else</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">   44</a></span>    <span class="keyword">typedef</span> <span class="keywordtype">double</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">number</a>;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#afe5d7e0a13ee0a005bffd9a3529b16ea">   45</a></span>    <span class="keyword">typedef</span> <span class="keywordtype">float</span>  <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#afe5d7e0a13ee0a005bffd9a3529b16ea">numberFP32</a>;</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#a519f5c925e03c2b044becee02e7aff4b">   46</a></span>    <span class="keyword">typedef</span> <span class="keywordtype">double</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#a519f5c925e03c2b044becee02e7aff4b">numberValueType</a>;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#a97b0ce72cb321e15de84ee86399193a4">   47</a></span>    <span class="keyword">typedef</span> <span class="keywordtype">float</span>  <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#a97b0ce72cb321e15de84ee86399193a4">numberFP32ValueType</a>;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00051" data-start="{" data-end="}">
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">   51</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *)</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>    {</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_INT</a>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    }</div>
+</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00057" data-start="{" data-end="}">
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#a69e9bd7ebf1f1e8f934019710897ec72">   57</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *)</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>    {</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_LONG</a>;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    }</div>
+</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00063" data-start="{" data-end="}">
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#ad291a8a271c285c921e8db948ee9dbe3">   63</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *)</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    {</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_UNSIGNED</a>;</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>    }</div>
+</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span> </div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00069" data-start="{" data-end="}">
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#a71fa81cb88b2486d7feb79344ef2040f">   69</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *)</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    {</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_UNSIGNED_LONG</a>;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>    }</div>
+</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span> </div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00075" data-start="{" data-end="}">
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#a457b289255a9d71261309106c5d05b5c">   75</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <span class="keywordtype">long</span> <span class="keywordtype">int</span> *)</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    {</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_UNSIGNED_LONG_LONG</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    }</div>
+</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00082" data-start="{" data-end="}">
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#a569414bed95910467a2f2a72b6aaecce">   82</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> <span class="keywordtype">float</span> *)</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    {</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_FLOAT</a>;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    }</div>
+</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span> </div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00089" data-start="{" data-end="}">
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#ac6a44437a6b6e883343401a9f26d5b24">   89</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> *)</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>    {</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_DOUBLE</a>;</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    }</div>
+</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span> </div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00095" data-start="{" data-end="}">
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#ad063442c3676df51ab9e633b8c22e394">   95</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> <span class="keywordtype">long</span> <span class="keywordtype">double</span> *)</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>    {</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_LONG_DOUBLE</a>;</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    }</div>
+</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00101" data-start="{" data-end="}">
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#a38807d2c7cb531423cc87e2f8290bb41">  101</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> std::complex&lt;float&gt; *)</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    {</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_COMPLEX</a>;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    }</div>
+</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Datatype</a></div>
+<div class="foldopen" id="foldopen00107" data-start="{" data-end="}">
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1data_types.html#ad766a182f5638ff13983cd9ad66ce0bb">  107</a></span>    <a class="code hl_function" href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">mpi_type_id</a>(<span class="keyword">const</span> std::complex&lt;double&gt; *)</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>    {</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_DOUBLE_COMPLEX</a>;</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    }</div>
+</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>  } <span class="comment">// namespace dataTypes</span></div>
+</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span> </div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_a519f5c925e03c2b044becee02e7aff4b"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#a519f5c925e03c2b044becee02e7aff4b">dftfe::dataTypes::numberValueType</a></div><div class="ttdeci">double numberValueType</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:46</div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_a8105119c4ab84f3725e29104255b7dc2"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#a8105119c4ab84f3725e29104255b7dc2">dftfe::dataTypes::global_size_type</a></div><div class="ttdeci">dealii::types::global_dof_index global_size_type</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:36</div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_a90afd2e755c16836bd428bc7cf2e8774"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#a90afd2e755c16836bd428bc7cf2e8774">dftfe::dataTypes::local_size_type</a></div><div class="ttdeci">unsigned int local_size_type</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:37</div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_a97b0ce72cb321e15de84ee86399193a4"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#a97b0ce72cb321e15de84ee86399193a4">dftfe::dataTypes::numberFP32ValueType</a></div><div class="ttdeci">float numberFP32ValueType</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:47</div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_ae16b50f6fbf917006c2e4078cf81e274"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dftfe::dataTypes::number</a></div><div class="ttdeci">double number</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:44</div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_aeb14c95c8bc2a7a3d73ecb906a910914"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#aeb14c95c8bc2a7a3d73ecb906a910914">dftfe::dataTypes::mpi_type_id</a></div><div class="ttdeci">MPI_Datatype mpi_type_id(const int *)</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:51</div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_afe5d7e0a13ee0a005bffd9a3529b16ea"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#afe5d7e0a13ee0a005bffd9a3529b16ea">dftfe::dataTypes::numberFP32</a></div><div class="ttdeci">float numberFP32</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+<!-- end header part -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
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+<div class="header">
+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">dftfeWrapper.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;mpi.h&gt;</code><br />
+<code>#include &lt;string&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+</div>
+<p><a href="dftfe_wrapper_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">wrapper class for dftfe  <a href="classdftfe_1_1dftfe_wrapper.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">dftfeWrapper.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="dftfe_wrapper_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef dftfeWrapper_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define dftfeWrapper_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;string&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  <span class="keyword">class </span>dftBase;</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="keyword">class </span>dftParameters;<span class="comment"></span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @brief wrapper class for dftfe</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00034" data-start="{" data-end="};">
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html">   34</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dftfe_wrapper.html">dftfeWrapper</a></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @brief must be called only once at start of program from all processors</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * after calling MPI_Init</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a2eb91eab3aca3e592ce3fb8e53d01ac0">   42</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a2eb91eab3aca3e592ce3fb8e53d01ac0">globalHandlesInitialize</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_world</a>);</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment"></span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @brief must be called only once at end of program from all processors</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * but before calling MPI_Finalize</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    <span class="keyword">static</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a6edc85d8ba059cb72698758d952444c9">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a6edc85d8ba059cb72698758d952444c9">globalHandlesFinalize</a>();</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment"></span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * @brief empty constructor</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a6f5e5a2f056a41b18ddffbd7de0a7483">   55</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a6f5e5a2f056a41b18ddffbd7de0a7483">dftfeWrapper</a>();</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment"></span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     * @brief constructor based on input parameter_file</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a9d5fd78c228751bf5e1fc819fda4b5b5">   60</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a9d5fd78c228751bf5e1fc819fda4b5b5">dftfeWrapper</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>                 <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">printParams</a>                         = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">setDeviceToMPITaskBindingInternally</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>                 <span class="keyword">const</span> std::string solverMode                          = <span class="stringliteral">&quot;GS&quot;</span>,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>                 <span class="keyword">const</span> std::string restartFilesPath                    = <span class="stringliteral">&quot;.&quot;</span>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>                 <span class="keyword">const</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_verbosity</a>                          = 1,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span>        useDevice                           = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment"></span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * @brief constructor based on input parameter_file and restart</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * coordinates and domain vectors file paths</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a3af7188c8d2626b13e3692e47fb6032d">   73</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a3af7188c8d2626b13e3692e47fb6032d">dftfeWrapper</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>                 <span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">restartCoordsFile</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>                 <span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">restartDomainVectorsFile</a>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>                 <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">printParams</a>                         = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">setDeviceToMPITaskBindingInternally</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>                 <span class="keyword">const</span> std::string solverMode                          = <span class="stringliteral">&quot;GS&quot;</span>,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>                 <span class="keyword">const</span> std::string restartFilesPath                    = <span class="stringliteral">&quot;.&quot;</span>,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>                 <span class="keyword">const</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_verbosity</a>                          = 1,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span>        useDevice                           = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isScfRestart</a>                        = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment"></span> </div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     * @brief constructor based on input list of atomic coordinates,</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * list of atomic numbers,cell, boundary conditions,</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     * Monkhorst-Pack k-point grid, and other optional parameters.</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * This constructor currently only sets up GGA PBE pseudopotential</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     * DFT calculations using ONCV pseudopotentials in .upf format</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * (read from DFTFE_PSP_PATH folder provided as an environment</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     * variable). The pseudpotential directory must contain files in the</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     * format: AtomicSymbol.upf</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * @param[in] mpi_comm_parent mpi communicator to be used by the</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     * dftfeWrapper.</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * @param[in] useDevice toggle use of Device accelerated DFT-FE</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     * @param[in] atomicPositionsCart vector of atomic positions for</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     * each atom (in Bohr units), Origin is at cell corner</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     * @param[in] atomicNumbers vector of atomic numbers</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * @param[in] cell 3 \times 3 matrix in Bohr units, cell[i] denotes the ith</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * cell vector. DFT-FE requires the cell vectors to form a</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     * right-handed coordinate system i.e.</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     * dotProduct(crossProduct(cell[0],cell[1]),cell[2])&gt;0</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     * @param[in] pbc vector of bools denoting periodic boundary conditions</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     * along the three cell vectors, false denotes non-periodic and true is</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     * periodic</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     * @param[in] mpgrid vector of Monkhorst-Pack grid points along the</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * reciprocal lattice vector directions for sampling the Brillouin zone</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     * along periodic directions. Default value is a Gamma point.</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * @param[in] mpgridShift vector of bools where false denotes no shift and</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     * true denotes shift by half the Monkhost-Pack grid spacing. Default value</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * is no shift.</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     * @param[in] spinPolarizedDFT toggles spin-polarized DFT calculations.</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * Default value is false</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     * @param[in] startMagnetization Starting magnetization to be used for</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     * spin-polarized DFT calculations (must be between -0.5 and +0.5).</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     * Corresponding magnetization per simulation domain will be</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * (2 x START MAGNETIZATION x Number of electrons) in Bohr magneton units.</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     * @param[in] fermiDiracSmearingTemp Fermi-Dirac smearing temperature in</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     * Kelvin. Default value is 500 K.</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     * @param[in] npkpt Number of groups of MPI tasks across which the work load</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">     * of the irreducible k-points is parallelised. npkpt must be a divisor of</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">     * total number of MPI tasks. Default value of 0 internally sets npkt to an</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     * heuristically determined value.</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     * @param[in] meshSize Finite-element mesh size around the atoms in Bohr</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     * units. The default value of 0.8 is sufficient to achieve chemical</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">     * accuracy in energy (0.1 mHa/atom discretization error) and forces (0.1</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">     * mHa/Bohr discretization error) for the ONCV pseudo-dojo</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">     * pseudopotentials. Note that this function assumes a sixth order</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">     * finite-element interpolating polynomial</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">     * @param[in] scfMixingParameter mixing paramter for SCF fixed point</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">     * iteration. Currently the Anderson mixing strategy is used.</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">     * @param[in] verbosity printing verbosity. Default value is -1: no printing</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     * @param[in] setDeviceToMPITaskBindingInternally This option is only valid</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     * for Device runs. If set to true Device to MPI task binding is set inside</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     * the DFT-FE code. Default behaviour is false which assumes the binding has</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">     * been externally set.</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#aa13ae8595df02e6cd38ea572ea7f6993">  141</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#aa13ae8595df02e6cd38ea572ea7f6993">dftfeWrapper</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span>                             useDevice,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>                 <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomicPositionsCart</a>,</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>                 <span class="keyword">const</span> std::vector&lt;unsigned int&gt;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomicNumbers</a>,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>                 <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>                 <span class="keyword">const</span> std::vector&lt;bool&gt;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pbc</a>,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>                 <span class="keyword">const</span> std::vector&lt;unsigned int&gt;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpGrid</a> =</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>                   std::vector&lt;unsigned int&gt;{1, 1, 1},</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>                 <span class="keyword">const</span> std::vector&lt;bool&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpGridShift</a> = std::vector&lt;bool&gt;{<span class="keyword">false</span>,</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>                                                                         <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>                                                                         <span class="keyword">false</span>},</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span>              spinPolarizedDFT       = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>                 <span class="keyword">const</span> <span class="keywordtype">double</span>            startMagnetization     = 0.0,</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>                 <span class="keyword">const</span> <span class="keywordtype">double</span>            fermiDiracSmearingTemp = 500.0,</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>                 <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>      npkpt                  = 0,</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>                 <span class="keyword">const</span> <span class="keywordtype">double</span>            meshSize               = 0.8,</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>                 <span class="keyword">const</span> <span class="keywordtype">double</span>            scfMixingParameter     = 0.2,</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>                 <span class="keyword">const</span> <span class="keywordtype">int</span>               verbosity              = -1,</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>                 <span class="keyword">const</span> <span class="keywordtype">bool</span> setDeviceToMPITaskBindingInternally = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span> </div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#acdb094872fec08447e6d508bea09549f">  162</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#acdb094872fec08447e6d508bea09549f">~dftfeWrapper</a>();</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment"></span> </div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     * @brief clear and reinitialize based on input parameter_file</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a223674f555fdac2a0575a997bec81a62">  168</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a223674f555fdac2a0575a997bec81a62">reinit</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">printParams</a>                         = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">setDeviceToMPITaskBindingInternally</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>           <span class="keyword">const</span> std::string solverMode                          = <span class="stringliteral">&quot;GS&quot;</span>,</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>           <span class="keyword">const</span> std::string restartFilesPath                    = <span class="stringliteral">&quot;.&quot;</span>,</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>           <span class="keyword">const</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_verbosity</a>                          = 1,</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>        useDevice                           = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment"></span> </div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">     * @brief clear and reinitialize based on input parameter_file and restart</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment">     * coordinates and domain vectors file paths</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a80575d34c9b4c151630c6379973dee9a">  182</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a80575d34c9b4c151630c6379973dee9a">reinit</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>,</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>           <span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">restartCoordsFile</a>,</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>           <span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">restartDomainVectorsFile</a>,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">printParams</a>                         = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">setDeviceToMPITaskBindingInternally</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>           <span class="keyword">const</span> std::string solverMode                          = <span class="stringliteral">&quot;GS&quot;</span>,</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>           <span class="keyword">const</span> std::string restartFilesPath                    = <span class="stringliteral">&quot;.&quot;</span>,</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>           <span class="keyword">const</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_verbosity</a>                          = 1,</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>        useDevice                           = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isScfRestart</a>                        = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span> </div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a2553fb5e2318ca2ea3648d3b15e6f7c5">  195</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a2553fb5e2318ca2ea3648d3b15e6f7c5">reinit</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>                             useDevice,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>           <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomicPositionsCart</a>,</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>           <span class="keyword">const</span> std::vector&lt;unsigned int&gt;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomicNumbers</a>,</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>           <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>           <span class="keyword">const</span> std::vector&lt;bool&gt;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pbc</a>,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>           <span class="keyword">const</span> std::vector&lt;unsigned int&gt;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpGrid</a> =</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>             std::vector&lt;unsigned int&gt;{1, 1, 1},</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>           <span class="keyword">const</span> std::vector&lt;bool&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpGridShift</a>        = std::vector&lt;bool&gt;{<span class="keyword">false</span>,</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>                                                                   <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>                                                                   <span class="keyword">false</span>},</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>              spinPolarizedDFT   = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>           <span class="keyword">const</span> <span class="keywordtype">double</span>            startMagnetization = 0.0,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>           <span class="keyword">const</span> <span class="keywordtype">double</span>            fermiDiracSmearingTemp              = 500.0,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>      npkpt                               = 0,</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>           <span class="keyword">const</span> <span class="keywordtype">double</span>            meshSize                            = 0.8,</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>           <span class="keyword">const</span> <span class="keywordtype">double</span>            scfMixingParameter                  = 0.2,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>           <span class="keyword">const</span> <span class="keywordtype">int</span>               verbosity                           = -1,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>              setDeviceToMPITaskBindingInternally = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span> </div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#af7953d12570966cd8c714ca100d6b220">  216</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#af7953d12570966cd8c714ca100d6b220">clear</a>();</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment"></span> </div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">     * @brief Legacy function (to be deprecated)</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a2d719af7bc23d4e4f471f9844f65074b">  222</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a2d719af7bc23d4e4f471f9844f65074b">run</a>();</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment"></span> </div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">     * @brief Calls dftBasepointer public function writeMesh(). Here the inital density and mesh are stored in a file. Useful for visluiing meshes without running solve.</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a53ae029e8da83f2e19620ef26f94e58b">  228</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a53ae029e8da83f2e19620ef26f94e58b">writeMesh</a>();</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span> </div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment"></span> </div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">     * @brief solve ground-state and return DFT free energy which is sum of internal</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">     * energy and negative of electronic entropic energy (in Hartree units)</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment">     * @return tuple of ground-state energy, boolean flag on whether scf converged,</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">     * and L2 norm of residual electron-density of the last SCF iteration</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>    std::tuple&lt;double, bool, double&gt;</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#aeecf15844b4e6fc0005f8a5ba321a1da">  239</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#aeecf15844b4e6fc0005f8a5ba321a1da">computeDFTFreeEnergy</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeIonForces</a>  = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>                         <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeCellStress</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span> </div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#ad188c1077830a41b10b6c94d5a43f8e1">  243</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#ad188c1077830a41b10b6c94d5a43f8e1">computeStress</a>();</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment"></span> </div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">     * @brief Get DFT free energy (in Hartree units). This function can</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span><span class="comment">     * only be called after calling computeDFTFreeEnergy</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#ab963656ed167b1b3f2b2cfe934108beb">  250</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#ab963656ed167b1b3f2b2cfe934108beb">getDFTFreeEnergy</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment"></span> </div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">     * @brief Get electronic entropic energy (in Hartree units). This function can</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">     * only be called after calling computeDFTFreeEnergy</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#ae7c9171fef582de5f07cb28fe58e5740">  257</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#ae7c9171fef582de5f07cb28fe58e5740">getElectronicEntropicEnergy</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment"></span> </div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">     * @brief Get ionic forces: negative of gradient of DFT free energy with</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">     * respect to ionic positions (in Hartree/Bohr units). This function can</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment">     * only be called after calling computeDFTFreeEnergy</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment">     *  @return vector of forces on each atom</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>    std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#aba23244f85c7a6cd6371a473729e041b">  267</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#aba23244f85c7a6cd6371a473729e041b">getForcesAtoms</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment"></span> </div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment">     * @brief Get cell stress: negative of gradient of DFT free energy</span></div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span><span class="comment">     * with respect to affine strain components scaled by volume</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment">     * (Hartree/Bohr^3) units. This function can only</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">     * be called after calling computeDFTFreeEnergy</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">     * @return cell stress 3 \times 3 matrix given by</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment">     *  sigma[i][j]=\frac{1}{\Omega}\frac{\partial E}{\partial \epsilon_{ij}}</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>    std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a405a6bc429fb96ab5c5f86b3ec70fb57">  279</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a405a6bc429fb96ab5c5f86b3ec70fb57">getCellStress</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment"></span> </div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment">     * @brief update atom positions and reinitialize all related  data-structures</span></div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment">     * @param[in] atomsDisplacements vector of displacements for</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment">     * each atom (in Bohr units)</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a26c0c96d12c27974a83df8ef07f79c57">  288</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a26c0c96d12c27974a83df8ef07f79c57">updateAtomPositions</a>(</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomsDisplacements</a>);</div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span> </div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment"></span> </div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">     *@brief Deforms the cell by applying the given affine deformation gradient and</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span><span class="comment">     * reinitializes the underlying data-structures.</span></div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment">     *@param[in] deformationGradient deformation gradient</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span><span class="comment">     * matrix given by F[i][j]=\frac{\partial x_i}{\partial X_j}</span></div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#ab0c58280c0480e66037638ffc2d51986">  300</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#ab0c58280c0480e66037638ffc2d51986">deformCell</a>(<span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">deformationGradient</a>);</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span><span class="comment"></span> </div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span><span class="comment">     * @brief Gets the current atom Positions in cartesian form (in Bohr units)</span></div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="comment">     * (origin at corner of cell against which the cell vectors are defined)</span></div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment">     *  @return array of coords for each atom</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>    std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#ad8882d3dc76b1b34893500c44a7d9a70">  309</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#ad8882d3dc76b1b34893500c44a7d9a70">getAtomPositionsCart</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment"></span> </div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment">     * @brief Gets the current atom Positions in fractional form</span></div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment">     * (only applicable for periodic and semi-periodic BCs).</span></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment">     * CAUTION: during relaxation and MD fractional coordinates may have negaive</span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span><span class="comment">     * values</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span><span class="comment">     *  @return array of coords for each atom</span></div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span>    std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a043df110bc86ac36e0a6dd6e3eb65f83">  320</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a043df110bc86ac36e0a6dd6e3eb65f83">getAtomPositionsFrac</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span> </div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span> </div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span><span class="comment"></span> </div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="comment">     * @brief Gets the current cell vectors</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span><span class="comment">     *  @return  3 \times 3 matrix, cell[i][j] corresponds to jth component of</span></div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span><span class="comment">     *  ith cell vector (in Bohr units)</span></div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span>    std::vector&lt;std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#ad3f6b5d56090f30005da6b13951f1fa1">  331</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#ad3f6b5d56090f30005da6b13951f1fa1">getCell</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span> </div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment"></span> </div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span><span class="comment">     * @brief Gets the boundary conditions for each cell vector direction</span></div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">     *  @return vector of bools, false denotes non-periodic BC and true denotes periodic BC</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span>    std::vector&lt;bool&gt;</div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a57374f5f734264a67d2f3c9241f715ec">  340</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a57374f5f734264a67d2f3c9241f715ec">getPBC</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span><span class="comment"></span> </div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span><span class="comment">     * @brief Gets the atomic numbers vector</span></div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span><span class="comment">     *  @return vector of atomic numbers</span></div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>    std::vector&lt;int&gt;</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a4bb128c03ef09e1b4bd1a3dca2e9b8b2">  348</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a4bb128c03ef09e1b4bd1a3dca2e9b8b2">getAtomicNumbers</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span> </div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span><span class="comment"></span> </div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span><span class="comment">     * @brief Gets the number of valence electrons for each atom</span></div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span><span class="comment">     *  @return array of number of valence for each atom</span></div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>    std::vector&lt;int&gt;</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a73025873e24f3c62dc566dee33556d31">  357</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a73025873e24f3c62dc566dee33556d31">getValenceElectronNumbers</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span> </div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span><span class="comment"></span> </div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span><span class="comment">     * @brief writes the current domain bounding vectors and atom coordinates to files for</span></div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span><span class="comment">     * structural optimization and dynamics restarts. The coordinates are stored</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span><span class="comment">     * as: 1. fractional for semi-periodic/periodic 2. Cartesian for</span></div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span><span class="comment">     * non-periodic.</span></div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span><span class="comment">     * @param[in] Path The folder path to store the atom coordinates required</span></div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span><span class="comment">     * during restart.</span></div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#ace395ea4730e404be8549f8b47108692">  369</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#ace395ea4730e404be8549f8b47108692">writeDomainAndAtomCoordinates</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Path</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span> </div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span> </div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span>    <a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a> *</div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a540e44c8269a2cd921817030c8e05c7f">  373</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a540e44c8269a2cd921817030c8e05c7f">getDftfeBasePtr</a>();</div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span> </div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a810e943c0e3d9766360ad06e9b1d2d3a">  377</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a810e943c0e3d9766360ad06e9b1d2d3a">createScratchFolder</a>();</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span> </div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#a286748c16a6b353aaf2cd30196a370c0">  380</a></span>    <a class="code hl_function" href="classdftfe_1_1dftfe_wrapper.html#a286748c16a6b353aaf2cd30196a370c0">initialize</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">setDeviceToMPITaskBindingInternally</a>,</div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>               <span class="keyword">const</span> <span class="keywordtype">bool</span> useDevice);</div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span> </div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#ae78abac49d454592d4c731a5089d523a">  383</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>       <a class="code hl_variable" href="classdftfe_1_1dftfe_wrapper.html#ae78abac49d454592d4c731a5089d523a">d_mpi_comm_parent</a>;</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#acfe9bd2d593a1dd8b0641a589a204eac">  384</a></span>    <a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a> *      <a class="code hl_variable" href="classdftfe_1_1dftfe_wrapper.html#acfe9bd2d593a1dd8b0641a589a204eac">d_dftfeBasePtr</a>;</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#abe5abb0c86996fafaf648e44e0c6cb9d">  385</a></span>    <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> *<a class="code hl_variable" href="classdftfe_1_1dftfe_wrapper.html#abe5abb0c86996fafaf648e44e0c6cb9d">d_dftfeParamsPtr</a>;</div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#aad256b7ea420fb1d1514ca407ea2650b">  386</a></span>    std::string    <a class="code hl_variable" href="classdftfe_1_1dftfe_wrapper.html#aad256b7ea420fb1d1514ca407ea2650b">d_scratchFolderName</a>;</div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno"><a class="line" href="classdftfe_1_1dftfe_wrapper.html#af16d96e8b2ed6fef3a74c3ae8efe8fe5">  387</a></span>    <span class="keywordtype">bool</span>           <a class="code hl_variable" href="classdftfe_1_1dftfe_wrapper.html#af16d96e8b2ed6fef3a74c3ae8efe8fe5">d_isDeviceToMPITaskBindingSetInternally</a>;</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span>  };</div>
+</div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html"><div class="ttname"><a href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></div><div class="ttdoc">abstract base class for dft</div><div class="ttdef"><b>Definition</b> dftBase.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html">dftfe::dftfeWrapper</a></div><div class="ttdoc">wrapper class for dftfe</div><div class="ttdef"><b>Definition</b> dftfeWrapper.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a043df110bc86ac36e0a6dd6e3eb65f83"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a043df110bc86ac36e0a6dd6e3eb65f83">dftfe::dftfeWrapper::getAtomPositionsFrac</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; getAtomPositionsFrac() const</div><div class="ttdoc">Gets the current atom Positions in fractional form (only applicable for periodic and semi-periodic BC...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a223674f555fdac2a0575a997bec81a62"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a223674f555fdac2a0575a997bec81a62">dftfe::dftfeWrapper::reinit</a></div><div class="ttdeci">void reinit(const std::string parameter_file, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool useDevice=false)</div><div class="ttdoc">clear and reinitialize based on input parameter_file</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a2553fb5e2318ca2ea3648d3b15e6f7c5"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a2553fb5e2318ca2ea3648d3b15e6f7c5">dftfe::dftfeWrapper::reinit</a></div><div class="ttdeci">void reinit(const MPI_Comm &amp;mpi_comm_parent, const bool useDevice, const std::vector&lt; std::vector&lt; double &gt; &gt; atomicPositionsCart, const std::vector&lt; unsigned int &gt; atomicNumbers, const std::vector&lt; std::vector&lt; double &gt; &gt; cell, const std::vector&lt; bool &gt; pbc, const std::vector&lt; unsigned int &gt; mpGrid=std::vector&lt; unsigned int &gt;{1, 1, 1}, const std::vector&lt; bool &gt; mpGridShift=std::vector&lt; bool &gt;{false, false, false}, const bool spinPolarizedDFT=false, const double startMagnetization=0.0, const double fermiDiracSmearingTemp=500.0, const unsigned int npkpt=0, const double meshSize=0.8, const double scfMixingParameter=0.2, const int verbosity=-1, const bool setDeviceToMPITaskBindingInternally=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a26c0c96d12c27974a83df8ef07f79c57"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a26c0c96d12c27974a83df8ef07f79c57">dftfe::dftfeWrapper::updateAtomPositions</a></div><div class="ttdeci">void updateAtomPositions(const std::vector&lt; std::vector&lt; double &gt; &gt; atomsDisplacements)</div><div class="ttdoc">update atom positions and reinitialize all related data-structures</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a286748c16a6b353aaf2cd30196a370c0"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a286748c16a6b353aaf2cd30196a370c0">dftfe::dftfeWrapper::initialize</a></div><div class="ttdeci">void initialize(const bool setDeviceToMPITaskBindingInternally, const bool useDevice)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a2d719af7bc23d4e4f471f9844f65074b"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a2d719af7bc23d4e4f471f9844f65074b">dftfe::dftfeWrapper::run</a></div><div class="ttdeci">void run()</div><div class="ttdoc">Legacy function (to be deprecated)</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a2eb91eab3aca3e592ce3fb8e53d01ac0"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a2eb91eab3aca3e592ce3fb8e53d01ac0">dftfe::dftfeWrapper::globalHandlesInitialize</a></div><div class="ttdeci">static void globalHandlesInitialize(const MPI_Comm &amp;mpi_comm_world)</div><div class="ttdoc">must be called only once at start of program from all processors after calling MPI_Init</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a3af7188c8d2626b13e3692e47fb6032d"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a3af7188c8d2626b13e3692e47fb6032d">dftfe::dftfeWrapper::dftfeWrapper</a></div><div class="ttdeci">dftfeWrapper(const std::string parameter_file, const std::string restartCoordsFile, const std::string restartDomainVectorsFile, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool useDevice=false, const bool isScfRestart=true)</div><div class="ttdoc">constructor based on input parameter_file and restart coordinates and domain vectors file paths</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a405a6bc429fb96ab5c5f86b3ec70fb57"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a405a6bc429fb96ab5c5f86b3ec70fb57">dftfe::dftfeWrapper::getCellStress</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; getCellStress() const</div><div class="ttdoc">Get cell stress: negative of gradient of DFT free energy with respect to affine strain components sca...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a4bb128c03ef09e1b4bd1a3dca2e9b8b2"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a4bb128c03ef09e1b4bd1a3dca2e9b8b2">dftfe::dftfeWrapper::getAtomicNumbers</a></div><div class="ttdeci">std::vector&lt; int &gt; getAtomicNumbers() const</div><div class="ttdoc">Gets the atomic numbers vector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a53ae029e8da83f2e19620ef26f94e58b"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a53ae029e8da83f2e19620ef26f94e58b">dftfe::dftfeWrapper::writeMesh</a></div><div class="ttdeci">void writeMesh()</div><div class="ttdoc">Calls dftBasepointer public function writeMesh(). Here the inital density and mesh are stored in a fi...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a540e44c8269a2cd921817030c8e05c7f"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a540e44c8269a2cd921817030c8e05c7f">dftfe::dftfeWrapper::getDftfeBasePtr</a></div><div class="ttdeci">dftBase * getDftfeBasePtr()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a57374f5f734264a67d2f3c9241f715ec"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a57374f5f734264a67d2f3c9241f715ec">dftfe::dftfeWrapper::getPBC</a></div><div class="ttdeci">std::vector&lt; bool &gt; getPBC() const</div><div class="ttdoc">Gets the boundary conditions for each cell vector direction.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a6edc85d8ba059cb72698758d952444c9"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a6edc85d8ba059cb72698758d952444c9">dftfe::dftfeWrapper::globalHandlesFinalize</a></div><div class="ttdeci">static void globalHandlesFinalize()</div><div class="ttdoc">must be called only once at end of program from all processors but before calling MPI_Finalize</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a6f5e5a2f056a41b18ddffbd7de0a7483"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a6f5e5a2f056a41b18ddffbd7de0a7483">dftfe::dftfeWrapper::dftfeWrapper</a></div><div class="ttdeci">dftfeWrapper()</div><div class="ttdoc">empty constructor</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a73025873e24f3c62dc566dee33556d31"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a73025873e24f3c62dc566dee33556d31">dftfe::dftfeWrapper::getValenceElectronNumbers</a></div><div class="ttdeci">std::vector&lt; int &gt; getValenceElectronNumbers() const</div><div class="ttdoc">Gets the number of valence electrons for each atom.</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a80575d34c9b4c151630c6379973dee9a"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a80575d34c9b4c151630c6379973dee9a">dftfe::dftfeWrapper::reinit</a></div><div class="ttdeci">void reinit(const std::string parameter_file, const std::string restartCoordsFile, const std::string restartDomainVectorsFile, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool useDevice=false, const bool isScfRestart=true)</div><div class="ttdoc">clear and reinitialize based on input parameter_file and restart coordinates and domain vectors file ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a810e943c0e3d9766360ad06e9b1d2d3a"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a810e943c0e3d9766360ad06e9b1d2d3a">dftfe::dftfeWrapper::createScratchFolder</a></div><div class="ttdeci">void createScratchFolder()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_a9d5fd78c228751bf5e1fc819fda4b5b5"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#a9d5fd78c228751bf5e1fc819fda4b5b5">dftfe::dftfeWrapper::dftfeWrapper</a></div><div class="ttdeci">dftfeWrapper(const std::string parameter_file, const MPI_Comm &amp;mpi_comm_parent, const bool printParams=false, const bool setDeviceToMPITaskBindingInternally=false, const std::string solverMode=&quot;GS&quot;, const std::string restartFilesPath=&quot;.&quot;, const int _verbosity=1, const bool useDevice=false)</div><div class="ttdoc">constructor based on input parameter_file</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_aa13ae8595df02e6cd38ea572ea7f6993"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#aa13ae8595df02e6cd38ea572ea7f6993">dftfe::dftfeWrapper::dftfeWrapper</a></div><div class="ttdeci">dftfeWrapper(const MPI_Comm &amp;mpi_comm_parent, const bool useDevice, const std::vector&lt; std::vector&lt; double &gt; &gt; atomicPositionsCart, const std::vector&lt; unsigned int &gt; atomicNumbers, const std::vector&lt; std::vector&lt; double &gt; &gt; cell, const std::vector&lt; bool &gt; pbc, const std::vector&lt; unsigned int &gt; mpGrid=std::vector&lt; unsigned int &gt;{1, 1, 1}, const std::vector&lt; bool &gt; mpGridShift=std::vector&lt; bool &gt;{false, false, false}, const bool spinPolarizedDFT=false, const double startMagnetization=0.0, const double fermiDiracSmearingTemp=500.0, const unsigned int npkpt=0, const double meshSize=0.8, const double scfMixingParameter=0.2, const int verbosity=-1, const bool setDeviceToMPITaskBindingInternally=false)</div><div class="ttdoc">constructor based on input list of atomic coordinates, list of atomic numbers,cell,...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_aad256b7ea420fb1d1514ca407ea2650b"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#aad256b7ea420fb1d1514ca407ea2650b">dftfe::dftfeWrapper::d_scratchFolderName</a></div><div class="ttdeci">std::string d_scratchFolderName</div><div class="ttdef"><b>Definition</b> dftfeWrapper.h:386</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_ab0c58280c0480e66037638ffc2d51986"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#ab0c58280c0480e66037638ffc2d51986">dftfe::dftfeWrapper::deformCell</a></div><div class="ttdeci">void deformCell(const std::vector&lt; std::vector&lt; double &gt; &gt; deformationGradient)</div><div class="ttdoc">Deforms the cell by applying the given affine deformation gradient and reinitializes the underlying d...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_ab963656ed167b1b3f2b2cfe934108beb"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#ab963656ed167b1b3f2b2cfe934108beb">dftfe::dftfeWrapper::getDFTFreeEnergy</a></div><div class="ttdeci">double getDFTFreeEnergy() const</div><div class="ttdoc">Get DFT free energy (in Hartree units). This function can only be called after calling computeDFTFree...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_aba23244f85c7a6cd6371a473729e041b"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#aba23244f85c7a6cd6371a473729e041b">dftfe::dftfeWrapper::getForcesAtoms</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; getForcesAtoms() const</div><div class="ttdoc">Get ionic forces: negative of gradient of DFT free energy with respect to ionic positions (in Hartree...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_abe5abb0c86996fafaf648e44e0c6cb9d"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#abe5abb0c86996fafaf648e44e0c6cb9d">dftfe::dftfeWrapper::d_dftfeParamsPtr</a></div><div class="ttdeci">dftParameters * d_dftfeParamsPtr</div><div class="ttdef"><b>Definition</b> dftfeWrapper.h:385</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_acdb094872fec08447e6d508bea09549f"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#acdb094872fec08447e6d508bea09549f">dftfe::dftfeWrapper::~dftfeWrapper</a></div><div class="ttdeci">~dftfeWrapper()</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_ace395ea4730e404be8549f8b47108692"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#ace395ea4730e404be8549f8b47108692">dftfe::dftfeWrapper::writeDomainAndAtomCoordinates</a></div><div class="ttdeci">void writeDomainAndAtomCoordinates(const std::string Path) const</div><div class="ttdoc">writes the current domain bounding vectors and atom coordinates to files for structural optimization ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1dftfe_wrapper_html_acfe9bd2d593a1dd8b0641a589a204eac"><div class="ttname"><a href="classdftfe_1_1dftfe_wrapper.html#acfe9bd2d593a1dd8b0641a589a204eac">dftfe::dftfeWrapper::d_dftfeBasePtr</a></div><div class="ttdeci">dftBase * d_dftfeBasePtr</div><div class="ttdef"><b>Definition</b> dftfeWrapper.h:384</div></div>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top"><span class="iconfclosed"></span>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="dir_3e0e28f287a7eabeca6cb1997599e376.html">pseudoConverters</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/doc.svg b/doc.svg
new file mode 100644
index 000000000..0b928a531
--- /dev/null
+++ b/doc.svg
@@ -0,0 +1,12 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<!DOCTYPE svg PUBLIC "-//W3C//DTD SVG 1.1//EN"
+ "https://www.w3.org/Graphics/SVG/1.1/DTD/svg11.dtd">
+<svg version="1.1" width="16" height="24" viewBox="0 0 80 60" id="doc" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" xml:space="preserve">
+<g style="fill:#4665A2">
+<path d="m 14,-1.1445312 c -2.824372,0 -5.1445313,2.320159 -5.1445312,5.1445312 v 72 c 0,2.824372 2.3201592,5.144531 5.1445312,5.144531 h 52 c 2.824372,0 5.144531,-2.320159 5.144531,-5.144531 V 23.699219 a 1.1447968,1.1447968 0 0 0 -0.01563,-0.1875 C 70.977847,22.605363 70.406495,21.99048 70.007812,21.591797 L 48.208984,-0.20898438 C 47.606104,-0.81186474 46.804652,-1.1445313 46,-1.1445312 Z m 1.144531,6.2890624 H 42.855469 V 24 c 0,1.724372 1.420159,3.144531 3.144531,3.144531 H 64.855469 V 74.855469 H 15.144531 Z m 34,4.4179688 L 60.4375,20.855469 H 49.144531 Z"/>
+</g>
+<g style="fill:#D8DFEE;stroke-width:0">
+<path d="M 3.0307167,13.993174 V 7.0307167 h 2.7576792 2.7576792 v 1.8826151 c 0,1.2578262 0.0099,1.9287572 0.029818,2.0216512 0.03884,0.181105 0.168631,0.348218 0.33827,0.43554 l 0.1355017,0.06975 1.9598092,0.0079 1.959809,0.0078 v 4.749829 4.749829 H 8 3.0307167 Z" transform="matrix(5,0,0,5,0,-30)" />
+<path d="M 9.8293515,9.0581469 V 7.9456453 l 1.1058025,1.1055492 c 0.608191,0.6080521 1.105802,1.1086775 1.105802,1.1125015 0,0.0038 -0.497611,0.007 -1.105802,0.007 H 9.8293515 Z" transform="matrix(5,0,0,5,0,-30)" />
+</g>
+</svg>
diff --git a/docd.svg b/docd.svg
new file mode 100644
index 000000000..ac18b2755
--- /dev/null
+++ b/docd.svg
@@ -0,0 +1,12 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<!DOCTYPE svg PUBLIC "-//W3C//DTD SVG 1.1//EN"
+ "https://www.w3.org/Graphics/SVG/1.1/DTD/svg11.dtd">
+<svg version="1.1" width="16" height="24" viewBox="0 0 80 60" id="doc" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" xml:space="preserve">
+<g style="fill:#C4CFE5">
+<path d="m 14,-1.1445312 c -2.824372,0 -5.1445313,2.320159 -5.1445312,5.1445312 v 72 c 0,2.824372 2.3201592,5.144531 5.1445312,5.144531 h 52 c 2.824372,0 5.144531,-2.320159 5.144531,-5.144531 V 23.699219 a 1.1447968,1.1447968 0 0 0 -0.01563,-0.1875 C 70.977847,22.605363 70.406495,21.99048 70.007812,21.591797 L 48.208984,-0.20898438 C 47.606104,-0.81186474 46.804652,-1.1445313 46,-1.1445312 Z m 1.144531,6.2890624 H 42.855469 V 24 c 0,1.724372 1.420159,3.144531 3.144531,3.144531 H 64.855469 V 74.855469 H 15.144531 Z m 34,4.4179688 L 60.4375,20.855469 H 49.144531 Z"/>
+</g>
+<g style="fill:#4665A2;stroke-width:0">
+<path d="M 3.0307167,13.993174 V 7.0307167 h 2.7576792 2.7576792 v 1.8826151 c 0,1.2578262 0.0099,1.9287572 0.029818,2.0216512 0.03884,0.181105 0.168631,0.348218 0.33827,0.43554 l 0.1355017,0.06975 1.9598092,0.0079 1.959809,0.0078 v 4.749829 4.749829 H 8 3.0307167 Z" transform="matrix(5,0,0,5,0,-30)" />
+<path d="M 9.8293515,9.0581469 V 7.9456453 l 1.1058025,1.1055492 c 0.608191,0.6080521 1.105802,1.1086775 1.105802,1.1125015 0,0.0038 -0.497611,0.007 -1.105802,0.007 H 9.8293515 Z" transform="matrix(5,0,0,5,0,-30)" />
+</g>
+</svg>
diff --git a/doxygen.css b/doxygen.css
new file mode 100644
index 000000000..7b7d851b8
--- /dev/null
+++ b/doxygen.css
@@ -0,0 +1,2225 @@
+/* The standard CSS for doxygen 1.10.0*/
+
+html {
+/* page base colors */
+--page-background-color: white;
+--page-foreground-color: black;
+--page-link-color: #3D578C;
+--page-visited-link-color: #4665A2;
+
+/* index */
+--index-odd-item-bg-color: #F8F9FC;
+--index-even-item-bg-color: white;
+--index-header-color: black;
+--index-separator-color: #A0A0A0;
+
+/* header */
+--header-background-color: #F9FAFC;
+--header-separator-color: #C4CFE5;
+--header-gradient-image: url('nav_h.png');
+--group-header-separator-color: #879ECB;
+--group-header-color: #354C7B;
+--inherit-header-color: gray;
+
+--footer-foreground-color: #2A3D61;
+--footer-logo-width: 104px;
+--citation-label-color: #334975;
+--glow-color: cyan;
+
+--title-background-color: white;
+--title-separator-color: #5373B4;
+--directory-separator-color: #9CAFD4;
+--separator-color: #4A6AAA;
+
+--blockquote-background-color: #F7F8FB;
+--blockquote-border-color: #9CAFD4;
+
+--scrollbar-thumb-color: #9CAFD4;
+--scrollbar-background-color: #F9FAFC;
+
+--icon-background-color: #728DC1;
+--icon-foreground-color: white;
+--icon-doc-image: url('doc.svg');
+--icon-folder-open-image: url('folderopen.svg');
+--icon-folder-closed-image: url('folderclosed.svg');
+
+/* brief member declaration list */
+--memdecl-background-color: #F9FAFC;
+--memdecl-separator-color: #DEE4F0;
+--memdecl-foreground-color: #555;
+--memdecl-template-color: #4665A2;
+
+/* detailed member list */
+--memdef-border-color: #A8B8D9;
+--memdef-title-background-color: #E2E8F2;
+--memdef-title-gradient-image: url('nav_f.png');
+--memdef-proto-background-color: #DFE5F1;
+--memdef-proto-text-color: #253555;
+--memdef-proto-text-shadow: 0px 1px 1px rgba(255, 255, 255, 0.9);
+--memdef-doc-background-color: white;
+--memdef-param-name-color: #602020;
+--memdef-template-color: #4665A2;
+
+/* tables */
+--table-cell-border-color: #2D4068;
+--table-header-background-color: #374F7F;
+--table-header-foreground-color: #FFFFFF;
+
+/* labels */
+--label-background-color: #728DC1;
+--label-left-top-border-color: #5373B4;
+--label-right-bottom-border-color: #C4CFE5;
+--label-foreground-color: white;
+
+/** navigation bar/tree/menu */
+--nav-background-color: #F9FAFC;
+--nav-foreground-color: #364D7C;
+--nav-gradient-image: url('tab_b.png');
+--nav-gradient-hover-image: url('tab_h.png');
+--nav-gradient-active-image: url('tab_a.png');
+--nav-gradient-active-image-parent: url("../tab_a.png");
+--nav-separator-image: url('tab_s.png');
+--nav-breadcrumb-image: url('bc_s.png');
+--nav-breadcrumb-border-color: #C2CDE4;
+--nav-splitbar-image: url('splitbar.png');
+--nav-font-size-level1: 13px;
+--nav-font-size-level2: 10px;
+--nav-font-size-level3: 9px;
+--nav-text-normal-color: #283A5D;
+--nav-text-hover-color: white;
+--nav-text-active-color: white;
+--nav-text-normal-shadow: 0px 1px 1px rgba(255, 255, 255, 0.9);
+--nav-text-hover-shadow: 0px 1px 1px rgba(0, 0, 0, 1.0);
+--nav-text-active-shadow: 0px 1px 1px rgba(0, 0, 0, 1.0);
+--nav-menu-button-color: #364D7C;
+--nav-menu-background-color: white;
+--nav-menu-foreground-color: #555555;
+--nav-menu-toggle-color: rgba(255, 255, 255, 0.5);
+--nav-arrow-color: #9CAFD4;
+--nav-arrow-selected-color: #9CAFD4;
+
+/* table of contents */
+--toc-background-color: #F4F6FA;
+--toc-border-color: #D8DFEE;
+--toc-header-color: #4665A2;
+--toc-down-arrow-image: url("data:image/svg+xml;utf8,<svg xmlns='http://www.w3.org/2000/svg' version='1.1' height='10px' width='5px' fill='grey'><text x='0' y='5' font-size='10'>&%238595;</text></svg>");
+
+/** search field */
+--search-background-color: white;
+--search-foreground-color: #909090;
+--search-magnification-image: url('mag.svg');
+--search-magnification-select-image: url('mag_sel.svg');
+--search-active-color: black;
+--search-filter-background-color: #F9FAFC;
+--search-filter-foreground-color: black;
+--search-filter-border-color: #90A5CE;
+--search-filter-highlight-text-color: white;
+--search-filter-highlight-bg-color: #3D578C;
+--search-results-foreground-color: #425E97;
+--search-results-background-color: #EEF1F7;
+--search-results-border-color: black;
+--search-box-shadow: inset 0.5px 0.5px 3px 0px #555;
+
+/** code fragments */
+--code-keyword-color: #008000;
+--code-type-keyword-color: #604020;
+--code-flow-keyword-color: #E08000;
+--code-comment-color: #800000;
+--code-preprocessor-color: #806020;
+--code-string-literal-color: #002080;
+--code-char-literal-color: #008080;
+--code-xml-cdata-color: black;
+--code-vhdl-digit-color: #FF00FF;
+--code-vhdl-char-color: #000000;
+--code-vhdl-keyword-color: #700070;
+--code-vhdl-logic-color: #FF0000;
+--code-link-color: #4665A2;
+--code-external-link-color: #4665A2;
+--fragment-foreground-color: black;
+--fragment-background-color: #FBFCFD;
+--fragment-border-color: #C4CFE5;
+--fragment-lineno-border-color: #00FF00;
+--fragment-lineno-background-color: #E8E8E8;
+--fragment-lineno-foreground-color: black;
+--fragment-lineno-link-fg-color: #4665A2;
+--fragment-lineno-link-bg-color: #D8D8D8;
+--fragment-lineno-link-hover-fg-color: #4665A2;
+--fragment-lineno-link-hover-bg-color: #C8C8C8;
+--fragment-copy-ok-color: #2EC82E;
+--tooltip-foreground-color: black;
+--tooltip-background-color: white;
+--tooltip-border-color: gray;
+--tooltip-doc-color: grey;
+--tooltip-declaration-color: #006318;
+--tooltip-link-color: #4665A2;
+--tooltip-shadow: 1px 1px 7px gray;
+--fold-line-color: #808080;
+--fold-minus-image: url('minus.svg');
+--fold-plus-image: url('plus.svg');
+--fold-minus-image-relpath: url('../../minus.svg');
+--fold-plus-image-relpath: url('../../plus.svg');
+
+/** font-family */
+--font-family-normal: Roboto,sans-serif;
+--font-family-monospace: 'JetBrains Mono',Consolas,Monaco,'Andale Mono','Ubuntu Mono',monospace,fixed;
+--font-family-nav: 'Lucida Grande',Geneva,Helvetica,Arial,sans-serif;
+--font-family-title: Tahoma,Arial,sans-serif;
+--font-family-toc: Verdana,'DejaVu Sans',Geneva,sans-serif;
+--font-family-search: Arial,Verdana,sans-serif;
+--font-family-icon: Arial,Helvetica;
+--font-family-tooltip: Roboto,sans-serif;
+
+/** special sections */
+--warning-color-bg: #f8d1cc;
+--warning-color-hl: #b61825;
+--warning-color-text: #75070f;
+--note-color-bg: #faf3d8;
+--note-color-hl: #f3a600;
+--note-color-text: #5f4204;
+--todo-color-bg: #e4f3ff;
+--todo-color-hl: #1879C4;
+--todo-color-text: #274a5c;
+--test-color-bg: #e8e8ff;
+--test-color-hl: #3939C4;
+--test-color-text: #1a1a5c;
+--deprecated-color-bg: #ecf0f3;
+--deprecated-color-hl: #5b6269;
+--deprecated-color-text: #43454a;
+--bug-color-bg: #e4dafd;
+--bug-color-hl: #5b2bdd;
+--bug-color-text: #2a0d72;
+--invariant-color-bg: #d8f1e3;
+--invariant-color-hl: #44b86f;
+--invariant-color-text: #265532;
+}
+
+@media (prefers-color-scheme: dark) {
+  html:not(.dark-mode) {
+    color-scheme: dark;
+
+/* page base colors */
+--page-background-color: black;
+--page-foreground-color: #C9D1D9;
+--page-link-color: #90A5CE;
+--page-visited-link-color: #A3B4D7;
+
+/* index */
+--index-odd-item-bg-color: #0B101A;
+--index-even-item-bg-color: black;
+--index-header-color: #C4CFE5;
+--index-separator-color: #334975;
+
+/* header */
+--header-background-color: #070B11;
+--header-separator-color: #141C2E;
+--header-gradient-image: url('nav_hd.png');
+--group-header-separator-color: #283A5D;
+--group-header-color: #90A5CE;
+--inherit-header-color: #A0A0A0;
+
+--footer-foreground-color: #5B7AB7;
+--footer-logo-width: 60px;
+--citation-label-color: #90A5CE;
+--glow-color: cyan;
+
+--title-background-color: #090D16;
+--title-separator-color: #354C79;
+--directory-separator-color: #283A5D;
+--separator-color: #283A5D;
+
+--blockquote-background-color: #101826;
+--blockquote-border-color: #283A5D;
+
+--scrollbar-thumb-color: #283A5D;
+--scrollbar-background-color: #070B11;
+
+--icon-background-color: #334975;
+--icon-foreground-color: #C4CFE5;
+--icon-doc-image: url('docd.svg');
+--icon-folder-open-image: url('folderopend.svg');
+--icon-folder-closed-image: url('folderclosedd.svg');
+
+/* brief member declaration list */
+--memdecl-background-color: #0B101A;
+--memdecl-separator-color: #2C3F65;
+--memdecl-foreground-color: #BBB;
+--memdecl-template-color: #7C95C6;
+
+/* detailed member list */
+--memdef-border-color: #233250;
+--memdef-title-background-color: #1B2840;
+--memdef-title-gradient-image: url('nav_fd.png');
+--memdef-proto-background-color: #19243A;
+--memdef-proto-text-color: #9DB0D4;
+--memdef-proto-text-shadow: 0px 1px 1px rgba(0, 0, 0, 0.9);
+--memdef-doc-background-color: black;
+--memdef-param-name-color: #D28757;
+--memdef-template-color: #7C95C6;
+
+/* tables */
+--table-cell-border-color: #283A5D;
+--table-header-background-color: #283A5D;
+--table-header-foreground-color: #C4CFE5;
+
+/* labels */
+--label-background-color: #354C7B;
+--label-left-top-border-color: #4665A2;
+--label-right-bottom-border-color: #283A5D;
+--label-foreground-color: #CCCCCC;
+
+/** navigation bar/tree/menu */
+--nav-background-color: #101826;
+--nav-foreground-color: #364D7C;
+--nav-gradient-image: url('tab_bd.png');
+--nav-gradient-hover-image: url('tab_hd.png');
+--nav-gradient-active-image: url('tab_ad.png');
+--nav-gradient-active-image-parent: url("../tab_ad.png");
+--nav-separator-image: url('tab_sd.png');
+--nav-breadcrumb-image: url('bc_sd.png');
+--nav-breadcrumb-border-color: #2A3D61;
+--nav-splitbar-image: url('splitbard.png');
+--nav-font-size-level1: 13px;
+--nav-font-size-level2: 10px;
+--nav-font-size-level3: 9px;
+--nav-text-normal-color: #B6C4DF;
+--nav-text-hover-color: #DCE2EF;
+--nav-text-active-color: #DCE2EF;
+--nav-text-normal-shadow: 0px 1px 1px black;
+--nav-text-hover-shadow: 0px 1px 1px rgba(0, 0, 0, 1.0);
+--nav-text-active-shadow: 0px 1px 1px rgba(0, 0, 0, 1.0);
+--nav-menu-button-color: #B6C4DF;
+--nav-menu-background-color: #05070C;
+--nav-menu-foreground-color: #BBBBBB;
+--nav-menu-toggle-color: rgba(255, 255, 255, 0.2);
+--nav-arrow-color: #334975;
+--nav-arrow-selected-color: #90A5CE;
+
+/* table of contents */
+--toc-background-color: #151E30;
+--toc-border-color: #202E4A;
+--toc-header-color: #A3B4D7;
+--toc-down-arrow-image: url("data:image/svg+xml;utf8,<svg xmlns='http://www.w3.org/2000/svg' version='1.1' height='10px' width='5px'><text x='0' y='5' font-size='10' fill='grey'>&%238595;</text></svg>");
+
+/** search field */
+--search-background-color: black;
+--search-foreground-color: #C5C5C5;
+--search-magnification-image: url('mag_d.svg');
+--search-magnification-select-image: url('mag_seld.svg');
+--search-active-color: #C5C5C5;
+--search-filter-background-color: #101826;
+--search-filter-foreground-color: #90A5CE;
+--search-filter-border-color: #7C95C6;
+--search-filter-highlight-text-color: #BCC9E2;
+--search-filter-highlight-bg-color: #283A5D;
+--search-results-background-color: #101826;
+--search-results-foreground-color: #90A5CE;
+--search-results-border-color: #7C95C6;
+--search-box-shadow: inset 0.5px 0.5px 3px 0px #2F436C;
+
+/** code fragments */
+--code-keyword-color: #CC99CD;
+--code-type-keyword-color: #AB99CD;
+--code-flow-keyword-color: #E08000;
+--code-comment-color: #717790;
+--code-preprocessor-color: #65CABE;
+--code-string-literal-color: #7EC699;
+--code-char-literal-color: #00E0F0;
+--code-xml-cdata-color: #C9D1D9;
+--code-vhdl-digit-color: #FF00FF;
+--code-vhdl-char-color: #C0C0C0;
+--code-vhdl-keyword-color: #CF53C9;
+--code-vhdl-logic-color: #FF0000;
+--code-link-color: #79C0FF;
+--code-external-link-color: #79C0FF;
+--fragment-foreground-color: #C9D1D9;
+--fragment-background-color: #090D16;
+--fragment-border-color: #30363D;
+--fragment-lineno-border-color: #30363D;
+--fragment-lineno-background-color: black;
+--fragment-lineno-foreground-color: #6E7681;
+--fragment-lineno-link-fg-color: #6E7681;
+--fragment-lineno-link-bg-color: #303030;
+--fragment-lineno-link-hover-fg-color: #8E96A1;
+--fragment-lineno-link-hover-bg-color: #505050;
+--fragment-copy-ok-color: #0EA80E;
+--tooltip-foreground-color: #C9D1D9;
+--tooltip-background-color: #202020;
+--tooltip-border-color: #C9D1D9;
+--tooltip-doc-color: #D9E1E9;
+--tooltip-declaration-color: #20C348;
+--tooltip-link-color: #79C0FF;
+--tooltip-shadow: none;
+--fold-line-color: #808080;
+--fold-minus-image: url('minusd.svg');
+--fold-plus-image: url('plusd.svg');
+--fold-minus-image-relpath: url('../../minusd.svg');
+--fold-plus-image-relpath: url('../../plusd.svg');
+
+/** font-family */
+--font-family-normal: Roboto,sans-serif;
+--font-family-monospace: 'JetBrains Mono',Consolas,Monaco,'Andale Mono','Ubuntu Mono',monospace,fixed;
+--font-family-nav: 'Lucida Grande',Geneva,Helvetica,Arial,sans-serif;
+--font-family-title: Tahoma,Arial,sans-serif;
+--font-family-toc: Verdana,'DejaVu Sans',Geneva,sans-serif;
+--font-family-search: Arial,Verdana,sans-serif;
+--font-family-icon: Arial,Helvetica;
+--font-family-tooltip: Roboto,sans-serif;
+
+/** special sections */
+--warning-color-bg: #2e1917;
+--warning-color-hl: #ad2617;
+--warning-color-text: #f5b1aa;
+--note-color-bg: #3b2e04;
+--note-color-hl: #f1b602;
+--note-color-text: #ceb670;
+--todo-color-bg: #163750;
+--todo-color-hl: #1982D2;
+--todo-color-text: #dcf0fa;
+--test-color-bg: #121258;
+--test-color-hl: #4242cf;
+--test-color-text: #c0c0da;
+--deprecated-color-bg: #2e323b;
+--deprecated-color-hl: #738396;
+--deprecated-color-text: #abb0bd;
+--bug-color-bg: #2a2536;
+--bug-color-hl: #7661b3;
+--bug-color-text: #ae9ed6;
+--invariant-color-bg: #303a35;
+--invariant-color-hl: #76ce96;
+--invariant-color-text: #cceed5;
+}}
+body {
+    background-color: var(--page-background-color);
+    color: var(--page-foreground-color);
+}
+
+body, table, div, p, dl {
+	font-weight: 400;
+	font-size: 14px;
+	font-family: var(--font-family-normal);
+	line-height: 22px;
+}
+
+/* @group Heading Levels */
+
+.title {
+	font-family: var(--font-family-normal);
+	line-height: 28px;
+	font-size: 150%;
+	font-weight: bold;
+	margin: 10px 2px;
+}
+
+h1.groupheader {
+	font-size: 150%;
+}
+
+h2.groupheader {
+	border-bottom: 1px solid var(--group-header-separator-color);
+	color: var(--group-header-color);
+	font-size: 150%;
+	font-weight: normal;
+	margin-top: 1.75em;
+	padding-top: 8px;
+	padding-bottom: 4px;
+	width: 100%;
+}
+
+h3.groupheader {
+	font-size: 100%;
+}
+
+h1, h2, h3, h4, h5, h6 {
+	-webkit-transition: text-shadow 0.5s linear;
+	-moz-transition: text-shadow 0.5s linear;
+	-ms-transition: text-shadow 0.5s linear;
+	-o-transition: text-shadow 0.5s linear;
+	transition: text-shadow 0.5s linear;
+	margin-right: 15px;
+}
+
+h1.glow, h2.glow, h3.glow, h4.glow, h5.glow, h6.glow {
+	text-shadow: 0 0 15px var(--glow-color);
+}
+
+dt {
+	font-weight: bold;
+}
+
+p.startli, p.startdd {
+	margin-top: 2px;
+}
+
+th p.starttd, th p.intertd, th p.endtd {
+        font-size: 100%;
+        font-weight: 700;
+}
+
+p.starttd {
+	margin-top: 0px;
+}
+
+p.endli {
+	margin-bottom: 0px;
+}
+
+p.enddd {
+	margin-bottom: 4px;
+}
+
+p.endtd {
+	margin-bottom: 2px;
+}
+
+p.interli {
+}
+
+p.interdd {
+}
+
+p.intertd {
+}
+
+/* @end */
+
+caption {
+	font-weight: bold;
+}
+
+span.legend {
+	font-size: 70%;
+	text-align: center;
+}
+
+h3.version {
+	font-size: 90%;
+	text-align: center;
+}
+
+div.navtab {
+	padding-right: 15px;
+	text-align: right;
+	line-height: 110%;
+}
+
+div.navtab table {
+	border-spacing: 0;
+}
+
+td.navtab {
+	padding-right: 6px;
+	padding-left: 6px;
+}
+
+td.navtabHL {
+	background-image: var(--nav-gradient-active-image);
+	background-repeat:repeat-x;
+	padding-right: 6px;
+	padding-left: 6px;
+}
+
+td.navtabHL a, td.navtabHL a:visited {
+	color: var(--nav-text-hover-color);
+	text-shadow: var(--nav-text-hover-shadow);
+}
+
+a.navtab {
+	font-weight: bold;
+}
+
+div.qindex{
+	text-align: center;
+	width: 100%;
+	line-height: 140%;
+	font-size: 130%;
+	color: var(--index-separator-color);
+}
+
+#main-menu a:focus {
+	outline: auto;
+	z-index: 10;
+	position: relative;
+}
+
+dt.alphachar{
+	font-size: 180%;
+	font-weight: bold;
+}
+
+.alphachar a{
+	color: var(--index-header-color);
+}
+
+.alphachar a:hover, .alphachar a:visited{
+	text-decoration: none;
+}
+
+.classindex dl {
+	padding: 25px;
+	column-count:1
+}
+
+.classindex dd {
+	display:inline-block;
+	margin-left: 50px;
+	width: 90%;
+	line-height: 1.15em;
+}
+
+.classindex dl.even {
+	background-color: var(--index-even-item-bg-color);
+}
+
+.classindex dl.odd {
+	background-color: var(--index-odd-item-bg-color);
+}
+
+@media(min-width: 1120px) {
+	.classindex dl {
+		column-count:2
+	}
+}
+
+@media(min-width: 1320px) {
+	.classindex dl {
+		column-count:3
+	}
+}
+
+
+/* @group Link Styling */
+
+a {
+	color: var(--page-link-color);
+	font-weight: normal;
+	text-decoration: none;
+}
+
+.contents a:visited {
+	color: var(--page-visited-link-color);
+}
+
+a:hover {
+	text-decoration: none;
+	background:   linear-gradient(to bottom, transparent 0,transparent calc(100% - 1px), currentColor 100%);
+}
+
+a:hover > span.arrow {
+        text-decoration: none;
+        background : var(--nav-background-color);
+}
+
+a.el {
+	font-weight: bold;
+}
+
+a.elRef {
+}
+
+a.code, a.code:visited, a.line, a.line:visited {
+	color: var(--code-link-color);
+}
+
+a.codeRef, a.codeRef:visited, a.lineRef, a.lineRef:visited {
+	color: var(--code-external-link-color);
+}
+
+a.code.hl_class { /* style for links to class names in code snippets */ }
+a.code.hl_struct { /* style for links to struct names in code snippets */ }
+a.code.hl_union { /* style for links to union names in code snippets */ }
+a.code.hl_interface { /* style for links to interface names in code snippets */ }
+a.code.hl_protocol { /* style for links to protocol names in code snippets */ }
+a.code.hl_category { /* style for links to category names in code snippets */ }
+a.code.hl_exception { /* style for links to exception names in code snippets */ }
+a.code.hl_service { /* style for links to service names in code snippets */ }
+a.code.hl_singleton { /* style for links to singleton names in code snippets */ }
+a.code.hl_concept { /* style for links to concept names in code snippets */ }
+a.code.hl_namespace { /* style for links to namespace names in code snippets */ }
+a.code.hl_package { /* style for links to package names in code snippets */ }
+a.code.hl_define { /* style for links to macro names in code snippets */ }
+a.code.hl_function { /* style for links to function names in code snippets */ }
+a.code.hl_variable { /* style for links to variable names in code snippets */ }
+a.code.hl_typedef { /* style for links to typedef names in code snippets */ }
+a.code.hl_enumvalue { /* style for links to enum value names in code snippets */ }
+a.code.hl_enumeration { /* style for links to enumeration names in code snippets */ }
+a.code.hl_signal { /* style for links to Qt signal names in code snippets */ }
+a.code.hl_slot { /* style for links to Qt slot names in code snippets */ }
+a.code.hl_friend { /* style for links to friend names in code snippets */ }
+a.code.hl_dcop { /* style for links to KDE3 DCOP names in code snippets */ }
+a.code.hl_property { /* style for links to property names in code snippets */ }
+a.code.hl_event { /* style for links to event names in code snippets */ }
+a.code.hl_sequence { /* style for links to sequence names in code snippets */ }
+a.code.hl_dictionary { /* style for links to dictionary names in code snippets */ }
+
+/* @end */
+
+dl.el {
+	margin-left: -1cm;
+}
+
+ul {
+  overflow: visible;
+}
+
+ul.multicol {
+        -moz-column-gap: 1em;
+        -webkit-column-gap: 1em;
+        column-gap: 1em;
+        -moz-column-count: 3;
+        -webkit-column-count: 3;
+        column-count: 3;
+        list-style-type: none;
+}
+
+#side-nav ul {
+  overflow: visible; /* reset ul rule for scroll bar in GENERATE_TREEVIEW window */
+}
+
+#main-nav ul {
+  overflow: visible; /* reset ul rule for the navigation bar drop down lists */
+}
+
+.fragment {
+  text-align: left;
+  direction: ltr;
+  overflow-x: auto;
+  overflow-y: hidden;
+  position: relative;
+  min-height: 12px;
+  margin: 10px 0px;
+  padding: 10px 10px;
+  border: 1px solid var(--fragment-border-color);
+  border-radius: 4px;
+  background-color: var(--fragment-background-color);
+  color: var(--fragment-foreground-color);
+}
+
+pre.fragment {
+  word-wrap: break-word;
+  font-size:  10pt;
+  line-height: 125%;
+  font-family: var(--font-family-monospace);
+}
+
+.clipboard {
+        width: 24px;
+        height: 24px;
+        right: 5px;
+        top: 5px;
+        opacity: 0;
+        position: absolute;
+        display: inline;
+        overflow: auto;
+        fill: var(--fragment-foreground-color);
+        justify-content: center;
+        align-items: center;
+        cursor: pointer;
+}
+
+.clipboard.success {
+        border: 1px solid var(--fragment-foreground-color);
+        border-radius: 4px;
+}
+
+.fragment:hover .clipboard, .clipboard.success {
+        opacity: .28;
+}
+
+.clipboard:hover, .clipboard.success {
+        opacity: 1 !important;
+}
+
+.clipboard:active:not([class~=success]) svg {
+        transform: scale(.91);
+}
+
+.clipboard.success svg {
+        fill: var(--fragment-copy-ok-color);
+}
+
+.clipboard.success {
+        border-color: var(--fragment-copy-ok-color);
+}
+
+div.line {
+	font-family: var(--font-family-monospace);
+        font-size: 13px;
+	min-height: 13px;
+	line-height: 1.2;
+	text-wrap: unrestricted;
+	white-space: -moz-pre-wrap; /* Moz */
+	white-space: -pre-wrap;     /* Opera 4-6 */
+	white-space: -o-pre-wrap;   /* Opera 7 */
+	white-space: pre-wrap;      /* CSS3  */
+	word-wrap: break-word;      /* IE 5.5+ */
+	text-indent: -53px;
+	padding-left: 53px;
+	padding-bottom: 0px;
+	margin: 0px;
+	-webkit-transition-property: background-color, box-shadow;
+	-webkit-transition-duration: 0.5s;
+	-moz-transition-property: background-color, box-shadow;
+	-moz-transition-duration: 0.5s;
+	-ms-transition-property: background-color, box-shadow;
+	-ms-transition-duration: 0.5s;
+	-o-transition-property: background-color, box-shadow;
+	-o-transition-duration: 0.5s;
+	transition-property: background-color, box-shadow;
+	transition-duration: 0.5s;
+}
+
+div.line:after {
+    content:"\000A";
+    white-space: pre;
+}
+
+div.line.glow {
+	background-color: var(--glow-color);
+	box-shadow: 0 0 10px var(--glow-color);
+}
+
+span.fold {
+        margin-left: 5px;
+        margin-right: 1px;
+        margin-top: 0px;
+        margin-bottom: 0px;
+        padding: 0px;
+	display: inline-block;
+	width: 12px;
+	height: 12px;
+	background-repeat:no-repeat;
+        background-position:center;
+}
+
+span.lineno {
+	padding-right: 4px;
+        margin-right: 9px;
+	text-align: right;
+	border-right: 2px solid var(--fragment-lineno-border-color);
+	color: var(--fragment-lineno-foreground-color);
+	background-color: var(--fragment-lineno-background-color);
+        white-space: pre;
+}
+span.lineno a, span.lineno a:visited {
+	color: var(--fragment-lineno-link-fg-color);
+	background-color: var(--fragment-lineno-link-bg-color);
+}
+
+span.lineno a:hover {
+	color: var(--fragment-lineno-link-hover-fg-color);
+	background-color: var(--fragment-lineno-link-hover-bg-color);
+}
+
+.lineno {
+	-webkit-touch-callout: none;
+	-webkit-user-select: none;
+	-khtml-user-select: none;
+	-moz-user-select: none;
+	-ms-user-select: none;
+	user-select: none;
+}
+
+div.classindex ul {
+        list-style: none;
+        padding-left: 0;
+}
+
+div.classindex span.ai {
+        display: inline-block;
+}
+
+div.groupHeader {
+	margin-left: 16px;
+	margin-top: 12px;
+	font-weight: bold;
+}
+
+div.groupText {
+	margin-left: 16px;
+	font-style: italic;
+}
+
+body {
+	color: var(--page-foreground-color);
+        margin: 0;
+}
+
+div.contents {
+	margin-top: 10px;
+	margin-left: 12px;
+	margin-right: 8px;
+}
+
+p.formulaDsp {
+	text-align: center;
+}
+
+img.dark-mode-visible {
+	display: none;
+}
+img.light-mode-visible {
+	display: none;
+}
+
+img.formulaInl, img.inline {
+	vertical-align: middle;
+}
+
+div.center {
+	text-align: center;
+        margin-top: 0px;
+        margin-bottom: 0px;
+        padding: 0px;
+}
+
+div.center img {
+	border: 0px;
+}
+
+address.footer {
+	text-align: right;
+	padding-right: 12px;
+}
+
+img.footer {
+	border: 0px;
+	vertical-align: middle;
+	width: var(--footer-logo-width);
+}
+
+.compoundTemplParams {
+	color: var(--memdecl-template-color);
+	font-size: 80%;
+	line-height: 120%;
+}
+
+/* @group Code Colorization */
+
+span.keyword {
+	color: var(--code-keyword-color);
+}
+
+span.keywordtype {
+	color: var(--code-type-keyword-color);
+}
+
+span.keywordflow {
+	color: var(--code-flow-keyword-color);
+}
+
+span.comment {
+	color: var(--code-comment-color);
+}
+
+span.preprocessor {
+	color: var(--code-preprocessor-color);
+}
+
+span.stringliteral {
+	color: var(--code-string-literal-color);
+}
+
+span.charliteral {
+	color: var(--code-char-literal-color);
+}
+
+span.xmlcdata {
+	color: var(--code-xml-cdata-color);
+}
+
+span.vhdldigit { 
+	color: var(--code-vhdl-digit-color);
+}
+
+span.vhdlchar { 
+	color: var(--code-vhdl-char-color);
+}
+
+span.vhdlkeyword { 
+	color: var(--code-vhdl-keyword-color);
+}
+
+span.vhdllogic { 
+	color: var(--code-vhdl-logic-color);
+}
+
+blockquote {
+        background-color: var(--blockquote-background-color);
+        border-left: 2px solid var(--blockquote-border-color);
+        margin: 0 24px 0 4px;
+        padding: 0 12px 0 16px;
+}
+
+/* @end */
+
+td.tiny {
+	font-size: 75%;
+}
+
+.dirtab {
+	padding: 4px;
+	border-collapse: collapse;
+	border: 1px solid var(--table-cell-border-color);
+}
+
+th.dirtab {
+	background-color: var(--table-header-background-color);
+	color: var(--table-header-foreground-color);
+	font-weight: bold;
+}
+
+hr {
+	height: 0px;
+	border: none;
+	border-top: 1px solid var(--separator-color);
+}
+
+hr.footer {
+	height: 1px;
+}
+
+/* @group Member Descriptions */
+
+table.memberdecls {
+	border-spacing: 0px;
+	padding: 0px;
+}
+
+.memberdecls td, .fieldtable tr {
+	-webkit-transition-property: background-color, box-shadow;
+	-webkit-transition-duration: 0.5s;
+	-moz-transition-property: background-color, box-shadow;
+	-moz-transition-duration: 0.5s;
+	-ms-transition-property: background-color, box-shadow;
+	-ms-transition-duration: 0.5s;
+	-o-transition-property: background-color, box-shadow;
+	-o-transition-duration: 0.5s;
+	transition-property: background-color, box-shadow;
+	transition-duration: 0.5s;
+}
+
+.memberdecls td.glow, .fieldtable tr.glow {
+	background-color: var(--glow-color);
+	box-shadow: 0 0 15px var(--glow-color);
+}
+
+.mdescLeft, .mdescRight,
+.memItemLeft, .memItemRight,
+.memTemplItemLeft, .memTemplItemRight, .memTemplParams {
+	background-color: var(--memdecl-background-color);
+	border: none;
+	margin: 4px;
+	padding: 1px 0 0 8px;
+}
+
+.mdescLeft, .mdescRight {
+	padding: 0px 8px 4px 8px;
+	color: var(--memdecl-foreground-color);
+}
+
+.memSeparator {
+        border-bottom: 1px solid var(--memdecl-separator-color);
+        line-height: 1px;
+        margin: 0px;
+        padding: 0px;
+}
+
+.memItemLeft, .memTemplItemLeft {
+        white-space: nowrap;
+}
+
+.memItemRight, .memTemplItemRight {
+	width: 100%;
+}
+
+.memTemplParams {
+	color: var(--memdecl-template-color);
+        white-space: nowrap;
+	font-size: 80%;
+}
+
+/* @end */
+
+/* @group Member Details */
+
+/* Styles for detailed member documentation */
+
+.memtitle {
+	padding: 8px;
+	border-top: 1px solid var(--memdef-border-color);
+	border-left: 1px solid var(--memdef-border-color);
+	border-right: 1px solid var(--memdef-border-color);
+	border-top-right-radius: 4px;
+	border-top-left-radius: 4px;
+	margin-bottom: -1px;
+	background-image: var(--memdef-title-gradient-image);
+	background-repeat: repeat-x;
+	background-color: var(--memdef-title-background-color);
+	line-height: 1.25;
+	font-weight: 300;
+	float:left;
+}
+
+.permalink
+{
+        font-size: 65%;
+        display: inline-block;
+        vertical-align: middle;
+}
+
+.memtemplate {
+	font-size: 80%;
+	color: var(--memdef-template-color);
+	font-weight: normal;
+	margin-left: 9px;
+}
+
+.mempage {
+	width: 100%;
+}
+
+.memitem {
+	padding: 0;
+	margin-bottom: 10px;
+	margin-right: 5px;
+        -webkit-transition: box-shadow 0.5s linear;
+        -moz-transition: box-shadow 0.5s linear;
+        -ms-transition: box-shadow 0.5s linear;
+        -o-transition: box-shadow 0.5s linear;
+        transition: box-shadow 0.5s linear;
+        display: table !important;
+        width: 100%;
+}
+
+.memitem.glow {
+         box-shadow: 0 0 15px var(--glow-color);
+}
+
+.memname {
+        font-weight: 400;
+        margin-left: 6px;
+}
+
+.memname td {
+	vertical-align: bottom;
+}
+
+.memproto, dl.reflist dt {
+        border-top: 1px solid var(--memdef-border-color);
+        border-left: 1px solid var(--memdef-border-color);
+        border-right: 1px solid var(--memdef-border-color);
+        padding: 6px 0px 6px 0px;
+        color: var(--memdef-proto-text-color);
+        font-weight: bold;
+        text-shadow: var(--memdef-proto-text-shadow);
+        background-color: var(--memdef-proto-background-color);
+        box-shadow: 5px 5px 5px rgba(0, 0, 0, 0.15);
+        border-top-right-radius: 4px;
+}
+
+.overload {
+        font-family: var(--font-family-monospace);
+	font-size: 65%;
+}
+
+.memdoc, dl.reflist dd {
+        border-bottom: 1px solid var(--memdef-border-color);
+        border-left: 1px solid var(--memdef-border-color);
+        border-right: 1px solid var(--memdef-border-color);
+        padding: 6px 10px 2px 10px;
+        border-top-width: 0;
+        background-image:url('nav_g.png');
+        background-repeat:repeat-x;
+        background-color: var(--memdef-doc-background-color);
+        /* opera specific markup */
+        border-bottom-left-radius: 4px;
+        border-bottom-right-radius: 4px;
+        box-shadow: 5px 5px 5px rgba(0, 0, 0, 0.15);
+        /* firefox specific markup */
+        -moz-border-radius-bottomleft: 4px;
+        -moz-border-radius-bottomright: 4px;
+        -moz-box-shadow: rgba(0, 0, 0, 0.15) 5px 5px 5px;
+        /* webkit specific markup */
+        -webkit-border-bottom-left-radius: 4px;
+        -webkit-border-bottom-right-radius: 4px;
+        -webkit-box-shadow: 5px 5px 5px rgba(0, 0, 0, 0.15);
+}
+
+dl.reflist dt {
+        padding: 5px;
+}
+
+dl.reflist dd {
+        margin: 0px 0px 10px 0px;
+        padding: 5px;
+}
+
+.paramkey {
+	text-align: right;
+}
+
+.paramtype {
+	white-space: nowrap;
+	padding: 0px;
+	padding-bottom: 1px;
+}
+
+.paramname {
+	white-space: nowrap;
+        padding: 0px;
+        padding-bottom: 1px;
+        margin-left: 2px;
+}
+
+.paramname em {
+	color: var(--memdef-param-name-color);
+	font-style: normal;
+	margin-right: 1px;
+}
+
+.paramname .paramdefval {
+	font-family: var(--font-family-monospace);
+}
+
+.params, .retval, .exception, .tparams {
+        margin-left: 0px;
+        padding-left: 0px;
+}
+
+.params .paramname, .retval .paramname, .tparams .paramname, .exception .paramname {
+        font-weight: bold;
+        vertical-align: top;
+}
+
+.params .paramtype, .tparams .paramtype {
+        font-style: italic;
+        vertical-align: top;
+}
+
+.params .paramdir, .tparams .paramdir {
+        font-family: var(--font-family-monospace);
+        vertical-align: top;
+}
+
+table.mlabels {
+	border-spacing: 0px;
+}
+
+td.mlabels-left {
+	width: 100%;
+	padding: 0px;
+}
+
+td.mlabels-right {
+	vertical-align: bottom;
+	padding: 0px;
+	white-space: nowrap;
+}
+
+span.mlabels {
+        margin-left: 8px;
+}
+
+span.mlabel {
+        background-color: var(--label-background-color);
+        border-top:1px solid var(--label-left-top-border-color);
+        border-left:1px solid var(--label-left-top-border-color);
+        border-right:1px solid var(--label-right-bottom-border-color);
+        border-bottom:1px solid var(--label-right-bottom-border-color);
+	text-shadow: none;
+	color: var(--label-foreground-color);
+	margin-right: 4px;
+	padding: 2px 3px;
+	border-radius: 3px;
+	font-size: 7pt;
+	white-space: nowrap;
+	vertical-align: middle;
+}
+
+
+
+/* @end */
+
+/* these are for tree view inside a (index) page */
+
+div.directory {
+        margin: 10px 0px;
+        border-top: 1px solid var(--directory-separator-color);
+        border-bottom: 1px solid var(--directory-separator-color);
+        width: 100%;
+}
+
+.directory table {
+        border-collapse:collapse;
+}
+
+.directory td {
+        margin: 0px;
+        padding: 0px;
+	vertical-align: top;
+}
+
+.directory td.entry {
+        white-space: nowrap;
+        padding-right: 6px;
+	padding-top: 3px;
+}
+
+.directory td.entry a {
+        outline:none;
+}
+
+.directory td.entry a img {
+        border: none;
+}
+
+.directory td.desc {
+        width: 100%;
+        padding-left: 6px;
+	padding-right: 6px;
+	padding-top: 3px;
+	border-left: 1px solid rgba(0,0,0,0.05);
+}
+
+.directory tr.odd {
+	padding-left: 6px;
+	background-color: var(--index-odd-item-bg-color);
+}
+
+.directory tr.even {
+	padding-left: 6px;
+	background-color: var(--index-even-item-bg-color);
+}
+
+.directory img {
+	vertical-align: -30%;
+}
+
+.directory .levels {
+        white-space: nowrap;
+        width: 100%;
+        text-align: right;
+        font-size: 9pt;
+}
+
+.directory .levels span {
+        cursor: pointer;
+        padding-left: 2px;
+        padding-right: 2px;
+	color: var(--page-link-color);
+}
+
+.arrow {
+    color: var(--nav-arrow-color);
+    -webkit-user-select: none;
+    -khtml-user-select: none;
+    -moz-user-select: none;
+    -ms-user-select: none;
+    user-select: none;
+    cursor: pointer;
+    font-size: 80%;
+    display: inline-block;
+    width: 16px;
+    height: 22px;
+}
+
+.icon {
+    font-family: var(--font-family-icon);
+    line-height: normal;
+    font-weight: bold;
+    font-size: 12px;
+    height: 14px;
+    width: 16px;
+    display: inline-block;
+    background-color: var(--icon-background-color);
+    color: var(--icon-foreground-color);
+    text-align: center;
+    border-radius: 4px;
+    margin-left: 2px;
+    margin-right: 2px;
+}
+
+.icona {
+    width: 24px;
+    height: 22px;
+    display: inline-block;
+}
+
+.iconfopen {
+    width: 24px;
+    height: 18px;
+    margin-bottom: 4px;
+    background-image:var(--icon-folder-open-image);
+    background-repeat: repeat-y;
+    vertical-align:top;
+    display: inline-block;
+}
+
+.iconfclosed {
+    width: 24px;
+    height: 18px;
+    margin-bottom: 4px;
+    background-image:var(--icon-folder-closed-image);
+    background-repeat: repeat-y;
+    vertical-align:top;
+    display: inline-block;
+}
+
+.icondoc {
+    width: 24px;
+    height: 18px;
+    margin-bottom: 4px;
+    background-image:var(--icon-doc-image);
+    background-position: 0px -4px;
+    background-repeat: repeat-y;
+    vertical-align:top;
+    display: inline-block;
+}
+
+/* @end */
+
+div.dynheader {
+        margin-top: 8px;
+	-webkit-touch-callout: none;
+	-webkit-user-select: none;
+	-khtml-user-select: none;
+	-moz-user-select: none;
+	-ms-user-select: none;
+	user-select: none;
+}
+
+address {
+	font-style: normal;
+	color: var(--footer-foreground-color);
+}
+
+table.doxtable caption {
+	caption-side: top;
+}
+
+table.doxtable {
+	border-collapse:collapse;
+        margin-top: 4px;
+        margin-bottom: 4px;
+}
+
+table.doxtable td, table.doxtable th {
+	border: 1px solid var(--table-cell-border-color);
+	padding: 3px 7px 2px;
+}
+
+table.doxtable th {
+	background-color: var(--table-header-background-color);
+	color: var(--table-header-foreground-color);
+	font-size: 110%;
+	padding-bottom: 4px;
+	padding-top: 5px;
+}
+
+table.fieldtable {
+        margin-bottom: 10px;
+        border: 1px solid var(--memdef-border-color);
+        border-spacing: 0px;
+        border-radius: 4px;
+        box-shadow: 2px 2px 2px rgba(0, 0, 0, 0.15);
+}
+
+.fieldtable td, .fieldtable th {
+        padding: 3px 7px 2px;
+}
+
+.fieldtable td.fieldtype, .fieldtable td.fieldname {
+        white-space: nowrap;
+        border-right: 1px solid var(--memdef-border-color);
+        border-bottom: 1px solid var(--memdef-border-color);
+        vertical-align: top;
+}
+
+.fieldtable td.fieldname {
+        padding-top: 3px;
+}
+
+.fieldtable td.fielddoc {
+        border-bottom: 1px solid var(--memdef-border-color);
+}
+
+.fieldtable td.fielddoc p:first-child {
+        margin-top: 0px;
+}
+
+.fieldtable td.fielddoc p:last-child {
+        margin-bottom: 2px;
+}
+
+.fieldtable tr:last-child td {
+        border-bottom: none;
+}
+
+.fieldtable th {
+        background-image: var(--memdef-title-gradient-image);
+        background-repeat:repeat-x;
+        background-color: var(--memdef-title-background-color);
+        font-size: 90%;
+        color: var(--memdef-proto-text-color);
+        padding-bottom: 4px;
+        padding-top: 5px;
+        text-align:left;
+        font-weight: 400;
+        border-top-left-radius: 4px;
+        border-top-right-radius: 4px;
+        border-bottom: 1px solid var(--memdef-border-color);
+}
+
+
+.tabsearch {
+	top: 0px;
+	left: 10px;
+	height: 36px;
+	background-image: var(--nav-gradient-image);
+	z-index: 101;
+	overflow: hidden;
+	font-size: 13px;
+}
+
+.navpath ul
+{
+	font-size: 11px;
+	background-image: var(--nav-gradient-image);
+	background-repeat:repeat-x;
+	background-position: 0 -5px;
+	height:30px;
+	line-height:30px;
+	color:var(--nav-text-normal-color);
+	border:solid 1px var(--nav-breadcrumb-border-color);
+	overflow:hidden;
+	margin:0px;
+	padding:0px;
+}
+
+.navpath li
+{
+	list-style-type:none;
+	float:left;
+	padding-left:10px;
+	padding-right:15px;
+	background-image:var(--nav-breadcrumb-image);
+	background-repeat:no-repeat;
+	background-position:right;
+	color: var(--nav-foreground-color);
+}
+
+.navpath li.navelem a
+{
+	height:32px;
+	display:block;
+	outline: none;
+	color: var(--nav-text-normal-color);
+	font-family: var(--font-family-nav);
+	text-shadow: var(--nav-text-normal-shadow);
+	text-decoration: none;
+}
+
+.navpath li.navelem a:hover
+{
+	color: var(--nav-text-hover-color);
+	text-shadow: var(--nav-text-hover-shadow);
+}
+
+.navpath li.footer
+{
+        list-style-type:none;
+        float:right;
+        padding-left:10px;
+        padding-right:15px;
+        background-image:none;
+        background-repeat:no-repeat;
+        background-position:right;
+        color: var(--footer-foreground-color);
+        font-size: 8pt;
+}
+
+
+div.summary
+{
+	float: right;
+	font-size: 8pt;
+	padding-right: 5px;
+	width: 50%;
+	text-align: right;
+}
+
+div.summary a
+{
+	white-space: nowrap;
+}
+
+table.classindex
+{
+        margin: 10px;
+        white-space: nowrap;
+        margin-left: 3%;
+        margin-right: 3%;
+        width: 94%;
+        border: 0;
+        border-spacing: 0;
+        padding: 0;
+}
+
+div.ingroups
+{
+	font-size: 8pt;
+	width: 50%;
+	text-align: left;
+}
+
+div.ingroups a
+{
+	white-space: nowrap;
+}
+
+div.header
+{
+        background-image: var(--header-gradient-image);
+        background-repeat:repeat-x;
+	background-color: var(--header-background-color);
+	margin:  0px;
+	border-bottom: 1px solid var(--header-separator-color);
+}
+
+div.headertitle
+{
+	padding: 5px 5px 5px 10px;
+}
+
+.PageDocRTL-title div.headertitle {
+  text-align: right;
+  direction: rtl;
+}
+
+dl {
+        padding: 0 0 0 0;
+}
+
+/*
+
+dl.section {
+	margin-left: 0px;
+	padding-left: 0px;
+}
+
+dl.note {
+  margin-left: -7px;
+  padding-left: 3px;
+  border-left: 4px solid;
+  border-color: #D0C000;
+}
+
+dl.warning, dl.attention {
+  margin-left: -7px;
+  padding-left: 3px;
+  border-left: 4px solid;
+  border-color: #FF0000;
+}
+
+dl.pre, dl.post, dl.invariant {
+  margin-left: -7px;
+  padding-left: 3px;
+  border-left: 4px solid;
+  border-color: #00D000;
+}
+
+dl.deprecated {
+  margin-left: -7px;
+  padding-left: 3px;
+  border-left: 4px solid;
+  border-color: #505050;
+}
+
+dl.todo {
+  margin-left: -7px;
+  padding-left: 3px;
+  border-left: 4px solid;
+  border-color: #00C0E0;
+}
+
+dl.test {
+  margin-left: -7px;
+  padding-left: 3px;
+  border-left: 4px solid;
+  border-color: #3030E0;
+}
+
+dl.bug {
+  margin-left: -7px;
+  padding-left: 3px;
+  border-left: 4px solid;
+  border-color: #C08050;
+}
+
+*/
+
+dl.bug dt a, dl.deprecated dt a, dl.todo dt a, dl.test a {
+    font-weight: bold !important;
+}
+
+dl.warning, dl.attention, dl.note, dl.deprecated, dl.bug,
+dl.invariant, dl.pre, dl.post, dl.todo, dl.test, dl.remark {
+    padding: 10px;
+    margin: 10px 0px;
+    overflow: hidden;
+    margin-left: 0;
+    border-radius: 4px;
+}
+
+dl.section dd {
+    margin-bottom: 2px;
+}
+
+dl.warning, dl.attention {
+    background: var(--warning-color-bg);
+    border-left: 8px solid var(--warning-color-hl);
+    color: var(--warning-color-text);
+}
+
+dl.warning dt, dl.attention dt {
+    color: var(--warning-color-hl);
+}
+
+dl.note, dl.remark {
+    background: var(--note-color-bg);
+    border-left: 8px solid var(--note-color-hl);
+    color: var(--note-color-text);
+}
+
+dl.note dt, dl.remark dt {
+    color: var(--note-color-hl);
+}
+
+dl.todo {
+    background: var(--todo-color-bg);
+    border-left: 8px solid var(--todo-color-hl);
+    color: var(--todo-color-text);
+}
+
+dl.todo dt {
+    color: var(--todo-color-hl);
+}
+
+dl.test {
+    background: var(--test-color-bg);
+    border-left: 8px solid var(--test-color-hl);
+    color: var(--test-color-text);
+}
+
+dl.test dt {
+    color: var(--test-color-hl);
+}
+
+dl.bug dt a {
+    color: var(--bug-color-hl) !important;
+}
+
+dl.bug {
+    background: var(--bug-color-bg);
+    border-left: 8px solid var(--bug-color-hl);
+    color: var(--bug-color-text);
+}
+
+dl.bug dt a {
+    color: var(--bug-color-hl) !important;
+}
+
+dl.deprecated {
+    background: var(--deprecated-color-bg);
+    border-left: 8px solid var(--deprecated-color-hl);
+    color: var(--deprecated-color-text);
+}
+
+dl.deprecated dt a {
+    color: var(--deprecated-color-hl) !important;
+}
+
+dl.section dd, dl.bug dd, dl.deprecated dd, dl.todo dd, dl.test dd {
+    margin-inline-start: 0px;
+}
+
+dl.invariant, dl.pre, dl.post {
+    background: var(--invariant-color-bg);
+    border-left: 8px solid var(--invariant-color-hl);
+    color: var(--invariant-color-text);
+}
+
+dl.invariant dt, dl.pre dt, dl.post dt {
+    color: var(--invariant-color-hl);
+}
+
+
+#projectrow
+{
+	height: 56px;
+}
+
+#projectlogo
+{
+	text-align: center;
+	vertical-align: bottom;
+	border-collapse: separate;
+}
+
+#projectlogo img
+{
+	border: 0px none;
+}
+
+#projectalign
+{
+        vertical-align: middle;
+        padding-left: 0.5em;
+}
+
+#projectname
+{
+	font-size: 200%;
+	font-family: var(--font-family-title);
+	margin: 0px;
+	padding: 2px 0px;
+}
+
+#projectbrief
+{
+	font-size: 90%;
+        font-family: var(--font-family-title);
+	margin: 0px;
+	padding: 0px;
+}
+
+#projectnumber
+{
+	font-size: 50%;
+	font-family: 50% var(--font-family-title);
+	margin: 0px;
+	padding: 0px;
+}
+
+#titlearea
+{
+	padding: 0px;
+	margin: 0px;
+	width: 100%;
+	border-bottom: 1px solid var(--title-separator-color);
+	background-color: var(--title-background-color);
+}
+
+.image
+{
+        text-align: center;
+}
+
+.dotgraph
+{
+        text-align: center;
+}
+
+.mscgraph
+{
+        text-align: center;
+}
+
+.plantumlgraph
+{
+        text-align: center;
+}
+
+.diagraph
+{
+        text-align: center;
+}
+
+.caption
+{
+	font-weight: bold;
+}
+
+dl.citelist {
+        margin-bottom:50px;
+}
+
+dl.citelist dt {
+        color:var(--citation-label-color);
+        float:left;
+        font-weight:bold;
+        margin-right:10px;
+        padding:5px;
+        text-align:right;
+        width:52px;
+}
+
+dl.citelist dd {
+        margin:2px 0 2px 72px;
+        padding:5px 0;
+}
+
+div.toc {
+        padding: 14px 25px;
+        background-color: var(--toc-background-color);
+        border: 1px solid var(--toc-border-color);
+        border-radius: 7px 7px 7px 7px;
+        float: right;
+        height: auto;
+        margin: 0 8px 10px 10px;
+        width: 200px;
+}
+
+div.toc li {
+        background: var(--toc-down-arrow-image) no-repeat scroll 0 5px transparent;
+        font: 10px/1.2 var(--font-family-toc);
+        margin-top: 5px;
+        padding-left: 10px;
+        padding-top: 2px;
+}
+
+div.toc h3 {
+        font: bold 12px/1.2 var(--font-family-toc);
+	color: var(--toc-header-color);
+        border-bottom: 0 none;
+        margin: 0;
+}
+
+div.toc ul {
+        list-style: none outside none;
+        border: medium none;
+        padding: 0px;
+}
+
+div.toc li.level1 {
+        margin-left: 0px;
+}
+
+div.toc li.level2 {
+        margin-left: 15px;
+}
+
+div.toc li.level3 {
+        margin-left: 15px;
+}
+
+div.toc li.level4 {
+        margin-left: 15px;
+}
+
+span.emoji {
+        /* font family used at the site: https://unicode.org/emoji/charts/full-emoji-list.html
+         * font-family: "Noto Color Emoji", "Apple Color Emoji", "Segoe UI Emoji", Times, Symbola, Aegyptus, Code2000, Code2001, Code2002, Musica, serif, LastResort;
+         */
+}
+
+span.obfuscator {
+  display: none;
+}
+
+.inherit_header {
+        font-weight: bold;
+        color: var(--inherit-header-color);
+        cursor: pointer;
+	-webkit-touch-callout: none;
+	-webkit-user-select: none;
+	-khtml-user-select: none;
+	-moz-user-select: none;
+	-ms-user-select: none;
+	user-select: none;
+}
+
+.inherit_header td {
+        padding: 6px 0px 2px 5px;
+}
+
+.inherit {
+        display: none;
+}
+
+tr.heading h2 {
+        margin-top: 12px;
+        margin-bottom: 4px;
+}
+
+/* tooltip related style info */
+
+.ttc {
+        position: absolute;
+        display: none;
+}
+
+#powerTip {
+	cursor: default;
+	/*white-space: nowrap;*/
+        color: var(--tooltip-foreground-color);
+	background-color: var(--tooltip-background-color);
+	border: 1px solid var(--tooltip-border-color);
+	border-radius: 4px 4px 4px 4px;
+	box-shadow: var(--tooltip-shadow);
+	display: none;
+	font-size: smaller;
+	max-width: 80%;
+	opacity: 0.9;
+	padding: 1ex 1em 1em;
+	position: absolute;
+	z-index: 2147483647;
+}
+
+#powerTip div.ttdoc {
+        color: var(--tooltip-doc-color);
+	font-style: italic;
+}
+
+#powerTip div.ttname a {
+        font-weight: bold;
+}
+
+#powerTip a {
+	color: var(--tooltip-link-color);
+}
+
+#powerTip div.ttname {
+        font-weight: bold;
+}
+
+#powerTip div.ttdeci {
+        color: var(--tooltip-declaration-color);
+}
+
+#powerTip div {
+        margin: 0px;
+        padding: 0px;
+        font-size: 12px;
+       	font-family: var(--font-family-tooltip);
+	line-height: 16px;
+}
+
+#powerTip:before, #powerTip:after {
+	content: "";
+	position: absolute;
+	margin: 0px;
+}
+
+#powerTip.n:after,  #powerTip.n:before,
+#powerTip.s:after,  #powerTip.s:before,
+#powerTip.w:after,  #powerTip.w:before,
+#powerTip.e:after,  #powerTip.e:before,
+#powerTip.ne:after, #powerTip.ne:before,
+#powerTip.se:after, #powerTip.se:before,
+#powerTip.nw:after, #powerTip.nw:before,
+#powerTip.sw:after, #powerTip.sw:before {
+	border: solid transparent;
+	content: " ";
+	height: 0;
+	width: 0;
+	position: absolute;
+}
+
+#powerTip.n:after,  #powerTip.s:after,
+#powerTip.w:after,  #powerTip.e:after,
+#powerTip.nw:after, #powerTip.ne:after,
+#powerTip.sw:after, #powerTip.se:after {
+	border-color: rgba(255, 255, 255, 0);
+}
+
+#powerTip.n:before,  #powerTip.s:before,
+#powerTip.w:before,  #powerTip.e:before,
+#powerTip.nw:before, #powerTip.ne:before,
+#powerTip.sw:before, #powerTip.se:before {
+	border-color: rgba(128, 128, 128, 0);
+}
+
+#powerTip.n:after,  #powerTip.n:before,
+#powerTip.ne:after, #powerTip.ne:before,
+#powerTip.nw:after, #powerTip.nw:before {
+	top: 100%;
+}
+
+#powerTip.n:after, #powerTip.ne:after, #powerTip.nw:after {
+	border-top-color: var(--tooltip-background-color);
+	border-width: 10px;
+	margin: 0px -10px;
+}
+#powerTip.n:before, #powerTip.ne:before, #powerTip.nw:before {
+	border-top-color: var(--tooltip-border-color);
+	border-width: 11px;
+	margin: 0px -11px;
+}
+#powerTip.n:after, #powerTip.n:before {
+	left: 50%;
+}
+
+#powerTip.nw:after, #powerTip.nw:before {
+	right: 14px;
+}
+
+#powerTip.ne:after, #powerTip.ne:before {
+	left: 14px;
+}
+
+#powerTip.s:after,  #powerTip.s:before,
+#powerTip.se:after, #powerTip.se:before,
+#powerTip.sw:after, #powerTip.sw:before {
+	bottom: 100%;
+}
+
+#powerTip.s:after, #powerTip.se:after, #powerTip.sw:after {
+	border-bottom-color: var(--tooltip-background-color);
+	border-width: 10px;
+	margin: 0px -10px;
+}
+
+#powerTip.s:before, #powerTip.se:before, #powerTip.sw:before {
+	border-bottom-color: var(--tooltip-border-color);
+	border-width: 11px;
+	margin: 0px -11px;
+}
+
+#powerTip.s:after, #powerTip.s:before {
+	left: 50%;
+}
+
+#powerTip.sw:after, #powerTip.sw:before {
+	right: 14px;
+}
+
+#powerTip.se:after, #powerTip.se:before {
+	left: 14px;
+}
+
+#powerTip.e:after, #powerTip.e:before {
+	left: 100%;
+}
+#powerTip.e:after {
+	border-left-color: var(--tooltip-border-color);
+	border-width: 10px;
+	top: 50%;
+	margin-top: -10px;
+}
+#powerTip.e:before {
+	border-left-color: var(--tooltip-border-color);
+	border-width: 11px;
+	top: 50%;
+	margin-top: -11px;
+}
+
+#powerTip.w:after, #powerTip.w:before {
+	right: 100%;
+}
+#powerTip.w:after {
+	border-right-color: var(--tooltip-border-color);
+	border-width: 10px;
+	top: 50%;
+	margin-top: -10px;
+}
+#powerTip.w:before {
+	border-right-color: var(--tooltip-border-color);
+	border-width: 11px;
+	top: 50%;
+	margin-top: -11px;
+}
+
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+  #side-nav { display: none; }
+  #nav-path { display: none; }
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+  #doc-content
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+}
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+}
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+}
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+}
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+}
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+}
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+
+u {
+	text-decoration: underline;
+}
+
+details>summary {
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+}
+
+details > summary::-webkit-details-marker {
+    display: none;
+}
+
+details>summary::before {
+    content: "\25ba";
+    padding-right:4px;
+    font-size: 80%;
+}
+
+details[open]>summary::before {
+    content: "\25bc";
+    padding-right:4px;
+    font-size: 80%;
+}
+
+body {
+    scrollbar-color: var(--scrollbar-thumb-color) var(--scrollbar-background-color);
+}
+
+::-webkit-scrollbar {
+        background-color: var(--scrollbar-background-color);
+        height: 12px;
+        width: 12px;
+}
+::-webkit-scrollbar-thumb {
+        border-radius: 6px;
+        box-shadow: inset 0 0 12px 12px var(--scrollbar-thumb-color);
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+}
+::-webkit-scrollbar-corner {
+        background-color: var(--scrollbar-background-color);
+}
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diff --git a/doxygen.svg b/doxygen.svg
new file mode 100644
index 000000000..79a763540
--- /dev/null
+++ b/doxygen.svg
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+ Permission is hereby granted, free of charge, to any person obtaining a copy of this software
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+ including without limitation the rights to use, copy, modify, merge, publish, distribute,
+ sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is
+ furnished to do so, subject to the following conditions:
+
+ The above copyright notice and this permission notice shall be included in all copies or
+ substantial portions of the Software.
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+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING
+ BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+ NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,
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+<a href="#nested-classes">Classes</a> &#124;
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+  <div class="headertitle"><div class="title">eigenSolver.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="operator_8h_source.html">operator.h</a>&quot;</code><br />
+</div>
+<p><a href="eigen_solver_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
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+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Base class for non-linear algebraic solver.  <a href="classdftfe_1_1eigen_solver_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+  <div class="headertitle"><div class="title">eigenSolver.h</div></div>
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+<a href="eigen_solver_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
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+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
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+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef eigenSolver_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define eigenSolver_h</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="operator_8h.html">operator.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * @brief Base class for non-linear algebraic solver.</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @author Phani Motamarri</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span> </div>
+<div class="foldopen" id="foldopen00033" data-start="{" data-end="};">
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"><a class="line" href="classdftfe_1_1eigen_solver_class.html">   33</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1eigen_solver_class.html">eigenSolverClass</a></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">public</span>:</div>
+<div class="foldopen" id="foldopen00036" data-start="{" data-end="};">
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700">   36</a></span>    <span class="keyword">enum class</span> <a class="code hl_enumeration" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700">ReturnValueType</a></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>    {</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      <a class="code hl_enumvalue" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700ad0749aaba8b833466dfcbb0428e4f89c">SUCCESS</a> = 0,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      <a class="code hl_enumvalue" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700a36fc6065a3e970bc3e6b2e59da52bf2a">FAILURE</a>,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>      <a class="code hl_enumvalue" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700a166fdb12611b864605b50bcb6ef3c185">MAX_ITER_REACHED</a></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    };</div>
+</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @brief Destructor.</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1eigen_solver_class.html#a2cfd349bac52c217c964afd00410ca9a">   48</a></span>    <span class="keyword">virtual</span> <a class="code hl_function" href="classdftfe_1_1eigen_solver_class.html#a2cfd349bac52c217c964afd00410ca9a">~eigenSolverClass</a>() = 0;</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment"></span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * @brief Solve eigen problem.</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @return Return value indicating success or failure.</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classdftfe_1_1eigen_solver_class.html#acca612f89cfdedc15809d8e496592b9a">   57</a></span>    <a class="code hl_function" href="classdftfe_1_1eigen_solver_class.html#acca612f89cfdedc15809d8e496592b9a">solve</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>          std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenVectors</a>,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>          std::vector&lt;double&gt; &amp;                              eigenValues,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>          std::vector&lt;double&gt; &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residuals</a>) = 0;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>  <span class="keyword">protected</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="classdftfe_1_1eigen_solver_class.html#add942b58e705efcd44067ca8ae932d40">   67</a></span>    <a class="code hl_function" href="classdftfe_1_1eigen_solver_class.html#add942b58e705efcd44067ca8ae932d40">eigenSolverClass</a>();</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>  };</div>
+</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="preprocessor">#endif </span><span class="comment">// dft_eigenSolver_h</span></div>
+<div class="ttc" id="aclassdftfe_1_1eigen_solver_class_html"><div class="ttname"><a href="classdftfe_1_1eigen_solver_class.html">dftfe::eigenSolverClass</a></div><div class="ttdoc">Base class for non-linear algebraic solver.</div><div class="ttdef"><b>Definition</b> eigenSolver.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1eigen_solver_class_html_a2cfd349bac52c217c964afd00410ca9a"><div class="ttname"><a href="classdftfe_1_1eigen_solver_class.html#a2cfd349bac52c217c964afd00410ca9a">dftfe::eigenSolverClass::~eigenSolverClass</a></div><div class="ttdeci">virtual ~eigenSolverClass()=0</div><div class="ttdoc">Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1eigen_solver_class_html_a9c442ebbb90a179cba7e4889d7fdd700"><div class="ttname"><a href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700">dftfe::eigenSolverClass::ReturnValueType</a></div><div class="ttdeci">ReturnValueType</div><div class="ttdef"><b>Definition</b> eigenSolver.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1eigen_solver_class_html_a9c442ebbb90a179cba7e4889d7fdd700a166fdb12611b864605b50bcb6ef3c185"><div class="ttname"><a href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700a166fdb12611b864605b50bcb6ef3c185">dftfe::eigenSolverClass::ReturnValueType::MAX_ITER_REACHED</a></div><div class="ttdeci">@ MAX_ITER_REACHED</div></div>
+<div class="ttc" id="aclassdftfe_1_1eigen_solver_class_html_a9c442ebbb90a179cba7e4889d7fdd700a36fc6065a3e970bc3e6b2e59da52bf2a"><div class="ttname"><a href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700a36fc6065a3e970bc3e6b2e59da52bf2a">dftfe::eigenSolverClass::ReturnValueType::FAILURE</a></div><div class="ttdeci">@ FAILURE</div></div>
+<div class="ttc" id="aclassdftfe_1_1eigen_solver_class_html_a9c442ebbb90a179cba7e4889d7fdd700ad0749aaba8b833466dfcbb0428e4f89c"><div class="ttname"><a href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700ad0749aaba8b833466dfcbb0428e4f89c">dftfe::eigenSolverClass::ReturnValueType::SUCCESS</a></div><div class="ttdeci">@ SUCCESS</div></div>
+<div class="ttc" id="aclassdftfe_1_1eigen_solver_class_html_acca612f89cfdedc15809d8e496592b9a"><div class="ttname"><a href="classdftfe_1_1eigen_solver_class.html#acca612f89cfdedc15809d8e496592b9a">dftfe::eigenSolverClass::solve</a></div><div class="ttdeci">virtual void solve(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;eigenVectors, std::vector&lt; double &gt; &amp;eigenValues, std::vector&lt; double &gt; &amp;residuals)=0</div><div class="ttdoc">Solve eigen problem.</div></div>
+<div class="ttc" id="aclassdftfe_1_1eigen_solver_class_html_add942b58e705efcd44067ca8ae932d40"><div class="ttname"><a href="classdftfe_1_1eigen_solver_class.html#add942b58e705efcd44067ca8ae932d40">dftfe::eigenSolverClass::eigenSolverClass</a></div><div class="ttdeci">eigenSolverClass()</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="aoperator_8h_html"><div class="ttname"><a href="operator_8h.html">operator.h</a></div></div>
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">elpaScalaManager.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="process__grid_8h_source.html">process_grid.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;elpa/elpa.h&gt;</code><br />
+</div>
+<p><a href="elpa_scala_manager_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Manager class for ELPA and ScaLAPACK.  <a href="classdftfe_1_1elpa_scala_manager.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+<a href="elpa_scala_manager_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">//</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">// -------------------------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">//</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">//</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">//</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">//</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">// --------------------------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">//</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">// @author Sambit Das</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment">//</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef elpaScalaManager_h</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define elpaScalaManager_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="process__grid_8h.html">process_grid.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;elpa/elpa.h&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   * @brief Manager class for ELPA and ScaLAPACK</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00037" data-start="{" data-end="};">
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html">   37</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="comment">// methods</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a8f5ddee28fdf6d685d3789bd54f51da2">getScalapackBlockSize</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    std::shared_ptr&lt;const dftfe::ProcessGrid&gt;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a03ef49385d301a5ca4080137f318f38c">getProcessGridDftfeScalaWrapper</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a8e659cb2f7aab167c168269aadd9c25c">   50</a></span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a8e659cb2f7aab167c168269aadd9c25c">processGridELPASetup</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">na</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>                         <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nev</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a7b4b6d4a97b0a608d8ba2c5534b6b371">   54</a></span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a7b4b6d4a97b0a608d8ba2c5534b6b371">elpaDeallocateHandles</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#abfb7e48e8d49f605b12a05ad961da8f5">getElpaHandle</a>();</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#aa2100b8b390adb1a69ad77cd483767f3">getElpaHandlePartialEigenVec</a>();</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_autotune_t</a> &amp;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a4f33402d6657c3fafce8ca660b0f63f5">getElpaAutoTuneHandle</a>();</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span> </div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment"></span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * @brief Get relevant mpi communicator</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * @return mpi communicator</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a9fc7ce986a761710aebd003aaf0e3715">   72</a></span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a9fc7ce986a761710aebd003aaf0e3715">getMPICommunicator</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span> </div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment"></span> </div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a2ca0b6089b3f59a2d0e42f918e7ce9b2">   78</a></span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a2ca0b6089b3f59a2d0e42f918e7ce9b2">elpaScalaManager</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_replica</a>);</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment"></span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * @brief Destructor.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#af581fa155fe65e25a5c2949a48fbf30f">   83</a></span>    <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#af581fa155fe65e25a5c2949a48fbf30f">~elpaScalaManager</a>();</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="comment">// mpi communicator</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a9cc7b6cbe08105d7b55e08e9ae2f54f4">   88</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#a9cc7b6cbe08105d7b55e08e9ae2f54f4">d_mpi_communicator</a>;</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment"></span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">    /// ELPA handle</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a3b9c25fbce1c79e0f9574b280d73b370">   91</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#a3b9c25fbce1c79e0f9574b280d73b370">d_elpaHandle</a>;</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment"></span> </div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">    /// ELPA handle for partial eigenvectors of full proj ham</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a6468feddead89df77bd7488cbf459d22">   94</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#a6468feddead89df77bd7488cbf459d22">d_elpaHandlePartialEigenVec</a>;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment"></span> </div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">    /// ELPA autotune handle</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#aa9869e548886c095212f38a6018220eb">   97</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_autotune_t</a> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#aa9869e548886c095212f38a6018220eb">d_elpaAutoTuneHandle</a>;</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment"></span> </div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">    /// processGrid mpi communicator</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#afc28d83833b89cac1471761b05e1eae5">  100</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#afc28d83833b89cac1471761b05e1eae5">d_processGridCommunicatorActive</a>;</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a8c499af7fcbffeb5e483447fe27efc87">  102</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#a8c499af7fcbffeb5e483447fe27efc87">d_processGridCommunicatorActivePartial</a>;</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment"></span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">    /// ScaLAPACK distributed format block size</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a96b89758861ee97c9bbf6afbd7b04188">  106</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#a96b89758861ee97c9bbf6afbd7b04188">d_scalapackBlockSize</a>;</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span> </div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#ae29d540cb029b0f916cc832505f8e874">  108</a></span>    std::shared_ptr&lt;const dftfe::ProcessGrid&gt; <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#ae29d540cb029b0f916cc832505f8e874">d_processGridDftfeWrapper</a>;</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>  };</div>
+</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span> </div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>  <span class="comment">/*--------------------- Inline functions --------------------------------*/</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span> </div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="preprocessor">#ifndef DOXYGEN</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>  <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00115" data-start="{" data-end="}">
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a8f5ddee28fdf6d685d3789bd54f51da2">  115</a></span>  <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a8f5ddee28fdf6d685d3789bd54f51da2">elpaScalaManager::getScalapackBlockSize</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#a96b89758861ee97c9bbf6afbd7b04188">d_scalapackBlockSize</a>;</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>  }</div>
+</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>  <span class="keyword">inline</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt;</div>
+<div class="foldopen" id="foldopen00121" data-start="{" data-end="}">
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a03ef49385d301a5ca4080137f318f38c">  121</a></span>  <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a03ef49385d301a5ca4080137f318f38c">elpaScalaManager::getProcessGridDftfeScalaWrapper</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#ae29d540cb029b0f916cc832505f8e874">d_processGridDftfeWrapper</a>;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>  }</div>
+</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span> </div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>  <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp;</div>
+<div class="foldopen" id="foldopen00127" data-start="{" data-end="}">
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#abfb7e48e8d49f605b12a05ad961da8f5">  127</a></span>  <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#abfb7e48e8d49f605b12a05ad961da8f5">elpaScalaManager::getElpaHandle</a>()</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>  {</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#a3b9c25fbce1c79e0f9574b280d73b370">d_elpaHandle</a>;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>  }</div>
+</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>  <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp;</div>
+<div class="foldopen" id="foldopen00133" data-start="{" data-end="}">
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#aa2100b8b390adb1a69ad77cd483767f3">  133</a></span>  <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#aa2100b8b390adb1a69ad77cd483767f3">elpaScalaManager::getElpaHandlePartialEigenVec</a>()</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>  {</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#a6468feddead89df77bd7488cbf459d22">d_elpaHandlePartialEigenVec</a>;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>  }</div>
+</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span> </div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span> </div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>  <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_autotune_t</a> &amp;</div>
+<div class="foldopen" id="foldopen00140" data-start="{" data-end="}">
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"><a class="line" href="classdftfe_1_1elpa_scala_manager.html#a4f33402d6657c3fafce8ca660b0f63f5">  140</a></span>  <a class="code hl_function" href="classdftfe_1_1elpa_scala_manager.html#a4f33402d6657c3fafce8ca660b0f63f5">elpaScalaManager::getElpaAutoTuneHandle</a>()</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>  {</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1elpa_scala_manager.html#aa9869e548886c095212f38a6018220eb">d_elpaAutoTuneHandle</a>;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>  }</div>
+</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="preprocessor">#endif </span><span class="comment">// ifndef DOXYGEN</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span> </div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></div><div class="ttdoc">Manager class for ELPA and ScaLAPACK.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a03ef49385d301a5ca4080137f318f38c"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a03ef49385d301a5ca4080137f318f38c">dftfe::elpaScalaManager::getProcessGridDftfeScalaWrapper</a></div><div class="ttdeci">std::shared_ptr&lt; const dftfe::ProcessGrid &gt; getProcessGridDftfeScalaWrapper() const</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:121</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a2ca0b6089b3f59a2d0e42f918e7ce9b2"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a2ca0b6089b3f59a2d0e42f918e7ce9b2">dftfe::elpaScalaManager::elpaScalaManager</a></div><div class="ttdeci">elpaScalaManager(const MPI_Comm &amp;mpi_comm_replica)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a3b9c25fbce1c79e0f9574b280d73b370"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a3b9c25fbce1c79e0f9574b280d73b370">dftfe::elpaScalaManager::d_elpaHandle</a></div><div class="ttdeci">elpa_t d_elpaHandle</div><div class="ttdoc">ELPA handle.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:91</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a4f33402d6657c3fafce8ca660b0f63f5"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a4f33402d6657c3fafce8ca660b0f63f5">dftfe::elpaScalaManager::getElpaAutoTuneHandle</a></div><div class="ttdeci">elpa_autotune_t &amp; getElpaAutoTuneHandle()</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:140</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a6468feddead89df77bd7488cbf459d22"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a6468feddead89df77bd7488cbf459d22">dftfe::elpaScalaManager::d_elpaHandlePartialEigenVec</a></div><div class="ttdeci">elpa_t d_elpaHandlePartialEigenVec</div><div class="ttdoc">ELPA handle for partial eigenvectors of full proj ham.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:94</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a7b4b6d4a97b0a608d8ba2c5534b6b371"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a7b4b6d4a97b0a608d8ba2c5534b6b371">dftfe::elpaScalaManager::elpaDeallocateHandles</a></div><div class="ttdeci">void elpaDeallocateHandles(const dftParameters &amp;dftParams)</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a8c499af7fcbffeb5e483447fe27efc87"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a8c499af7fcbffeb5e483447fe27efc87">dftfe::elpaScalaManager::d_processGridCommunicatorActivePartial</a></div><div class="ttdeci">MPI_Comm d_processGridCommunicatorActivePartial</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:102</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a8e659cb2f7aab167c168269aadd9c25c"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a8e659cb2f7aab167c168269aadd9c25c">dftfe::elpaScalaManager::processGridELPASetup</a></div><div class="ttdeci">void processGridELPASetup(const unsigned int na, const unsigned int nev, const dftParameters &amp;dftParams)</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a8f5ddee28fdf6d685d3789bd54f51da2"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a8f5ddee28fdf6d685d3789bd54f51da2">dftfe::elpaScalaManager::getScalapackBlockSize</a></div><div class="ttdeci">unsigned int getScalapackBlockSize() const</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:115</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a96b89758861ee97c9bbf6afbd7b04188"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a96b89758861ee97c9bbf6afbd7b04188">dftfe::elpaScalaManager::d_scalapackBlockSize</a></div><div class="ttdeci">unsigned int d_scalapackBlockSize</div><div class="ttdoc">ScaLAPACK distributed format block size.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:106</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a9cc7b6cbe08105d7b55e08e9ae2f54f4"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a9cc7b6cbe08105d7b55e08e9ae2f54f4">dftfe::elpaScalaManager::d_mpi_communicator</a></div><div class="ttdeci">MPI_Comm d_mpi_communicator</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:88</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_a9fc7ce986a761710aebd003aaf0e3715"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#a9fc7ce986a761710aebd003aaf0e3715">dftfe::elpaScalaManager::getMPICommunicator</a></div><div class="ttdeci">const MPI_Comm &amp; getMPICommunicator() const</div><div class="ttdoc">Get relevant mpi communicator.</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_aa2100b8b390adb1a69ad77cd483767f3"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#aa2100b8b390adb1a69ad77cd483767f3">dftfe::elpaScalaManager::getElpaHandlePartialEigenVec</a></div><div class="ttdeci">elpa_t &amp; getElpaHandlePartialEigenVec()</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:133</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_aa9869e548886c095212f38a6018220eb"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#aa9869e548886c095212f38a6018220eb">dftfe::elpaScalaManager::d_elpaAutoTuneHandle</a></div><div class="ttdeci">elpa_autotune_t d_elpaAutoTuneHandle</div><div class="ttdoc">ELPA autotune handle.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:97</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_abfb7e48e8d49f605b12a05ad961da8f5"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#abfb7e48e8d49f605b12a05ad961da8f5">dftfe::elpaScalaManager::getElpaHandle</a></div><div class="ttdeci">elpa_t &amp; getElpaHandle()</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_ae29d540cb029b0f916cc832505f8e874"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#ae29d540cb029b0f916cc832505f8e874">dftfe::elpaScalaManager::d_processGridDftfeWrapper</a></div><div class="ttdeci">std::shared_ptr&lt; const dftfe::ProcessGrid &gt; d_processGridDftfeWrapper</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:108</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_af581fa155fe65e25a5c2949a48fbf30f"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#af581fa155fe65e25a5c2949a48fbf30f">dftfe::elpaScalaManager::~elpaScalaManager</a></div><div class="ttdeci">~elpaScalaManager()</div><div class="ttdoc">Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html_afc28d83833b89cac1471761b05e1eae5"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html#afc28d83833b89cac1471761b05e1eae5">dftfe::elpaScalaManager::d_processGridCommunicatorActive</a></div><div class="ttdeci">MPI_Comm d_processGridCommunicatorActive</div><div class="ttdoc">processGrid mpi communicator</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:100</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="aprocess__grid_8h_html"><div class="ttname"><a href="process__grid_8h.html">process_grid.h</a></div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dftd_8h_source.html">dftd.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="exc_manager_8h_source.html">excManager.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&gt;</code><br />
+</div>
+<p><a href="energy_calculator_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Calculates the ksdft problem total energy and its components.  <a href="classdftfe_1_1energy_calculator.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+</div><!--header-->
+<div class="contents">
+<a href="energy_calculator_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &lt;<a class="code" href="dftd_8h.html">dftd.h</a>&gt;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &lt;<a class="code" href="exc_manager_8h.html">excManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#ifndef energyCalculator_H_</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#  define energyCalculator_H_</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @brief Calculates the ksdft problem total energy and its components</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   * @author Sambit Das, Shiva Rudraraju, Phani Motamarri, Krishnendu Ghosh</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00033" data-start="{" data-end="};">
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html">   33</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1energy_calculator.html">energyCalculator</a></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     * @brief Constructor</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * @param mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     * @param mpi_comm_domain mpi communicator of domain decomposition</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @param interpool_comm mpi interpool communicator over k points</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     * @param interBandGroupComm mpi interpool communicator over band groups</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#ac44a9e03a54412aebb79fbab5582879e">   44</a></span>    <a class="code hl_function" href="classdftfe_1_1energy_calculator.html#ac44a9e03a54412aebb79fbab5582879e">energyCalculator</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">interpool_comm</a>,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_variable" href="classdftfe_1_1energy_calculator.html#a0243ca08b6409435a60660953ddda4a2">interBandGroupComm</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment"></span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     * Computes total energy of the ksdft problem in the current state and also</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * prints the individual components of the energy</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @param dofHandlerElectrostatic p refined DoFHandler object used for re-computing</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * the electrostatic fields using the ground state electron density. If</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * electrostatics is not recomputed on p refined mesh, use</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * dofHandlerElectronic for this argument.</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     * @param dofHandlerElectronic DoFHandler object on which the electrostatics for the</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     * eigen solve are computed.</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * @param quadratureElectrostatic qudarature object for dofHandlerElectrostatic.</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * @param quadratureElectronic qudarature object for dofHandlerElectronic.</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * @param eigenValues eigenValues for each k point.</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * @param kPointWeights</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * @param fermiEnergy</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @param funcX exchange functional object.</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     * @param funcC correlation functional object.</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * @param phiTotRhoIn nodal vector field of total electrostatic potential using input</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * electron density to an eigensolve. This vector field is based on</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * dofHandlerElectronic.</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * @param phiTotRhoOut nodal vector field of total electrostatic potential using output</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * electron density to an eigensolve. This vector field is based on</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * dofHandlerElectrostatic.</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * @param rhoInValues cell quadrature data of input electron density to an eigensolve. This</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     * data must correspond to quadratureElectronic.</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * @param rhoOutValues cell quadrature data of output electron density of an eigensolve. This</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     * data must correspond to quadratureElectronic.</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     * @param rhoOutValuesElectrostatic cell quadrature data of output electron density of an eigensolve</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     * evaluated on a p refined mesh. This data corresponds to</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     * quadratureElectrostatic.</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     * @param gradRhoInValues cell quadrature data of input gradient electron density</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * to an eigensolve. This data must correspond to quadratureElectronic.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     * @param gradRhoOutValues cell quadrature data of output gradient electron density</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     * of an eigensolve. This data must correspond to quadratureElectronic.</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     * @param localVselfs peak vselfs of local atoms in each vself bin</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     * @param atomElectrostaticNodeIdToChargeMap map between locally processor atom global node ids</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     * of dofHandlerElectrostatic to atom charge value.</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     * @param numberGlobalAtoms</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * @param lowerBoundKindex global k index of lower bound of the local k point set in the current pool</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     * @param if scf is converged</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * @param print</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * @return total energy</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#ad280192d061adcaff751e50959b2cc0f">   95</a></span>    <a class="code hl_function" href="classdftfe_1_1energy_calculator.html#ad280192d061adcaff751e50959b2cc0f">computeEnergy</a>(</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>        <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataTypes::number</a>,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>                                        <span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;&gt;</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>        &amp;                                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtrElectro</a>,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureID</a>,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureIDElectro</a>,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureIDElectro</a>,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIDElectro</a>,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;eigenValues,</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>,</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>                            fermiEnergy,</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>                            fermiEnergyUp,</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>                            fermiEnergyDown,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">shared_ptr</a>&lt;<a class="code hl_class" href="classdftfe_1_1exc_manager.html">excManager</a>&gt;       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">excManagerPtr</a>,</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a> &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dispersionCorr</a>,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoInValues</a>,</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>        &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutValues</a>,</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOut</a>,</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityInValues</a>,</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityOutValues</a>,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityInValues</a>,</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityOutValues</a>,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>        &amp;                                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedbValues</a>,</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>        &amp;                                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedbNonTrivialAtomIds</a>,</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localVselfs</a>,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoLocValues</a>,</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::types::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">global_dof_index</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>        &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomElectrostaticNodeIdToChargeMap</a>,</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberGlobalAtoms</a>,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> lowerBoundKindex,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> scfConverged,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">print</a>,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         smearedNuclearCharges = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>);</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span> </div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#a4cdda59d285916318065c10827cedf46">  152</a></span>    <a class="code hl_function" href="classdftfe_1_1energy_calculator.html#a4cdda59d285916318065c10827cedf46">computeXCEnergyTermsSpinPolarized</a>(</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>        <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataTypes::number</a>,</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>                                        <span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;&gt;</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>        &amp;                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureId</a>,</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>      <span class="keyword">const</span> std::shared_ptr&lt;excManager&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">excManagerPtr</a>,</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityInValues</a>,</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityOutValues</a>,</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityInValues</a>,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>        &amp;                                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityOutValues</a>,</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>      <span class="keywordtype">double</span> &amp;                                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">exchangeEnergy</a>,</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>      <span class="keywordtype">double</span> &amp;                                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">correlationEnergy</a>,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>      <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">excCorrPotentialTimesRho</a>);</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span> </div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#afd64fdb6845dc5c9c4e5e41264cc1314">  179</a></span>    <a class="code hl_function" href="classdftfe_1_1energy_calculator.html#afd64fdb6845dc5c9c4e5e41264cc1314">computeXCEnergyTerms</a>(</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>        <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataTypes::number</a>,</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>                                        <span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;&gt;</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>        &amp;                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureId</a>,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>      <span class="keyword">const</span> std::shared_ptr&lt;excManager&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">excManagerPtr</a>,</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityInValues</a>,</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityOutValues</a>,</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityInValues</a>,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>        &amp;                                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradDensityOutValues</a>,</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>      <span class="keywordtype">double</span> &amp;                                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">exchangeEnergy</a>,</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>      <span class="keywordtype">double</span> &amp;                                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">correlationEnergy</a>,</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>      <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">excCorrPotentialTimesRho</a>);</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span> </div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span> </div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#a1f47ac488d9823bb083a31bb6730e8b3">  207</a></span>    <a class="code hl_function" href="classdftfe_1_1energy_calculator.html#a1f47ac488d9823bb083a31bb6730e8b3">computeEntropicEnergy</a>(<span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;eigenValues,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>                          <span class="keyword">const</span> std::vector&lt;double&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span>                            fermiEnergy,</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span>                            fermiEnergyUp,</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> fermiEnergyDown,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>                          <span class="keyword">const</span> <span class="keywordtype">bool</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>                          <span class="keyword">const</span> <span class="keywordtype">bool</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isConstraintMagnetization</a>,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>                          <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">temperature</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span> </div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span> </div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span> </div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#a11079032ba12a67208ec91c097b8c4c5">  219</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1energy_calculator.html#a11079032ba12a67208ec91c097b8c4c5">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#a9f3a459deb097a947ab704d1557c43c5">  220</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1energy_calculator.html#a9f3a459deb097a947ab704d1557c43c5">mpi_communicator</a>;</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#a41ec32dc83b3a8b479fbdd93ca195a98">  221</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1energy_calculator.html#a41ec32dc83b3a8b479fbdd93ca195a98">interpoolcomm</a>;</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#a0243ca08b6409435a60660953ddda4a2">  222</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1energy_calculator.html#a0243ca08b6409435a60660953ddda4a2">interBandGroupComm</a>;</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span> </div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#a26fd1b1a0475afbf9d5f9e744a56a397">  224</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_variable" href="classdftfe_1_1energy_calculator.html#a26fd1b1a0475afbf9d5f9e744a56a397">d_dftParams</a>;</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment"></span> </div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">    /// parallel message stream</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno"><a class="line" href="classdftfe_1_1energy_calculator.html#a5e844a8417fc8d2af6b8a5df62db1fed">  227</a></span><span class="comment"></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1energy_calculator.html#a5e844a8417fc8d2af6b8a5df62db1fed">pcout</a>;</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>  };</div>
+</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span> </div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="preprocessor">#endif </span><span class="comment">// energyCalculator_H_</span></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></div><div class="ttdoc">Calculates dispersion correction to energy, force and stress.</div><div class="ttdef"><b>Definition</b> dftd.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html">dftfe::energyCalculator</a></div><div class="ttdoc">Calculates the ksdft problem total energy and its components.</div><div class="ttdef"><b>Definition</b> energyCalculator.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_a0243ca08b6409435a60660953ddda4a2"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#a0243ca08b6409435a60660953ddda4a2">dftfe::energyCalculator::interBandGroupComm</a></div><div class="ttdeci">const MPI_Comm interBandGroupComm</div><div class="ttdef"><b>Definition</b> energyCalculator.h:222</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_a11079032ba12a67208ec91c097b8c4c5"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#a11079032ba12a67208ec91c097b8c4c5">dftfe::energyCalculator::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> energyCalculator.h:219</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_a1f47ac488d9823bb083a31bb6730e8b3"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#a1f47ac488d9823bb083a31bb6730e8b3">dftfe::energyCalculator::computeEntropicEnergy</a></div><div class="ttdeci">double computeEntropicEnergy(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValues, const std::vector&lt; double &gt; &amp;kPointWeights, const double fermiEnergy, const double fermiEnergyUp, const double fermiEnergyDown, const bool isSpinPolarized, const bool isConstraintMagnetization, const double temperature) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_a26fd1b1a0475afbf9d5f9e744a56a397"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#a26fd1b1a0475afbf9d5f9e744a56a397">dftfe::energyCalculator::d_dftParams</a></div><div class="ttdeci">const dftParameters &amp; d_dftParams</div><div class="ttdef"><b>Definition</b> energyCalculator.h:224</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_a41ec32dc83b3a8b479fbdd93ca195a98"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#a41ec32dc83b3a8b479fbdd93ca195a98">dftfe::energyCalculator::interpoolcomm</a></div><div class="ttdeci">const MPI_Comm interpoolcomm</div><div class="ttdef"><b>Definition</b> energyCalculator.h:221</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_a4cdda59d285916318065c10827cedf46"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#a4cdda59d285916318065c10827cedf46">dftfe::energyCalculator::computeXCEnergyTermsSpinPolarized</a></div><div class="ttdeci">void computeXCEnergyTermsSpinPolarized(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int quadratureId, const std::shared_ptr&lt; excManager &gt; excManagerPtr, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityOutValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, double &amp;exchangeEnergy, double &amp;correlationEnergy, double &amp;excCorrPotentialTimesRho)</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_a5e844a8417fc8d2af6b8a5df62db1fed"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#a5e844a8417fc8d2af6b8a5df62db1fed">dftfe::energyCalculator::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdoc">parallel message stream</div><div class="ttdef"><b>Definition</b> energyCalculator.h:227</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_a9f3a459deb097a947ab704d1557c43c5"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#a9f3a459deb097a947ab704d1557c43c5">dftfe::energyCalculator::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> energyCalculator.h:220</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_ac44a9e03a54412aebb79fbab5582879e"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#ac44a9e03a54412aebb79fbab5582879e">dftfe::energyCalculator::energyCalculator</a></div><div class="ttdeci">energyCalculator(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;interpool_comm, const MPI_Comm &amp;interBandGroupComm, const dftParameters &amp;dftParams)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_ad280192d061adcaff751e50959b2cc0f"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#ad280192d061adcaff751e50959b2cc0f">dftfe::energyCalculator::computeEnergy</a></div><div class="ttdeci">double computeEnergy(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtrElectro, const unsigned int densityQuadratureID, const unsigned int densityQuadratureIDElectro, const unsigned int smearedChargeQuadratureIDElectro, const unsigned int lpspQuadratureIDElectro, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValues, const std::vector&lt; double &gt; &amp;kPointWeights, const double fermiEnergy, const double fermiEnergyUp, const double fermiEnergyDown, const std::shared_ptr&lt; excManager &gt; excManagerPtr, const dispersionCorrection &amp;dispersionCorr, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;phiTotRhoInValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;phiTotRhoOutValues, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOut, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;smearedbValues, const std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &amp;smearedbNonTrivialAtomIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;localVselfs, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoLocValues, const std::map&lt; dealii::types::global_dof_index, double &gt; &amp;atomElectrostaticNodeIdToChargeMap, const unsigned int numberGlobalAtoms, const unsigned int lowerBoundKindex, const unsigned int scfConverged, const bool print, const bool smearedNuclearCharges=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1energy_calculator_html_afd64fdb6845dc5c9c4e5e41264cc1314"><div class="ttname"><a href="classdftfe_1_1energy_calculator.html#afd64fdb6845dc5c9c4e5e41264cc1314">dftfe::energyCalculator::computeXCEnergyTerms</a></div><div class="ttdeci">void computeXCEnergyTerms(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int quadratureId, const std::shared_ptr&lt; excManager &gt; excManagerPtr, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;densityOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityInValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradDensityOutValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, double &amp;exchangeEnergy, double &amp;correlationEnergy, double &amp;excCorrPotentialTimesRho)</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html"><div class="ttname"><a href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></div><div class="ttdef"><b>Definition</b> excManager.h:27</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="adftd_8h_html"><div class="ttname"><a href="dftd_8h.html">dftd.h</a></div></div>
+<div class="ttc" id="aexc_manager_8h_html"><div class="ttname"><a href="exc_manager_8h.html">excManager.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6eb5a6a7b90fcfe5728075ad0ac84961"><div class="ttname"><a href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></div><div class="ttdeci">dealii::LinearAlgebra::distributed::Vector&lt; elem_type, dealii::MemorySpace::Host &gt; distributedCPUVec</div><div class="ttdef"><b>Definition</b> headers.h:97</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<div class="textblock"><code>#include &quot;<a class="el" href="constants_8h_source.html">constants.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1eshelby_tensor" id="r_namespacedftfe_1_1eshelby_tensor"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor.html">dftfe::eshelbyTensor</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1eshelby_tensor"><td class="mdescLeft">&#160;</td><td class="mdescRight">The functions in this namespace contain the expressions for the various terms of the configurational force (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) for both periodic (see Eq. 38) and non-periodic (see Eqs. 28-29) case. <br /></td></tr>
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+Functions</h2></td></tr>
+<tr class="memitem:ae4943ba115afd83f3e7a0025780a2b3b" id="r_ae4943ba115afd83f3e7a0025780a2b3b"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor.html#ae4943ba115afd83f3e7a0025780a2b3b">dftfe::eshelbyTensor::getPhiExtEshelbyTensor</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiExt</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiExt</a>)</td></tr>
+<tr class="separator:ae4943ba115afd83f3e7a0025780a2b3b"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a632760011a8dc6401a95e074ad6cddcc"><td class="mdescLeft">&#160;</td><td class="mdescRight">Eshelby tensor corresponding to nuclear self energy.  <br /></td></tr>
+<tr class="separator:a632760011a8dc6401a95e074ad6cddcc"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa5eed0a1e4289ecfd22f664d3cd2ce95" id="r_aa5eed0a1e4289ecfd22f664d3cd2ce95"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor.html#aa5eed0a1e4289ecfd22f664d3cd2ce95">dftfe::eshelbyTensor::getEElectroEshelbyTensor</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiTot</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiTot</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>)</td></tr>
+<tr class="memdesc:aa5eed0a1e4289ecfd22f664d3cd2ce95"><td class="mdescLeft">&#160;</td><td class="mdescRight">All-electron electrostatic part of the Eshelby tensor.  <br /></td></tr>
+<tr class="separator:aa5eed0a1e4289ecfd22f664d3cd2ce95"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:af5829f7396d35efb69917e608caedf5d"><td class="mdescLeft">&#160;</td><td class="mdescRight">exchange-correlation part of the ELoc Eshelby tensor  <br /></td></tr>
+<tr class="separator:af5829f7396d35efb69917e608caedf5d"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:af556efee5e4f8140193f973cb6f47eff"><td class="mdescLeft">&#160;</td><td class="mdescRight">psp part of the ELoc Eshelby tensor  <br /></td></tr>
+<tr class="separator:af556efee5e4f8140193f973cb6f47eff"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:acb8868b38c81bb95905042fcc488a132" id="r_acb8868b38c81bb95905042fcc488a132"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor.html#acb8868b38c81bb95905042fcc488a132">dftfe::eshelbyTensor::getFPSPLocal</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradPseudoVLoc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiExt</a>)</td></tr>
+<tr class="memdesc:acb8868b38c81bb95905042fcc488a132"><td class="mdescLeft">&#160;</td><td class="mdescRight">Local pseudopotential force contribution.  <br /></td></tr>
+<tr class="separator:acb8868b38c81bb95905042fcc488a132"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a2bd9402ed74fe001f8c3bb6b7b9db768"><td class="mdescLeft">&#160;</td><td class="mdescRight">Nonlocal core correction pseudopotential force contribution.  <br /></td></tr>
+<tr class="separator:a2bd9402ed74fe001f8c3bb6b7b9db768"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a917d8da89f1bff8bb3283d29ba407705" id="r_a917d8da89f1bff8bb3283d29ba407705"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor.html#a917d8da89f1bff8bb3283d29ba407705">dftfe::eshelbyTensor::getFNonlinearCoreCorrection</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCore</a>)</td></tr>
+<tr class="memdesc:a917d8da89f1bff8bb3283d29ba407705"><td class="mdescLeft">&#160;</td><td class="mdescRight">Nonlocal core correction pseudopotential force contribution.  <br /></td></tr>
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+  <div class="headertitle"><div class="title">eshelbyTensor.h</div></div>
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+<div class="contents">
+<a href="eshelby_tensor_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef eshelby_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define eshelby_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @brief The functions in this namespace contain the expressions for the various terms of the configurational force (https://link.aps.org/doi/10.1103/PhysRevB.97.165132)</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * for both periodic (see Eq. 38) and non-periodic (see Eqs. 28-29) case.</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * Basically, the configurational force is the Gateaux derivative</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   * of the Kohn-Sham saddle point problem with respect to perturbations of the</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * underlying space due to generic generator (which can be affine perturbation</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   * in case of stress computation or an atom centered generator with a compact</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * support for computing the forces). The terms in the configurational force</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   * can be grouped into two types: one type can be written as contraction of</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   * Eshelby tensors (second order tensor) with the gradient of the Generator.</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">   * Another type involves contraction of first order tensors with the</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">   * Generator. The functions in this class provide expressions for the left</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">   * side of the contraction operation- the second order Eshelby tensors</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   * (denoted by E*) and the first order force tensors (denoted by F*). General</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">   * nomenclature of the input arguments: a) phiTot- total electrostatic</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">   * potential b) phiExt- sum of electrostatic potential from all nuclear</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">   * charges c) rho- electron density d) gradRho- gradient of electron density</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">   * e) exc- exchange correlation energy</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">   * f) derExcGradRho- derivative of exc with gradient of rho</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">   * g) psiBegin- begin iterator to vector eigenvectors stored as a flattened</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">   * array over k points and number of eigenvectors for each k point (periodic</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">   * case has complex valued eigenvectors which is why</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">   * dealii::Tensor&lt;1,2,dealii::VectorizedArray&lt;double&gt; is used in functions for</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">   * periodic case) h) gradPsiBegin- gradient of eigenvectors i) eigenValues-</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">   * Kohn sham grounstate eigenvalues stored in a vector. For periodic problems</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">   * with multiple k points the outer vector should be over k points j) tVal-</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">   * smearing temperature in K k) pseudoVLoc- local part of the pseudopotential</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">   * l) gradPseudoVLoc- gradient of local part of pseudopotential m) ZetaDeltaV-</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">   * nonlocal pseudowavefunctions times deltaV (see Eq. 11 in</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">   * https://link.aps.org/doi/10.1103/PhysRevB.97.165132) n) gradZetaDeltaV-</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">   * gradient of ZetaDeltaV o) projectorKetTimesPsiTimesV- nonlocal</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">   * pseudopotential projector ket times eigenvectors which are precomputed. The</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">   * nonlocal pseudopotential constants are also multiplied to this quantity.</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">   * (see Eq. 11 in https://link.aps.org/doi/10.1103/PhysRevB.97.165132)</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00064" data-start="{" data-end="}">
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html">   64</a></span>  <span class="keyword">namespace </span>eshelbyTensor</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">    /// Eshelby tensor from sum of electrostatic potential from all nuclear</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">    /// charges (only used for testing purpose)</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment"></span>    dealii::Tensor&lt;2, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html#ae4943ba115afd83f3e7a0025780a2b3b">   69</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor.html#ae4943ba115afd83f3e7a0025780a2b3b">getPhiExtEshelbyTensor</a>(</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiExt</a>,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiExt</a>);</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment"></span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">    /// Eshelby tensor corresponding to nuclear self energy (only used for</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">    /// testing purpose)</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment"></span>    dealii::Tensor&lt;2, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html#a398a9349d9d31e7b17b86dbc80d25125">   76</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor.html#a398a9349d9d31e7b17b86dbc80d25125">getVselfBallEshelbyTensor</a>(</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradVself</a>);</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment"></span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">    /// Eshelby tensor corresponding to nuclear self energy</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment"></span>    dealii::Tensor&lt;2, 3, double&gt;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html#a632760011a8dc6401a95e074ad6cddcc">   81</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor.html#a398a9349d9d31e7b17b86dbc80d25125">getVselfBallEshelbyTensor</a>(<span class="keyword">const</span> dealii::Tensor&lt;1, 3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradVself</a>);</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment"></span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">    /// All-electron electrostatic part of the Eshelby tensor</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment"></span>    dealii::Tensor&lt;2, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html#aa5eed0a1e4289ecfd22f664d3cd2ce95">   87</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor.html#aa5eed0a1e4289ecfd22f664d3cd2ce95">getEElectroEshelbyTensor</a>(</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTot</a>,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiTot</a>,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;                      <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>);</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment"></span> </div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">    /// exchange-correlation part of the ELoc Eshelby tensor</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment"></span>    dealii::Tensor&lt;2, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html#af5829f7396d35efb69917e608caedf5d">   94</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor.html#af5829f7396d35efb69917e608caedf5d">getELocXcEshelbyTensor</a>(</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;                      <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">gradRho</a>,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">exc</a>,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRho</a>);</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span> </div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment"></span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">    /// psp part of the ELoc Eshelby tensor</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment"></span>    dealii::Tensor&lt;2, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html#af556efee5e4f8140193f973cb6f47eff">  104</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor.html#af556efee5e4f8140193f973cb6f47eff">getELocPspEshelbyTensor</a>(<span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;<a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>                            <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLoc</a>,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>                            <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiExt</a>);</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment"></span> </div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">    /// Local pseudopotential force contribution</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment"></span>    dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html#acb8868b38c81bb95905042fcc488a132">  110</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor.html#acb8868b38c81bb95905042fcc488a132">getFPSPLocal</a>(</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradPseudoVLoc</a>,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiExt</a>);</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span> </div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment"></span> </div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">    /// Nonlocal core correction pseudopotential force contribution</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment"></span>    dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html#a2bd9402ed74fe001f8c3bb6b7b9db768">  119</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor.html#a2bd9402ed74fe001f8c3bb6b7b9db768">getFNonlinearCoreCorrection</a>(</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vxc</a>,</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCore</a>);</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment"></span> </div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">    /// Nonlocal core correction pseudopotential force contribution</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment"></span>    dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor.html#a917d8da89f1bff8bb3283d29ba407705">  125</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor.html#a2bd9402ed74fe001f8c3bb6b7b9db768">getFNonlinearCoreCorrection</a>(</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRho</a>,</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      <span class="keyword">const</span> dealii::Tensor&lt;2, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCore</a>);</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>  }; <span class="comment">// namespace eshelbyTensor</span></div>
+</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span> </div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1eshelby_tensor_html_a2bd9402ed74fe001f8c3bb6b7b9db768"><div class="ttname"><a href="namespacedftfe_1_1eshelby_tensor.html#a2bd9402ed74fe001f8c3bb6b7b9db768">dftfe::eshelbyTensor::getFNonlinearCoreCorrection</a></div><div class="ttdeci">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; getFNonlinearCoreCorrection(const dealii::VectorizedArray&lt; double &gt; &amp;vxc, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradRhoCore)</div><div class="ttdoc">Nonlocal core correction pseudopotential force contribution.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1eshelby_tensor_html_a398a9349d9d31e7b17b86dbc80d25125"><div class="ttname"><a href="namespacedftfe_1_1eshelby_tensor.html#a398a9349d9d31e7b17b86dbc80d25125">dftfe::eshelbyTensor::getVselfBallEshelbyTensor</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; double &gt; &gt; getVselfBallEshelbyTensor(const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradVself)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1eshelby_tensor_html_aa5eed0a1e4289ecfd22f664d3cd2ce95"><div class="ttname"><a href="namespacedftfe_1_1eshelby_tensor.html#aa5eed0a1e4289ecfd22f664d3cd2ce95">dftfe::eshelbyTensor::getEElectroEshelbyTensor</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; double &gt; &gt; getEElectroEshelbyTensor(const dealii::VectorizedArray&lt; double &gt; &amp;phiTot, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradPhiTot, const dealii::VectorizedArray&lt; double &gt; &amp;rho)</div><div class="ttdoc">All-electron electrostatic part of the Eshelby tensor.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1eshelby_tensor_html_acb8868b38c81bb95905042fcc488a132"><div class="ttname"><a href="namespacedftfe_1_1eshelby_tensor.html#acb8868b38c81bb95905042fcc488a132">dftfe::eshelbyTensor::getFPSPLocal</a></div><div class="ttdeci">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; getFPSPLocal(const dealii::VectorizedArray&lt; double &gt; rho, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradPseudoVLoc, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradPhiExt)</div><div class="ttdoc">Local pseudopotential force contribution.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1eshelby_tensor_html_ae4943ba115afd83f3e7a0025780a2b3b"><div class="ttname"><a href="namespacedftfe_1_1eshelby_tensor.html#ae4943ba115afd83f3e7a0025780a2b3b">dftfe::eshelbyTensor::getPhiExtEshelbyTensor</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; double &gt; &gt; getPhiExtEshelbyTensor(const dealii::VectorizedArray&lt; double &gt; &amp;phiExt, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradPhiExt)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1eshelby_tensor_html_af556efee5e4f8140193f973cb6f47eff"><div class="ttname"><a href="namespacedftfe_1_1eshelby_tensor.html#af556efee5e4f8140193f973cb6f47eff">dftfe::eshelbyTensor::getELocPspEshelbyTensor</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; double &gt; &gt; getELocPspEshelbyTensor(const dealii::VectorizedArray&lt; double &gt; &amp;rho, const dealii::VectorizedArray&lt; double &gt; &amp;pseudoVLoc, const dealii::VectorizedArray&lt; double &gt; &amp;phiExt)</div><div class="ttdoc">psp part of the ELoc Eshelby tensor</div></div>
+<div class="ttc" id="anamespacedftfe_1_1eshelby_tensor_html_af5829f7396d35efb69917e608caedf5d"><div class="ttname"><a href="namespacedftfe_1_1eshelby_tensor.html#af5829f7396d35efb69917e608caedf5d">dftfe::eshelbyTensor::getELocXcEshelbyTensor</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; double &gt; &gt; getELocXcEshelbyTensor(const dealii::VectorizedArray&lt; double &gt; &amp;rho, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradRho, const dealii::VectorizedArray&lt; double &gt; &amp;exc, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;derExcGradRho)</div><div class="ttdoc">exchange-correlation part of the ELoc Eshelby tensor</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">dftfe::mixingVariable::gradRho</a></div><div class="ttdeci">@ gradRho</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">dftfe::mixingVariable::rho</a></div><div class="ttdeci">@ rho</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="constants_8h_source.html">constants.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+</div>
+<p><a href="eshelby_tensor_spin_polarized_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1eshelby_tensor_s_p" id="r_namespacedftfe_1_1eshelby_tensor_s_p"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor_s_p.html">dftfe::eshelbyTensorSP</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1eshelby_tensor_s_p"><td class="mdescLeft">&#160;</td><td class="mdescRight">The functions in this namespace contain the expressions for the various terms of the configurational force (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) for both periodic and non-periodic case. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:aca6760ff37ac8ce369016a1d4fed25b4" id="r_aca6760ff37ac8ce369016a1d4fed25b4"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor_s_p.html#aca6760ff37ac8ce369016a1d4fed25b4">dftfe::eshelbyTensorSP::getELocXcEshelbyTensor</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoSpin0</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoSpin1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">exc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin0</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin1</a>)</td></tr>
+<tr class="memdesc:aca6760ff37ac8ce369016a1d4fed25b4"><td class="mdescLeft">&#160;</td><td class="mdescRight">exchange-correlation and psp part of the ELoc Eshelby tensor  <br /></td></tr>
+<tr class="separator:aca6760ff37ac8ce369016a1d4fed25b4"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af4ce2768abbdf57cad862817e9da5c98" id="r_af4ce2768abbdf57cad862817e9da5c98"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor_s_p.html#af4ce2768abbdf57cad862817e9da5c98">dftfe::eshelbyTensorSP::getFNonlinearCoreCorrection</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vxcSpin0</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vxcSpin1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin0</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCore</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCore</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isXCGGA</a>)</td></tr>
+<tr class="memdesc:af4ce2768abbdf57cad862817e9da5c98"><td class="mdescLeft">&#160;</td><td class="mdescRight">Nonlocal core correction pseudopotential force contribution.  <br /></td></tr>
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+  <div class="headertitle"><div class="title">eshelbyTensorSpinPolarized.h</div></div>
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+<div class="contents">
+<a href="eshelby_tensor_spin_polarized_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef eshelbySP_H_</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define eshelbySP_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="comment">   * @brief The functions in this namespace contain the expressions for the various terms of the configurational force (https://link.aps.org/doi/10.1103/PhysRevB.97.165132)</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">   * for both periodic and non-periodic case.</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * The functions in this namespace are similar to the ones in eshelbyTensor.h</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * except the ones here are specialized</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * for spin polarized case. Spin0 and Spin1 refer to up and down spins</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   * respectively. General nomenclature of the input arguments: a) phiTot- total</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * electrostatic potential b) phiExt- sum of electrostatic potential from all</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   * nuclear charges c) rho- electron density d) gradRho- gradient of electron</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * density e) exc- exchange correlation energy f) derExcGradRho- derivative of</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   * exc with gradient of rho g) psiBegin- begin iterator to vector eigenvectors</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   * stored as a flattened array over k points and number of eigenvectors for</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">   * each k point (periodic case has complex valued eigenvectors which is why</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">   * dealii::Tensor&lt;1,2,dealii::VectorizedArray&lt;double&gt; is used in functions for</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">   * periodic case) h) gradPsiBegin- gradient of eigenvectors i) eigenValues-</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   * Kohn sham grounstate eigenvalues stored in a vector. For periodic problems</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">   * with multiple k points the outer vector should be over k points j) tVal-</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">   * smearing temperature in K k) pseudoVLoc- local part of the pseuodopotential</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">   * l) gradPseudoVLoc- gradient of local part of pseudopotential m) ZetaDeltaV-</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">   * nonlocal pseudowavefunctions times deltaV (see Eq. 11 in</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">   * https://link.aps.org/doi/10.1103/PhysRevB.97.165132) n) gradZetaDeltaV-</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">   * gradient of ZetaDeltaV o) projectorKetTimesPsiTimesV- nonlocal</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">   * pseudopotential projector ket times eigenvectors which are precomputed. The</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">   * nonlocal pseudopotential constants are also multiplied to this quantity.</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">   * (see Eq. 11 in https://link.aps.org/doi/10.1103/PhysRevB.97.165132)</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00053" data-start="{" data-end="}">
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor_s_p.html">   53</a></span>  <span class="keyword">namespace </span>eshelbyTensorSP</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">    /// exchange-correlation and psp part of the ELoc Eshelby tensor</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment"></span>    dealii::Tensor&lt;2, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor_s_p.html#aca6760ff37ac8ce369016a1d4fed25b4">   57</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor_s_p.html#aca6760ff37ac8ce369016a1d4fed25b4">getELocXcEshelbyTensor</a>(</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;                      <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoSpin0</a>,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoSpin1</a>,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">exc</a>,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin0</a>,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin1</a>);</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span> </div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment"></span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">    /// Nonlocal core correction pseudopotential force contribution</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment"></span>    dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1eshelby_tensor_s_p.html#af4ce2768abbdf57cad862817e9da5c98">   71</a></span>    <a class="code hl_function" href="namespacedftfe_1_1eshelby_tensor_s_p.html#af4ce2768abbdf57cad862817e9da5c98">getFNonlinearCoreCorrection</a>(</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vxcSpin0</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <span class="keyword">const</span> dealii::VectorizedArray&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vxcSpin1</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin0</a>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin1</a>,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      <span class="keyword">const</span> dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCore</a>,</div>
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+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isXCGGA</a>);</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>  }; <span class="comment">// namespace eshelbyTensorSP</span></div>
+</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1eshelby_tensor_s_p_html_aca6760ff37ac8ce369016a1d4fed25b4"><div class="ttname"><a href="namespacedftfe_1_1eshelby_tensor_s_p.html#aca6760ff37ac8ce369016a1d4fed25b4">dftfe::eshelbyTensorSP::getELocXcEshelbyTensor</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; double &gt; &gt; getELocXcEshelbyTensor(const dealii::VectorizedArray&lt; double &gt; &amp;rho, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradRhoSpin0, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradRhoSpin1, const dealii::VectorizedArray&lt; double &gt; &amp;exc, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;derExcGradRhoSpin0, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;derExcGradRhoSpin1)</div><div class="ttdoc">exchange-correlation and psp part of the ELoc Eshelby tensor</div></div>
+<div class="ttc" id="anamespacedftfe_1_1eshelby_tensor_s_p_html_af4ce2768abbdf57cad862817e9da5c98"><div class="ttname"><a href="namespacedftfe_1_1eshelby_tensor_s_p.html#af4ce2768abbdf57cad862817e9da5c98">dftfe::eshelbyTensorSP::getFNonlinearCoreCorrection</a></div><div class="ttdeci">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; getFNonlinearCoreCorrection(const dealii::VectorizedArray&lt; double &gt; &amp;vxcSpin0, const dealii::VectorizedArray&lt; double &gt; &amp;vxcSpin1, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;derExcGradRhoSpin0, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;derExcGradRhoSpin1, const dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;gradRhoCore, const dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; double &gt; &gt; &amp;hessianRhoCore, const bool isXCGGA)</div><div class="ttdoc">Nonlocal core correction pseudopotential force contribution.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">dftfe::mixingVariable::rho</a></div><div class="ttdeci">@ rho</div></div>
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diff --git a/exc_density_base_class_8h.html b/exc_density_base_class_8h.html
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<a href="#nested-classes">Classes</a> &#124;
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+  <div class="headertitle"><div class="title">excDensityBaseClass.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;xc.h&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;map&gt;</code><br />
+</div>
+<p><a href="exc_density_base_class_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
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+</table><table class="memberdecls">
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
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+ }</td></tr>
+<tr class="separator:a84a62c8946b5674c77a7d7d55de1be4b"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+, <a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7a3751137a69e981a5b124cc00959cb39d">dftfe::sigmaGradValue</a>
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+, <a class="el" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238eab0c327071aa3ac496cade6b801299895">dftfe::derEnergyWithSigmaGradDensity</a>
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+<tr class="separator:a1cf71a04b97ce9006b74b518c985238e"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<a href="exc_density_base_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef DFTFE_EXCDENSITYBASECLASS_H</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define DFTFE_EXCDENSITYBASECLASS_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="comment">//#include &lt;headers.h&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;xc.h&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;map&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">//#include &lt;linearAlgebraOperations.h&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{</div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">   32</a></span>  <span class="keyword">enum class</span> <a class="code hl_enumeration" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4ba5d71fd547f20684c4f5463766c0f2b04">GGA</a></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  };</div>
+</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  <span class="comment">// enum class for identifying the relevant objects for exc manager class</span></div>
+<div class="foldopen" id="foldopen00038" data-start="{" data-end="};">
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">   38</a></span>  <span class="keyword">enum class</span> <a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>  {</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7af09cc7ee3a9a93273f4b80601cafb00c">values</a>,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7a3751137a69e981a5b124cc00959cb39d">sigmaGradValue</a></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  };</div>
+</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span> </div>
+<div class="foldopen" id="foldopen00044" data-start="{" data-end="};">
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">   44</a></span>  <span class="keyword">enum class</span> <a class="code hl_enumeration" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>  {</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238ea7fa7b35baa55d216aa46c6862aa08d25">derEnergyWithDensity</a>,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238eab0c327071aa3ac496cade6b801299895">derEnergyWithSigmaGradDensity</a></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>  };</div>
+</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="foldopen" id="foldopen00050" data-start="{" data-end="};">
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">   50</a></span>  <span class="keyword">enum class</span> <a class="code hl_enumeration" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>  {</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475a6d74ee91791d12a6d1aec6e6d09d1188">der2EnergyWithDensity</a>,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475ae904f928241e314eb0dad7989f79d367">der2EnergyWithDensitySigma</a>,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475ac3dc879502e28bc2e08c9c8c4915970d">der2EnergyWithSigma</a></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>  };</div>
+</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="foldopen" id="foldopen00058" data-start="{" data-end="};">
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_base_class.html">   58</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>  {</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">   61</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">excDensityBaseClass</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>);</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_base_class.html#a86691254caff4cbc82ea2a5300f8c3dc">   64</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_base_class.html#a86691254caff4cbc82ea2a5300f8c3dc">computeDensityBasedEnergyDensity</a>(</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keyword">const</span> std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <span class="keyword">const</span> std::vector&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputExchangeEnergyDensity</a>,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputCorrEnergyDensity</a>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_base_class.html#a8f53adc86d6f28ec0ca340120dac7070">   71</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_base_class.html#a8f53adc86d6f28ec0ca340120dac7070">computeDensityBasedVxc</a>(</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <span class="keyword">const</span> std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <span class="keyword">const</span> std::vector&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDerExchangeEnergy</a>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDerCorrEnergy</a>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_base_class.html#ae4c3fb6a4e629abd478353c9a927bd12">   80</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_base_class.html#ae4c3fb6a4e629abd478353c9a927bd12">computeDensityBasedFxc</a>(</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>      <span class="keyword">const</span> std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <span class="keyword">const</span> std::vector&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2ExchangeEnergy</a>,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2CorrEnergy</a>) <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <a class="code hl_enumeration" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_base_class.html#a9b5ca7a22a8dde0649ef0bceae56875c">   89</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_base_class.html#a9b5ca7a22a8dde0649ef0bceae56875c">getDensityBasedFamilyType</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span> </div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>  <span class="keyword">protected</span>:</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_base_class.html#ad216c19787dbf919828579db6c22147f">   92</a></span>    <a class="code hl_enumeration" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a> <a class="code hl_variable" href="classdftfe_1_1exc_density_base_class.html#ad216c19787dbf919828579db6c22147f">d_familyType</a>;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_base_class.html#ad3d25095266a10622860e3ef598a04bc">   93</a></span>    <span class="keywordtype">bool</span>              <a class="code hl_variable" href="classdftfe_1_1exc_density_base_class.html#ad3d25095266a10622860e3ef598a04bc">d_isSpinPolarized</a>;</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>  };</div>
+</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span> </div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span> </div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_EXCDENSITYBASECLASS_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:59</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html_a86691254caff4cbc82ea2a5300f8c3dc"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html#a86691254caff4cbc82ea2a5300f8c3dc">dftfe::excDensityBaseClass::computeDensityBasedEnergyDensity</a></div><div class="ttdeci">virtual void computeDensityBasedEnergyDensity(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::vector&lt; double &gt; &amp;outputExchangeEnergyDensity, std::vector&lt; double &gt; &amp;outputCorrEnergyDensity) const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html_a8f53adc86d6f28ec0ca340120dac7070"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html#a8f53adc86d6f28ec0ca340120dac7070">dftfe::excDensityBaseClass::computeDensityBasedVxc</a></div><div class="ttdeci">virtual void computeDensityBasedVxc(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerExchangeEnergy, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerCorrEnergy) const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html_a99433e2dcb5c164d2df7bb2870db8c43"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">dftfe::excDensityBaseClass::excDensityBaseClass</a></div><div class="ttdeci">excDensityBaseClass(bool isSpinPolarized)</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html_a9b5ca7a22a8dde0649ef0bceae56875c"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html#a9b5ca7a22a8dde0649ef0bceae56875c">dftfe::excDensityBaseClass::getDensityBasedFamilyType</a></div><div class="ttdeci">densityFamilyType getDensityBasedFamilyType() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html_ad216c19787dbf919828579db6c22147f"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html#ad216c19787dbf919828579db6c22147f">dftfe::excDensityBaseClass::d_familyType</a></div><div class="ttdeci">densityFamilyType d_familyType</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:92</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html_ad3d25095266a10622860e3ef598a04bc"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html#ad3d25095266a10622860e3ef598a04bc">dftfe::excDensityBaseClass::d_isSpinPolarized</a></div><div class="ttdeci">bool d_isSpinPolarized</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:93</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html_ae4c3fb6a4e629abd478353c9a927bd12"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html#ae4c3fb6a4e629abd478353c9a927bd12">dftfe::excDensityBaseClass::computeDensityBasedFxc</a></div><div class="ttdeci">virtual void computeDensityBasedFxc(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2ExchangeEnergy, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2CorrEnergy) const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a1cf71a04b97ce9006b74b518c985238e"><div class="ttname"><a href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">dftfe::VeffOutputDataAttributes</a></div><div class="ttdeci">VeffOutputDataAttributes</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html_a1cf71a04b97ce9006b74b518c985238ea7fa7b35baa55d216aa46c6862aa08d25"><div class="ttname"><a href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238ea7fa7b35baa55d216aa46c6862aa08d25">dftfe::VeffOutputDataAttributes::derEnergyWithDensity</a></div><div class="ttdeci">@ derEnergyWithDensity</div></div>
+<div class="ttc" id="anamespacedftfe_html_a1cf71a04b97ce9006b74b518c985238eab0c327071aa3ac496cade6b801299895"><div class="ttname"><a href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238eab0c327071aa3ac496cade6b801299895">dftfe::VeffOutputDataAttributes::derEnergyWithSigmaGradDensity</a></div><div class="ttdeci">@ derEnergyWithSigmaGradDensity</div></div>
+<div class="ttc" id="anamespacedftfe_html_a4fa68bb7b2c5cb5edbe73ced50300475"><div class="ttname"><a href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">dftfe::fxcOutputDataAttributes</a></div><div class="ttdeci">fxcOutputDataAttributes</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:51</div></div>
+<div class="ttc" id="anamespacedftfe_html_a4fa68bb7b2c5cb5edbe73ced50300475a6d74ee91791d12a6d1aec6e6d09d1188"><div class="ttname"><a href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475a6d74ee91791d12a6d1aec6e6d09d1188">dftfe::fxcOutputDataAttributes::der2EnergyWithDensity</a></div><div class="ttdeci">@ der2EnergyWithDensity</div></div>
+<div class="ttc" id="anamespacedftfe_html_a4fa68bb7b2c5cb5edbe73ced50300475ac3dc879502e28bc2e08c9c8c4915970d"><div class="ttname"><a href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475ac3dc879502e28bc2e08c9c8c4915970d">dftfe::fxcOutputDataAttributes::der2EnergyWithSigma</a></div><div class="ttdeci">@ der2EnergyWithSigma</div></div>
+<div class="ttc" id="anamespacedftfe_html_a4fa68bb7b2c5cb5edbe73ced50300475ae904f928241e314eb0dad7989f79d367"><div class="ttname"><a href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475ae904f928241e314eb0dad7989f79d367">dftfe::fxcOutputDataAttributes::der2EnergyWithDensitySigma</a></div><div class="ttdeci">@ der2EnergyWithDensitySigma</div></div>
+<div class="ttc" id="anamespacedftfe_html_a84a62c8946b5674c77a7d7d55de1be4b"><div class="ttname"><a href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">dftfe::densityFamilyType</a></div><div class="ttdeci">densityFamilyType</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_html_a84a62c8946b5674c77a7d7d55de1be4ba5d71fd547f20684c4f5463766c0f2b04"><div class="ttname"><a href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4ba5d71fd547f20684c4f5463766c0f2b04">dftfe::densityFamilyType::GGA</a></div><div class="ttdeci">@ GGA</div></div>
+<div class="ttc" id="anamespacedftfe_html_a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7"><div class="ttname"><a href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">dftfe::densityFamilyType::LDA</a></div><div class="ttdeci">@ LDA</div></div>
+<div class="ttc" id="anamespacedftfe_html_aca06a56192ad7c2be3b45fbddef239a7"><div class="ttname"><a href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">dftfe::rhoDataAttributes</a></div><div class="ttdeci">rhoDataAttributes</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:39</div></div>
+<div class="ttc" id="anamespacedftfe_html_aca06a56192ad7c2be3b45fbddef239a7a3751137a69e981a5b124cc00959cb39d"><div class="ttname"><a href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7a3751137a69e981a5b124cc00959cb39d">dftfe::rhoDataAttributes::sigmaGradValue</a></div><div class="ttdeci">@ sigmaGradValue</div></div>
+<div class="ttc" id="anamespacedftfe_html_aca06a56192ad7c2be3b45fbddef239a7af09cc7ee3a9a93273f4b80601cafb00c"><div class="ttname"><a href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7af09cc7ee3a9a93273f4b80601cafb00c">dftfe::rhoDataAttributes::values</a></div><div class="ttdeci">@ values</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">excDensityGGAClass.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="exc_density_base_class_8h_source.html">excDensityBaseClass.h</a>&gt;</code><br />
+</div>
+<p><a href="exc_density_g_g_a_class_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">excDensityGGAClass.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="exc_density_g_g_a_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef DFTFE_EXCDENSITYGGACLASS_H</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define DFTFE_EXCDENSITYGGACLASS_H</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment">//#include &lt;NNGGA.h&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="exc_density_base_class_8h.html">excDensityBaseClass.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>{</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>  <span class="keyword">class </span>NNGGA;</div>
+<div class="foldopen" id="foldopen00026" data-start="{" data-end="};">
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html">   26</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1exc_density_g_g_a_class.html">excDensityGGAClass</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  {</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html#abea3bf26e00a36a9f85671be95979d65">   29</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_g_g_a_class.html#abea3bf26e00a36a9f85671be95979d65">excDensityGGAClass</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">funcXPtr</a>,</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">funcCPtr</a>,</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>,</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchange</a>,</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeCorrelation</a>,</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>                       <span class="keywordtype">double</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchangeFactor</a>);</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html#ae802a501a958de43cebcf057bbc81bca">   36</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_g_g_a_class.html#ae802a501a958de43cebcf057bbc81bca">excDensityGGAClass</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">funcXPtr</a>,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">funcCPtr</a>,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>                       std::string   modelXCInputFile,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchange</a>,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeCorrelation</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>                       <span class="keywordtype">double</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchangeFactor</a>);</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html#a9c1b9d85b9fa1912d29f603ceed2db33">   44</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_g_g_a_class.html#a9c1b9d85b9fa1912d29f603ceed2db33">~excDensityGGAClass</a>();</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html#a47d9245c0218f296212e3b619339f45d">   47</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_g_g_a_class.html#a47d9245c0218f296212e3b619339f45d">computeDensityBasedEnergyDensity</a>(</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <span class="keyword">const</span> std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <span class="keyword">const</span> std::vector&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputExchangeEnergyDensity</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputCorrEnergyDensity</a>) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html#a1abd24bdd7e5221a62a11e78f82a4377">   54</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_g_g_a_class.html#a1abd24bdd7e5221a62a11e78f82a4377">computeDensityBasedVxc</a>(</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="keyword">const</span> std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <span class="keyword">const</span> std::vector&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDerExchangeEnergy</a>,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDerCorrEnergy</a>) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html#a7c17e563a21fe71e85c2c7b32fd76af5">   63</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_g_g_a_class.html#a7c17e563a21fe71e85c2c7b32fd76af5">computeDensityBasedFxc</a>(</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      <span class="keyword">const</span> std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <span class="keyword">const</span> std::vector&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2ExchangeEnergy</a>,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2CorrEnergy</a>) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html#ac9bfea193be431af9c0d758e29328719">   73</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NNGGA</a> *       <a class="code hl_variable" href="classdftfe_1_1exc_density_g_g_a_class.html#ac9bfea193be431af9c0d758e29328719">d_NNGGAPtr</a>;</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html#a1e07c2543a430bb0557c128abef3080e">   74</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_variable" href="classdftfe_1_1exc_density_g_g_a_class.html#a1e07c2543a430bb0557c128abef3080e">d_funcXPtr</a>;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_g_g_a_class.html#a17d3e0016d39543da8ddfe8bc8e7e0dd">   75</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_variable" href="classdftfe_1_1exc_density_g_g_a_class.html#a17d3e0016d39543da8ddfe8bc8e7e0dd">d_funcCPtr</a>;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>  };</div>
+</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_EXCDENSITYGGACLASS_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:59</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html">dftfe::excDensityGGAClass</a></div><div class="ttdef"><b>Definition</b> excDensityGGAClass.h:27</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html_a17d3e0016d39543da8ddfe8bc8e7e0dd"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html#a17d3e0016d39543da8ddfe8bc8e7e0dd">dftfe::excDensityGGAClass::d_funcCPtr</a></div><div class="ttdeci">xc_func_type * d_funcCPtr</div><div class="ttdef"><b>Definition</b> excDensityGGAClass.h:75</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html_a1abd24bdd7e5221a62a11e78f82a4377"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html#a1abd24bdd7e5221a62a11e78f82a4377">dftfe::excDensityGGAClass::computeDensityBasedVxc</a></div><div class="ttdeci">void computeDensityBasedVxc(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerExchangeEnergy, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerCorrEnergy) const override</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html_a1e07c2543a430bb0557c128abef3080e"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html#a1e07c2543a430bb0557c128abef3080e">dftfe::excDensityGGAClass::d_funcXPtr</a></div><div class="ttdeci">xc_func_type * d_funcXPtr</div><div class="ttdef"><b>Definition</b> excDensityGGAClass.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html_a47d9245c0218f296212e3b619339f45d"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html#a47d9245c0218f296212e3b619339f45d">dftfe::excDensityGGAClass::computeDensityBasedEnergyDensity</a></div><div class="ttdeci">void computeDensityBasedEnergyDensity(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::vector&lt; double &gt; &amp;outputExchangeEnergyDensity, std::vector&lt; double &gt; &amp;outputCorrEnergyDensity) const override</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html_a7c17e563a21fe71e85c2c7b32fd76af5"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html#a7c17e563a21fe71e85c2c7b32fd76af5">dftfe::excDensityGGAClass::computeDensityBasedFxc</a></div><div class="ttdeci">void computeDensityBasedFxc(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2ExchangeEnergy, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2CorrEnergy) const override</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html_a9c1b9d85b9fa1912d29f603ceed2db33"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html#a9c1b9d85b9fa1912d29f603ceed2db33">dftfe::excDensityGGAClass::~excDensityGGAClass</a></div><div class="ttdeci">~excDensityGGAClass()</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html_abea3bf26e00a36a9f85671be95979d65"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html#abea3bf26e00a36a9f85671be95979d65">dftfe::excDensityGGAClass::excDensityGGAClass</a></div><div class="ttdeci">excDensityGGAClass(xc_func_type *funcXPtr, xc_func_type *funcCPtr, bool isSpinPolarized, bool scaleExchange, bool computeCorrelation, double scaleExchangeFactor)</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html_ac9bfea193be431af9c0d758e29328719"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html#ac9bfea193be431af9c0d758e29328719">dftfe::excDensityGGAClass::d_NNGGAPtr</a></div><div class="ttdeci">NNGGA * d_NNGGAPtr</div><div class="ttdef"><b>Definition</b> excDensityGGAClass.h:73</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_g_g_a_class_html_ae802a501a958de43cebcf057bbc81bca"><div class="ttname"><a href="classdftfe_1_1exc_density_g_g_a_class.html#ae802a501a958de43cebcf057bbc81bca">dftfe::excDensityGGAClass::excDensityGGAClass</a></div><div class="ttdeci">excDensityGGAClass(xc_func_type *funcXPtr, xc_func_type *funcCPtr, bool isSpinPolarized, std::string modelXCInputFile, bool scaleExchange, bool computeCorrelation, double scaleExchangeFactor)</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aexc_density_base_class_8h_html"><div class="ttname"><a href="exc_density_base_class_8h.html">excDensityBaseClass.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a1cf71a04b97ce9006b74b518c985238e"><div class="ttname"><a href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">dftfe::VeffOutputDataAttributes</a></div><div class="ttdeci">VeffOutputDataAttributes</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html_a4fa68bb7b2c5cb5edbe73ced50300475"><div class="ttname"><a href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">dftfe::fxcOutputDataAttributes</a></div><div class="ttdeci">fxcOutputDataAttributes</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:51</div></div>
+<div class="ttc" id="anamespacedftfe_html_aca06a56192ad7c2be3b45fbddef239a7"><div class="ttname"><a href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">dftfe::rhoDataAttributes</a></div><div class="ttdeci">rhoDataAttributes</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:39</div></div>
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+<div class="textblock"><code>#include &lt;xc.h&gt;</code><br />
+<code>#include &lt;<a class="el" href="exc_density_base_class_8h_source.html">excDensityBaseClass.h</a>&gt;</code><br />
+</div>
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+  <div class="headertitle"><div class="title">excDensityLDAClass.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="exc_density_l_d_a_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef DFTFE_EXCDENSIYLDACLASS_H</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define DFTFE_EXCDENSIYLDACLASS_H</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;xc.h&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="comment">//#include &lt;NNLDA.h&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="exc_density_base_class_8h.html">excDensityBaseClass.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>  <span class="keyword">class </span>NNLDA;</div>
+<div class="foldopen" id="foldopen00027" data-start="{" data-end="};">
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html">   27</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1exc_density_l_d_a_class.html">excDensityLDAClass</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  {</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html#a69cefe1e33ae070448ed32c34aa71939">   30</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_l_d_a_class.html#a69cefe1e33ae070448ed32c34aa71939">excDensityLDAClass</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">funcXPtr</a>,</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">funcCPtr</a>,</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>,</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchange</a>,</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeCorrelation</a>,</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>                       <span class="keywordtype">double</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchangeFactor</a>);</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html#a1fc2b191d178dd3046127dfca8664705">   37</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_l_d_a_class.html#a1fc2b191d178dd3046127dfca8664705">excDensityLDAClass</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">funcXPtr</a>,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">funcCPtr</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>                       std::string   modelXCInputFile,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchange</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>                       <span class="keywordtype">bool</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeCorrelation</a>,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>                       <span class="keywordtype">double</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchangeFactor</a>);</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html#a27c8a894cc14c5db9c25fec22939b47c">   45</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_l_d_a_class.html#a27c8a894cc14c5db9c25fec22939b47c">~excDensityLDAClass</a>();</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span> </div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html#a211cba15562570d14f0dc1939245b426">   48</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_l_d_a_class.html#a211cba15562570d14f0dc1939245b426">computeDensityBasedEnergyDensity</a>(</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <span class="keyword">const</span> std::vector&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputExchangeEnergyDensity</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputCorrEnergyDensity</a>) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html#af135a1d6ae95e20b76f038afae56f539">   55</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_l_d_a_class.html#af135a1d6ae95e20b76f038afae56f539">computeDensityBasedVxc</a>(</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <span class="keyword">const</span> std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <span class="keyword">const</span> std::vector&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDerExchangeEnergy</a>,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDerCorrEnergy</a>) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html#ae989036a9c41bae6608e42b10a5b5a79">   64</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_density_l_d_a_class.html#ae989036a9c41bae6608e42b10a5b5a79">computeDensityBasedFxc</a>(</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeInput</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keyword">const</span> std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a>, <span class="keyword">const</span> std::vector&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoData</a>,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2ExchangeEnergy</a>,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      std::map&lt;<a class="code hl_enumeration" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a>, std::vector&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputDer2CorrEnergy</a>) <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html#acb12cd960799bf3752fabb344da73df6">   74</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NNLDA</a> *       <a class="code hl_variable" href="classdftfe_1_1exc_density_l_d_a_class.html#acb12cd960799bf3752fabb344da73df6">d_NNLDAPtr</a>;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html#ac209e690fa6c1d235cbe5846dfe3aa98">   75</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_variable" href="classdftfe_1_1exc_density_l_d_a_class.html#ac209e690fa6c1d235cbe5846dfe3aa98">d_funcXPtr</a>;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_density_l_d_a_class.html#a2576c1af9bc8a54fc24cc212ab644de1">   76</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_variable" href="classdftfe_1_1exc_density_l_d_a_class.html#a2576c1af9bc8a54fc24cc212ab644de1">d_funcCPtr</a>;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>  };</div>
+</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_EXCDENSIYLDACLASS_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:59</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html">dftfe::excDensityLDAClass</a></div><div class="ttdef"><b>Definition</b> excDensityLDAClass.h:28</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html_a1fc2b191d178dd3046127dfca8664705"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html#a1fc2b191d178dd3046127dfca8664705">dftfe::excDensityLDAClass::excDensityLDAClass</a></div><div class="ttdeci">excDensityLDAClass(xc_func_type *funcXPtr, xc_func_type *funcCPtr, bool isSpinPolarized, std::string modelXCInputFile, bool scaleExchange, bool computeCorrelation, double scaleExchangeFactor)</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html_a211cba15562570d14f0dc1939245b426"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html#a211cba15562570d14f0dc1939245b426">dftfe::excDensityLDAClass::computeDensityBasedEnergyDensity</a></div><div class="ttdeci">void computeDensityBasedEnergyDensity(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::vector&lt; double &gt; &amp;outputExchangeEnergyDensity, std::vector&lt; double &gt; &amp;outputCorrEnergyDensity) const override</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html_a2576c1af9bc8a54fc24cc212ab644de1"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html#a2576c1af9bc8a54fc24cc212ab644de1">dftfe::excDensityLDAClass::d_funcCPtr</a></div><div class="ttdeci">xc_func_type * d_funcCPtr</div><div class="ttdef"><b>Definition</b> excDensityLDAClass.h:76</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html_a27c8a894cc14c5db9c25fec22939b47c"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html#a27c8a894cc14c5db9c25fec22939b47c">dftfe::excDensityLDAClass::~excDensityLDAClass</a></div><div class="ttdeci">~excDensityLDAClass()</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html_a69cefe1e33ae070448ed32c34aa71939"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html#a69cefe1e33ae070448ed32c34aa71939">dftfe::excDensityLDAClass::excDensityLDAClass</a></div><div class="ttdeci">excDensityLDAClass(xc_func_type *funcXPtr, xc_func_type *funcCPtr, bool isSpinPolarized, bool scaleExchange, bool computeCorrelation, double scaleExchangeFactor)</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html_ac209e690fa6c1d235cbe5846dfe3aa98"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html#ac209e690fa6c1d235cbe5846dfe3aa98">dftfe::excDensityLDAClass::d_funcXPtr</a></div><div class="ttdeci">xc_func_type * d_funcXPtr</div><div class="ttdef"><b>Definition</b> excDensityLDAClass.h:75</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html_acb12cd960799bf3752fabb344da73df6"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html#acb12cd960799bf3752fabb344da73df6">dftfe::excDensityLDAClass::d_NNLDAPtr</a></div><div class="ttdeci">NNLDA * d_NNLDAPtr</div><div class="ttdef"><b>Definition</b> excDensityLDAClass.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html_ae989036a9c41bae6608e42b10a5b5a79"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html#ae989036a9c41bae6608e42b10a5b5a79">dftfe::excDensityLDAClass::computeDensityBasedFxc</a></div><div class="ttdeci">void computeDensityBasedFxc(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2ExchangeEnergy, std::map&lt; fxcOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDer2CorrEnergy) const override</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_l_d_a_class_html_af135a1d6ae95e20b76f038afae56f539"><div class="ttname"><a href="classdftfe_1_1exc_density_l_d_a_class.html#af135a1d6ae95e20b76f038afae56f539">dftfe::excDensityLDAClass::computeDensityBasedVxc</a></div><div class="ttdeci">void computeDensityBasedVxc(unsigned int sizeInput, const std::map&lt; rhoDataAttributes, const std::vector&lt; double &gt; * &gt; &amp;rhoData, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerExchangeEnergy, std::map&lt; VeffOutputDataAttributes, std::vector&lt; double &gt; * &gt; &amp;outputDerCorrEnergy) const override</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aexc_density_base_class_8h_html"><div class="ttname"><a href="exc_density_base_class_8h.html">excDensityBaseClass.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a1cf71a04b97ce9006b74b518c985238e"><div class="ttname"><a href="namespacedftfe.html#a1cf71a04b97ce9006b74b518c985238e">dftfe::VeffOutputDataAttributes</a></div><div class="ttdeci">VeffOutputDataAttributes</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html_a4fa68bb7b2c5cb5edbe73ced50300475"><div class="ttname"><a href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">dftfe::fxcOutputDataAttributes</a></div><div class="ttdeci">fxcOutputDataAttributes</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:51</div></div>
+<div class="ttc" id="anamespacedftfe_html_aca06a56192ad7c2be3b45fbddef239a7"><div class="ttname"><a href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">dftfe::rhoDataAttributes</a></div><div class="ttdeci">rhoDataAttributes</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:39</div></div>
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+</div>
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+<div class="header">
+  <div class="headertitle"><div class="title">excDensityPositivityCheckTypes.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="exc_density_positivity_check_types_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="preprocessor">#ifndef excDensityPositivityCheckTypes_H</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="preprocessor">#define excDensityPositivityCheckTypes_H</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span>{</div>
+<div class="foldopen" id="foldopen00005" data-start="{" data-end="};">
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">    5</a></span>  <span class="keyword">enum class</span> <a class="code hl_enumeration" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">excDensityPositivityCheckTypes</a></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span>  {</div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da6bf6e695293507a237fe65e10a4ba2e8">NO_CHECK</a>,</div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da3148d0720d4e71e66555af7d5c53dafa">EXCEPTION_POSITIVE</a>,</div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f">MAKE_POSITIVE</a></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span>  };</div>
+</div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a954ce72efb7db01d751b54db20ccf00d"><div class="ttname"><a href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">dftfe::excDensityPositivityCheckTypes</a></div><div class="ttdeci">excDensityPositivityCheckTypes</div><div class="ttdef"><b>Definition</b> excDensityPositivityCheckTypes.h:6</div></div>
+<div class="ttc" id="anamespacedftfe_html_a954ce72efb7db01d751b54db20ccf00da3148d0720d4e71e66555af7d5c53dafa"><div class="ttname"><a href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da3148d0720d4e71e66555af7d5c53dafa">dftfe::excDensityPositivityCheckTypes::EXCEPTION_POSITIVE</a></div><div class="ttdeci">@ EXCEPTION_POSITIVE</div></div>
+<div class="ttc" id="anamespacedftfe_html_a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f"><div class="ttname"><a href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f">dftfe::excDensityPositivityCheckTypes::MAKE_POSITIVE</a></div><div class="ttdeci">@ MAKE_POSITIVE</div></div>
+<div class="ttc" id="anamespacedftfe_html_a954ce72efb7db01d751b54db20ccf00da6bf6e695293507a237fe65e10a4ba2e8"><div class="ttname"><a href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00da6bf6e695293507a237fe65e10a4ba2e8">dftfe::excDensityPositivityCheckTypes::NO_CHECK</a></div><div class="ttdeci">@ NO_CHECK</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/exc_manager_8h.html b/exc_manager_8h.html
new file mode 100644
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">excManager.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;xc.h&gt;</code><br />
+<code>#include &lt;<a class="el" href="exc_density_base_class_8h_source.html">excDensityBaseClass.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="exc_wavefunction_base_class_8h_source.html">excWavefunctionBaseClass.h</a>&gt;</code><br />
+</div>
+<p><a href="exc_manager_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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diff --git a/exc_manager_8h_source.html b/exc_manager_8h_source.html
new file mode 100644
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<!-- window showing the filter options -->
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+     onmouseover="return searchBox.OnSearchSelectShow()"
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">excManager.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="exc_manager_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef DFTFE_EXCMANAGER_H</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define DFTFE_EXCMANAGER_H</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;xc.h&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="exc_density_base_class_8h.html">excDensityBaseClass.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="exc_wavefunction_base_class_8h.html">excWavefunctionBaseClass.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{</div>
+<div class="foldopen" id="foldopen00026" data-start="{" data-end="};">
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html">   26</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1exc_manager.html">excManager</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  {</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">     * @brief Constructor</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#aa920e72cc6c3e25ead723ab1ca185d18">   33</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#aa920e72cc6c3e25ead723ab1ca185d18">excManager</a>();</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment"></span> </div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     * @brief  destructor</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a2c1c882fed406b750f88144231cc5a9b">   38</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#a2c1c882fed406b750f88144231cc5a9b">~excManager</a>();</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#ab757060667a98e7fe4bdf7b8991fe33e">   41</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#ab757060667a98e7fe4bdf7b8991fe33e">clear</a>();</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#afe95bcfcdb880be57fe39cc65c74d4a3">   45</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#afe95bcfcdb880be57fe39cc65c74d4a3">init</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> xc_id,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>         <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>         <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">exxFactor</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>         <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchange</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>         <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scaleExchangeFactor</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>         <span class="keywordtype">bool</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeCorrelation</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>         std::string  modelXCInputFile);</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    <a class="code hl_enumeration" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a184b92ea85cc12067e65004de966c368">   54</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#a184b92ea85cc12067e65004de966c368">getDensityBasedFamilyType</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <a class="code hl_enumeration" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a2c87a6c0f6fc4b892814c422ecdfac4a">   57</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#a2c87a6c0f6fc4b892814c422ecdfac4a">getWavefunctionBasedFamilyType</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    <a class="code hl_class" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a> *</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a5816a49dfd654776d02fd6f086d7e92f">   61</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#a5816a49dfd654776d02fd6f086d7e92f">getExcDensityObj</a>();</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <a class="code hl_class" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a> *</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#aa285dc0dc1c88ee87d037827f4754836">   64</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#aa285dc0dc1c88ee87d037827f4754836">getExcWavefunctionObj</a>();</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a> *</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a800046c51d5e1c7e8dd5129cfc55d918">   68</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#a800046c51d5e1c7e8dd5129cfc55d918">getExcDensityObj</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a> *</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a1c68b33e1927e8aaa7a75c3240f25298">   71</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_manager.html#a1c68b33e1927e8aaa7a75c3240f25298">getExcWavefunctionObj</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span> </div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">    /// objects for various exchange-correlations (from libxc package)</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a7fb0af37538a1ace097224b00f229b50">   76</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_variable" href="classdftfe_1_1exc_manager.html#a7fb0af37538a1ace097224b00f229b50">d_funcXPtr</a>;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a199ab9aacf7bb1a16820e8fbda1d76aa">   77</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">xc_func_type</a> *<a class="code hl_variable" href="classdftfe_1_1exc_manager.html#a199ab9aacf7bb1a16820e8fbda1d76aa">d_funcCPtr</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a0373d0ec7f9264f7bdd09accd83a927d">   79</a></span>    <a class="code hl_class" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a> *     <a class="code hl_variable" href="classdftfe_1_1exc_manager.html#a0373d0ec7f9264f7bdd09accd83a927d">d_excDensityObjPtr</a>;</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_manager.html#a3b91244f66e77473a0c459429cb72eca">   80</a></span>    <a class="code hl_class" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a> *<a class="code hl_variable" href="classdftfe_1_1exc_manager.html#a3b91244f66e77473a0c459429cb72eca">d_excWavefunctionObjPtr</a>;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>  };</div>
+</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_EXCMANAGER_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1exc_density_base_class_html"><div class="ttname"><a href="classdftfe_1_1exc_density_base_class.html">dftfe::excDensityBaseClass</a></div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:59</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html"><div class="ttname"><a href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></div><div class="ttdef"><b>Definition</b> excManager.h:27</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a0373d0ec7f9264f7bdd09accd83a927d"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a0373d0ec7f9264f7bdd09accd83a927d">dftfe::excManager::d_excDensityObjPtr</a></div><div class="ttdeci">excDensityBaseClass * d_excDensityObjPtr</div><div class="ttdef"><b>Definition</b> excManager.h:79</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a184b92ea85cc12067e65004de966c368"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a184b92ea85cc12067e65004de966c368">dftfe::excManager::getDensityBasedFamilyType</a></div><div class="ttdeci">densityFamilyType getDensityBasedFamilyType() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a199ab9aacf7bb1a16820e8fbda1d76aa"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a199ab9aacf7bb1a16820e8fbda1d76aa">dftfe::excManager::d_funcCPtr</a></div><div class="ttdeci">xc_func_type * d_funcCPtr</div><div class="ttdef"><b>Definition</b> excManager.h:77</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a1c68b33e1927e8aaa7a75c3240f25298"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a1c68b33e1927e8aaa7a75c3240f25298">dftfe::excManager::getExcWavefunctionObj</a></div><div class="ttdeci">const excWavefunctionBaseClass * getExcWavefunctionObj() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a2c1c882fed406b750f88144231cc5a9b"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a2c1c882fed406b750f88144231cc5a9b">dftfe::excManager::~excManager</a></div><div class="ttdeci">~excManager()</div><div class="ttdoc">destructor</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a2c87a6c0f6fc4b892814c422ecdfac4a"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a2c87a6c0f6fc4b892814c422ecdfac4a">dftfe::excManager::getWavefunctionBasedFamilyType</a></div><div class="ttdeci">wavefunctionFamilyType getWavefunctionBasedFamilyType() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a3b91244f66e77473a0c459429cb72eca"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a3b91244f66e77473a0c459429cb72eca">dftfe::excManager::d_excWavefunctionObjPtr</a></div><div class="ttdeci">excWavefunctionBaseClass * d_excWavefunctionObjPtr</div><div class="ttdef"><b>Definition</b> excManager.h:80</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a5816a49dfd654776d02fd6f086d7e92f"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a5816a49dfd654776d02fd6f086d7e92f">dftfe::excManager::getExcDensityObj</a></div><div class="ttdeci">excDensityBaseClass * getExcDensityObj()</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a7fb0af37538a1ace097224b00f229b50"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a7fb0af37538a1ace097224b00f229b50">dftfe::excManager::d_funcXPtr</a></div><div class="ttdeci">xc_func_type * d_funcXPtr</div><div class="ttdoc">objects for various exchange-correlations (from libxc package)</div><div class="ttdef"><b>Definition</b> excManager.h:76</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_a800046c51d5e1c7e8dd5129cfc55d918"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#a800046c51d5e1c7e8dd5129cfc55d918">dftfe::excManager::getExcDensityObj</a></div><div class="ttdeci">const excDensityBaseClass * getExcDensityObj() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_aa285dc0dc1c88ee87d037827f4754836"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#aa285dc0dc1c88ee87d037827f4754836">dftfe::excManager::getExcWavefunctionObj</a></div><div class="ttdeci">excWavefunctionBaseClass * getExcWavefunctionObj()</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_aa920e72cc6c3e25ead723ab1ca185d18"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#aa920e72cc6c3e25ead723ab1ca185d18">dftfe::excManager::excManager</a></div><div class="ttdeci">excManager()</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_ab757060667a98e7fe4bdf7b8991fe33e"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#ab757060667a98e7fe4bdf7b8991fe33e">dftfe::excManager::clear</a></div><div class="ttdeci">void clear()</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html_afe95bcfcdb880be57fe39cc65c74d4a3"><div class="ttname"><a href="classdftfe_1_1exc_manager.html#afe95bcfcdb880be57fe39cc65c74d4a3">dftfe::excManager::init</a></div><div class="ttdeci">void init(unsigned int xc_id, bool isSpinPolarized, unsigned int exxFactor, bool scaleExchange, unsigned int scaleExchangeFactor, bool computeCorrelation, std::string modelXCInputFile)</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></div><div class="ttdef"><b>Definition</b> excWavefunctionBaseClass.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aexc_density_base_class_8h_html"><div class="ttname"><a href="exc_density_base_class_8h.html">excDensityBaseClass.h</a></div></div>
+<div class="ttc" id="aexc_wavefunction_base_class_8h_html"><div class="ttname"><a href="exc_wavefunction_base_class_8h.html">excWavefunctionBaseClass.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a84a62c8946b5674c77a7d7d55de1be4b"><div class="ttname"><a href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">dftfe::densityFamilyType</a></div><div class="ttdeci">densityFamilyType</div><div class="ttdef"><b>Definition</b> excDensityBaseClass.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_html_aec9f58557c36d1bd23430bc23568c800"><div class="ttname"><a href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">dftfe::wavefunctionFamilyType</a></div><div class="ttdeci">wavefunctionFamilyType</div><div class="ttdef"><b>Definition</b> excWavefunctionBaseClass.h:24</div></div>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
+Enumerations</h2></td></tr>
+<tr class="memitem:aec9f58557c36d1bd23430bc23568c800" id="r_aec9f58557c36d1bd23430bc23568c800"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">dftfe::wavefunctionFamilyType</a> { <a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800ab50339a10e1de285ac99d4c3990b8693">dftfe::NONE</a>
+, <a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800aa78ddbc9f811a897f116a3d8a324a3a1">dftfe::SCALED_FOCK</a>
+, <a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800a499b1eab54c72369d29e962da3c6e59c">dftfe::HUBBARD</a>
+ }</td></tr>
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+  <div class="headertitle"><div class="title">excWavefunctionBaseClass.h</div></div>
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+<a href="exc_wavefunction_base_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef DFTFE_EXCWAVEFUNCTIONBASECLASS_H</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define DFTFE_EXCWAVEFUNCTIONBASECLASS_H</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span>{</div>
+<div class="foldopen" id="foldopen00023" data-start="{" data-end="};">
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">   23</a></span>  <span class="keyword">enum class</span> <a class="code hl_enumeration" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>  {</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800ab50339a10e1de285ac99d4c3990b8693">NONE</a>,</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800aa78ddbc9f811a897f116a3d8a324a3a1">SCALED_FOCK</a>,</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800a499b1eab54c72369d29e962da3c6e59c">HUBBARD</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  };</div>
+</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="foldopen" id="foldopen00030" data-start="{" data-end="};">
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_base_class.html">   30</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  {</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_base_class.html#aedada949ec36757aef0d9fa0764edf42">   33</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_base_class.html#aedada949ec36757aef0d9fa0764edf42">excWavefunctionBaseClass</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>);</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span> </div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_base_class.html#a98e3d223e71bb66fa177c753601b73ba">   35</a></span>    <span class="keyword">virtual</span> <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_base_class.html#a98e3d223e71bb66fa177c753601b73ba">~excWavefunctionBaseClass</a>();</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_base_class.html#a5290a31b8b9289da921fa5a12220d337">   38</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_base_class.html#a5290a31b8b9289da921fa5a12220d337">applyWaveFunctionDependentVxc</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_base_class.html#a8a585768d28efc491d74ea4824d7d989">   40</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_base_class.html#a8a585768d28efc491d74ea4824d7d989">updateWaveFunctionDependentVxc</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <span class="keyword">virtual</span> <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_base_class.html#af68e3fda8e202c167a35fadd778de170">   42</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_base_class.html#af68e3fda8e202c167a35fadd778de170">computeWaveFunctionDependentExcEnergy</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <a class="code hl_enumeration" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_base_class.html#a83fc31bce9a012e0466c8a282cbe7a1a">   45</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_base_class.html#a83fc31bce9a012e0466c8a282cbe7a1a">getWavefunctionBasedFamilyType</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span> </div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>  <span class="keyword">protected</span>:</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_base_class.html#a94d7a8affdc9deea29574d636898f6d5">   48</a></span>    <a class="code hl_enumeration" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a> <a class="code hl_variable" href="classdftfe_1_1exc_wavefunction_base_class.html#a94d7a8affdc9deea29574d636898f6d5">d_wavefunctionFamilyType</a>;</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_base_class.html#a059aa323a2a2f091e475a4acbce68169">   49</a></span>    <span class="keywordtype">bool</span>                   <a class="code hl_variable" href="classdftfe_1_1exc_wavefunction_base_class.html#a059aa323a2a2f091e475a4acbce68169">d_isSpinPolarized</a>;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>  };</div>
+</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_EXCWAVEFUNCTIONBASECLASS_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></div><div class="ttdef"><b>Definition</b> excWavefunctionBaseClass.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html_a059aa323a2a2f091e475a4acbce68169"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html#a059aa323a2a2f091e475a4acbce68169">dftfe::excWavefunctionBaseClass::d_isSpinPolarized</a></div><div class="ttdeci">bool d_isSpinPolarized</div><div class="ttdef"><b>Definition</b> excWavefunctionBaseClass.h:49</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html_a5290a31b8b9289da921fa5a12220d337"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html#a5290a31b8b9289da921fa5a12220d337">dftfe::excWavefunctionBaseClass::applyWaveFunctionDependentVxc</a></div><div class="ttdeci">virtual void applyWaveFunctionDependentVxc() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html_a83fc31bce9a012e0466c8a282cbe7a1a"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html#a83fc31bce9a012e0466c8a282cbe7a1a">dftfe::excWavefunctionBaseClass::getWavefunctionBasedFamilyType</a></div><div class="ttdeci">wavefunctionFamilyType getWavefunctionBasedFamilyType() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html_a8a585768d28efc491d74ea4824d7d989"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html#a8a585768d28efc491d74ea4824d7d989">dftfe::excWavefunctionBaseClass::updateWaveFunctionDependentVxc</a></div><div class="ttdeci">virtual void updateWaveFunctionDependentVxc() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html_a94d7a8affdc9deea29574d636898f6d5"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html#a94d7a8affdc9deea29574d636898f6d5">dftfe::excWavefunctionBaseClass::d_wavefunctionFamilyType</a></div><div class="ttdeci">wavefunctionFamilyType d_wavefunctionFamilyType</div><div class="ttdef"><b>Definition</b> excWavefunctionBaseClass.h:48</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html_a98e3d223e71bb66fa177c753601b73ba"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html#a98e3d223e71bb66fa177c753601b73ba">dftfe::excWavefunctionBaseClass::~excWavefunctionBaseClass</a></div><div class="ttdeci">virtual ~excWavefunctionBaseClass()</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html_aedada949ec36757aef0d9fa0764edf42"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html#aedada949ec36757aef0d9fa0764edf42">dftfe::excWavefunctionBaseClass::excWavefunctionBaseClass</a></div><div class="ttdeci">excWavefunctionBaseClass(bool isSpinPolarized)</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html_af68e3fda8e202c167a35fadd778de170"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html#af68e3fda8e202c167a35fadd778de170">dftfe::excWavefunctionBaseClass::computeWaveFunctionDependentExcEnergy</a></div><div class="ttdeci">virtual double computeWaveFunctionDependentExcEnergy() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_aec9f58557c36d1bd23430bc23568c800"><div class="ttname"><a href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">dftfe::wavefunctionFamilyType</a></div><div class="ttdeci">wavefunctionFamilyType</div><div class="ttdef"><b>Definition</b> excWavefunctionBaseClass.h:24</div></div>
+<div class="ttc" id="anamespacedftfe_html_aec9f58557c36d1bd23430bc23568c800a499b1eab54c72369d29e962da3c6e59c"><div class="ttname"><a href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800a499b1eab54c72369d29e962da3c6e59c">dftfe::wavefunctionFamilyType::HUBBARD</a></div><div class="ttdeci">@ HUBBARD</div></div>
+<div class="ttc" id="anamespacedftfe_html_aec9f58557c36d1bd23430bc23568c800aa78ddbc9f811a897f116a3d8a324a3a1"><div class="ttname"><a href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800aa78ddbc9f811a897f116a3d8a324a3a1">dftfe::wavefunctionFamilyType::SCALED_FOCK</a></div><div class="ttdeci">@ SCALED_FOCK</div></div>
+<div class="ttc" id="anamespacedftfe_html_aec9f58557c36d1bd23430bc23568c800ab50339a10e1de285ac99d4c3990b8693"><div class="ttname"><a href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800ab50339a10e1de285ac99d4c3990b8693">dftfe::wavefunctionFamilyType::NONE</a></div><div class="ttdeci">@ NONE</div></div>
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+<a href="#nested-classes">Classes</a> &#124;
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+  <div class="headertitle"><div class="title">excWavefunctionNoneClass.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;<a class="el" href="exc_wavefunction_base_class_8h_source.html">excWavefunctionBaseClass.h</a>&gt;</code><br />
+</div>
+<p><a href="exc_wavefunction_none_class_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html">dftfe::excWavefunctionNoneClass</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">excWavefunctionNoneClass.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="exc_wavefunction_none_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef DFTFE_EXCWAVEFUNCTIONNONECLASS_H</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define DFTFE_EXCWAVEFUNCTIONNONECLASS_H</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="exc_wavefunction_base_class_8h.html">excWavefunctionBaseClass.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>{</div>
+<div class="foldopen" id="foldopen00025" data-start="{" data-end="};">
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_none_class.html">   25</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1exc_wavefunction_none_class.html">excWavefunctionNoneClass</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1exc_wavefunction_base_class.html">excWavefunctionBaseClass</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>  {</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_none_class.html#a6b8be2a5fb57ff0ed99968fd8c015ce1">   28</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_none_class.html#a6b8be2a5fb57ff0ed99968fd8c015ce1">excWavefunctionNoneClass</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>);</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span> </div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_none_class.html#aaf4405c5e15b70d82bfe12b9642ccd65">   32</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_none_class.html#aaf4405c5e15b70d82bfe12b9642ccd65">applyWaveFunctionDependentVxc</a>() <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_none_class.html#aa2166320920b4fb3387f69a63df979a8">   34</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_none_class.html#aa2166320920b4fb3387f69a63df979a8">updateWaveFunctionDependentVxc</a>() <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1exc_wavefunction_none_class.html#aed45b4171bbd0bb8fefe5f84c6eb4dc0">   36</a></span>    <a class="code hl_function" href="classdftfe_1_1exc_wavefunction_none_class.html#aed45b4171bbd0bb8fefe5f84c6eb4dc0">computeWaveFunctionDependentExcEnergy</a>() <span class="keyword">const override</span>;</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  };</div>
+</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_EXCWAVEFUNCTIONNONECLASS_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_base_class_html"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_base_class.html">dftfe::excWavefunctionBaseClass</a></div><div class="ttdef"><b>Definition</b> excWavefunctionBaseClass.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_none_class_html"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_none_class.html">dftfe::excWavefunctionNoneClass</a></div><div class="ttdef"><b>Definition</b> excWavefunctionNoneClass.h:26</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_none_class_html_a6b8be2a5fb57ff0ed99968fd8c015ce1"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_none_class.html#a6b8be2a5fb57ff0ed99968fd8c015ce1">dftfe::excWavefunctionNoneClass::excWavefunctionNoneClass</a></div><div class="ttdeci">excWavefunctionNoneClass(bool isSpinPolarized)</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_none_class_html_aa2166320920b4fb3387f69a63df979a8"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_none_class.html#aa2166320920b4fb3387f69a63df979a8">dftfe::excWavefunctionNoneClass::updateWaveFunctionDependentVxc</a></div><div class="ttdeci">void updateWaveFunctionDependentVxc() const override</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_none_class_html_aaf4405c5e15b70d82bfe12b9642ccd65"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_none_class.html#aaf4405c5e15b70d82bfe12b9642ccd65">dftfe::excWavefunctionNoneClass::applyWaveFunctionDependentVxc</a></div><div class="ttdeci">void applyWaveFunctionDependentVxc() const override</div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_wavefunction_none_class_html_aed45b4171bbd0bb8fefe5f84c6eb4dc0"><div class="ttname"><a href="classdftfe_1_1exc_wavefunction_none_class.html#aed45b4171bbd0bb8fefe5f84c6eb4dc0">dftfe::excWavefunctionNoneClass::computeWaveFunctionDependentExcEnergy</a></div><div class="ttdeci">double computeWaveFunctionDependentExcEnergy() const override</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aexc_wavefunction_base_class_8h_html"><div class="ttname"><a href="exc_wavefunction_base_class_8h.html">excWavefunctionBaseClass.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+</div><!-- fragment --></div><!-- contents -->
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+<div class="header">
+  <div class="summary">
+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">fileReaders.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>Contains commonly used I/O file utils functions.  
+<a href="#details">More...</a></p>
+<div class="textblock"><code>#include &lt;string&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;mpi.h&gt;</code><br />
+</div>
+<p><a href="file_readers_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+<tr class="memdesc:namespacedftfe_1_1dft_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains repeatedly used functions in the KSDFT calculations. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
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+<tr class="memdesc:a8c6d0d0249775853719a1e599f8fa707"><td class="mdescLeft">&#160;</td><td class="mdescRight">Read from file containing only double data in columns.  <br /></td></tr>
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+<tr class="memdesc:afdf53b76635604e4d222e23d82c54a95"><td class="mdescLeft">&#160;</td><td class="mdescRight">copy file.  <br /></td></tr>
+<tr class="separator:afdf53b76635604e4d222e23d82c54a95"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afbe78d7b628af457584ee707df366389" id="r_afbe78d7b628af457584ee707df366389"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1dft_utils.html#afbe78d7b628af457584ee707df366389">dftfe::dftUtils::verifyCheckpointFileExists</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">filename</a>)</td></tr>
+<tr class="memdesc:afbe78d7b628af457584ee707df366389"><td class="mdescLeft">&#160;</td><td class="mdescRight">Verify if checkpoint file exists.  <br /></td></tr>
+<tr class="separator:afbe78d7b628af457584ee707df366389"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Contains commonly used I/O file utils functions. </p>
+<dl class="section author"><dt>Author</dt><dd>Shiva Rudraraju, Phani Motamarri, Sambit Das </dd></dl>
+</div></div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<title>DFT-FE: workspace/include/fileReaders.h Source File</title>
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+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">fileReaders.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="file_readers_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment"></span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">/** @file fileReaders.h</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment"> *  @brief Contains commonly used I/O file utils functions</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="comment"> *  @author Shiva Rudraraju, Phani Motamarri, Sambit Das</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#ifndef fileReaders_H_</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#define fileReaders_H_</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;string&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>{</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keyword">namespace </span>dftUtils</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     * @brief Read from file containing only double data in columns.</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     * @param[in] numColumns number of data columsn in the file to be read</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     * @param[out] data output double data in [rows][columns] format</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @param[in] fileName</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a8c6d0d0249775853719a1e599f8fa707">   41</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a8c6d0d0249775853719a1e599f8fa707">readFile</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numColumns</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>             std::vector&lt;std::vector&lt;double&gt;&gt; &amp;data,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>             <span class="keyword">const</span> std::string &amp;               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @brief Read from file containing only double data in columns.</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a9cd072ebfa9f0046d25fb14684398796">   48</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a9cd072ebfa9f0046d25fb14684398796">readPsiFile</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numColumns</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>                std::vector&lt;std::vector&lt;double&gt;&gt; &amp;data,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>                <span class="keyword">const</span> std::string &amp;               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>);</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment"></span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * @brief Write data into file containing only double data in rows and columns.</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * @param[in] data input double data in [rows][columns] format</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * @param[in] fileName</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * @param[in] mpi_comm_parent parent communicator</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#ab7d8213bb53782772df6daaaddcc3fc5">   60</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#ab7d8213bb53782772df6daaaddcc3fc5">writeDataIntoFile</a>(<span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;data,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>                      <span class="keyword">const</span> std::string &amp;                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>                      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>);</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment"></span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @brief Write data into file containing only double data in rows and columns.</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * @param[in] data input double data in [rows][columns] format</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * @param[in] fileName</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#a9ba81968d244114bab6bbaccbe64bdfd">   71</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#ab7d8213bb53782772df6daaaddcc3fc5">writeDataIntoFile</a>(<span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;data,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>                      <span class="keyword">const</span> std::string &amp;                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>);</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment"></span> </div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * @brief Read from file containing only integer data in columns.</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#aa5f6ccd68e9c4b58e055d60cf7d639fc">   78</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#aa5f6ccd68e9c4b58e055d60cf7d639fc">readRelaxationFlagsFile</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numColumns</a>,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>                            std::vector&lt;std::vector&lt;int&gt;&gt; &amp;   data,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>                            std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceData</a>,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>                            <span class="keyword">const</span> std::string &amp;               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>);</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment"></span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     * @brief Move/rename checkpoint file.</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#ab276c85aa00451fe23367a4bda8b48c2">   87</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#ab276c85aa00451fe23367a4bda8b48c2">moveFile</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">old_name</a>, <span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">new_name</a>);</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment"></span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * @brief copy file.</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#afdf53b76635604e4d222e23d82c54a95">   93</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#afdf53b76635604e4d222e23d82c54a95">copyFile</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pathold</a>, <span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pathnew</a>);</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment"></span> </div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * @brief Verify if checkpoint file exists.</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1dft_utils.html#afbe78d7b628af457584ee707df366389">   99</a></span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#afbe78d7b628af457584ee707df366389">verifyCheckpointFileExists</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">filename</a>);</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>  }; <span class="comment">// namespace dftUtils</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a8c6d0d0249775853719a1e599f8fa707"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a8c6d0d0249775853719a1e599f8fa707">dftfe::dftUtils::readFile</a></div><div class="ttdeci">void readFile(const unsigned int numColumns, std::vector&lt; std::vector&lt; double &gt; &gt; &amp;data, const std::string &amp;fileName)</div><div class="ttdoc">Read from file containing only double data in columns.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a9cd072ebfa9f0046d25fb14684398796"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a9cd072ebfa9f0046d25fb14684398796">dftfe::dftUtils::readPsiFile</a></div><div class="ttdeci">int readPsiFile(const unsigned int numColumns, std::vector&lt; std::vector&lt; double &gt; &gt; &amp;data, const std::string &amp;fileName)</div><div class="ttdoc">Read from file containing only double data in columns.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_aa5f6ccd68e9c4b58e055d60cf7d639fc"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#aa5f6ccd68e9c4b58e055d60cf7d639fc">dftfe::dftUtils::readRelaxationFlagsFile</a></div><div class="ttdeci">void readRelaxationFlagsFile(const unsigned int numColumns, std::vector&lt; std::vector&lt; int &gt; &gt; &amp;data, std::vector&lt; std::vector&lt; double &gt; &gt; &amp;forceData, const std::string &amp;fileName)</div><div class="ttdoc">Read from file containing only integer data in columns.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_ab276c85aa00451fe23367a4bda8b48c2"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#ab276c85aa00451fe23367a4bda8b48c2">dftfe::dftUtils::moveFile</a></div><div class="ttdeci">void moveFile(const std::string &amp;old_name, const std::string &amp;new_name)</div><div class="ttdoc">Move/rename checkpoint file.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_ab7d8213bb53782772df6daaaddcc3fc5"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#ab7d8213bb53782772df6daaaddcc3fc5">dftfe::dftUtils::writeDataIntoFile</a></div><div class="ttdeci">void writeDataIntoFile(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;data, const std::string &amp;fileName, const MPI_Comm &amp;mpi_comm_parent)</div><div class="ttdoc">Write data into file containing only double data in rows and columns.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_afbe78d7b628af457584ee707df366389"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#afbe78d7b628af457584ee707df366389">dftfe::dftUtils::verifyCheckpointFileExists</a></div><div class="ttdeci">void verifyCheckpointFileExists(const std::string &amp;filename)</div><div class="ttdoc">Verify if checkpoint file exists.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_afdf53b76635604e4d222e23d82c54a95"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#afdf53b76635604e4d222e23d82c54a95">dftfe::dftUtils::copyFile</a></div><div class="ttdeci">void copyFile(const std::string &amp;pathold, const std::string &amp;pathnew)</div><div class="ttdoc">copy file.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+</div><!-- fragment --></div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- end header part -->
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">force.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="vself_bins_manager_8h_source.html">vselfBinsManager.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="constants_8h_source.html">constants.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="mesh_movement_gaussian_8h_source.html">meshMovementGaussian.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="dftd_8h_source.html">dftd.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="oncv_class_8h_source.html">oncvClass.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_atomic_centered_non_local_operator_8h_source.html">AtomicCenteredNonLocalOperator.h</a>&gt;</code><br />
+</div>
+<p><a href="force_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1force_class.html">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">computes configurational forces in KSDFT  <a href="classdftfe_1_1force_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">force.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="force_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a1d36a89b82e9854f2cc09882b337012b">    1</a></span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef force_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define force_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="vself_bins_manager_8h.html">vselfBinsManager.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="mesh_movement_gaussian_8h.html">meshMovementGaussian.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="dftd_8h.html">dftd.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="oncv_class_8h.html">oncvClass.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;<a class="code" href="_atomic_centered_non_local_operator_8h.html">AtomicCenteredNonLocalOperator.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span> </div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>{</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="comment">// forward declaration</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> T1, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> T2, dftfe::utils::MemorySpace memory&gt;</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_class.html">dftClass</a>;</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment"></span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">   * @brief computes configurational forces in KSDFT</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   * This class computes and stores the configurational forces corresponding to</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">   * geometry optimization. It uses the formulation in the paper by Motamarri</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">   * et.al. (https://link.aps.org/doi/10.1103/PhysRevB.97.165132) which provides</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">   * an unified approach to atomic forces corresponding to internal atomic</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">   * relaxation and cell stress corresponding to cell relaxation.</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>            <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>            <a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;</div>
+<div class="foldopen" id="foldopen00051" data-start="{" data-end="};">
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html">   51</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1force_class.html">forceClass</a></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>  {</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    <span class="keyword">friend</span> <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_class.html">dftClass</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">    /** @brief Constructor.</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     *  @param _dftPtr pointer to dftClass</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     *  @param mpi_comm_parent parent mpi_communicator</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     *  @param mpi_comm_domain domain decomposition mpi_communicator</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a14b0b7000a00710a35dd8327e806fa74">   62</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a14b0b7000a00710a35dd8327e806fa74">forceClass</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftClass&lt;FEOrder, FEOrderElectro, memorySpace&gt;</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_dftPtr</a>,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>               <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>               <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>               <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment"></span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">    /** @brief initializes data structures inside forceClass assuming unmoved triangulation.</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     *  initUnmoved is the first step of the initialization/reinitialization of</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * force class when starting from a new unmoved triangulation. It creates</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * the dofHandler with linear finite elements and three components</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * corresponding to the three force components. It also creates the</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * corresponding constraint matrices which is why an unmoved triangulation</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     * is necessary. Finally this function also initializes the gaussianMovePar</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * data member.</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     *  @param triangulation reference to unmoved triangulation where the mesh nodes have not</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     *  been manually moved.</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     *  @param isElectrostaticsMesh boolean parameter specifying whether this triangulatio is to be used for</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     *  for the electrostatics part of the configurational force.</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a384f85ba12982346cfd0870e49439846">   84</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a384f85ba12982346cfd0870e49439846">initUnmoved</a>(<span class="keyword">const</span> dealii::Triangulation&lt;3, 3&gt; &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>                <span class="keyword">const</span> dealii::Triangulation&lt;3, 3&gt; &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">serialTriangulation</a>,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>                <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                <span class="keyword">const</span> <span class="keywordtype">bool</span>                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isElectrostaticsMesh</a>);</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment"></span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">    /** @brief initializes data structures inside forceClass which depend on the moved mesh.</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     *  initMoved is the second step (first step call initUnmoved) of the</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * initialization/reinitialization of force class when starting from a new</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     * mesh, and the first step when recomputing forces on a perturbed mesh.</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     * initMoved assumes that the triangulation whose reference was passed to</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     * the forceClass object in the initUnmoved call now has its nodes moved</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * such that all atomic positions lie on nodes.</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#adad153c519abad59aa25cab0b7de7e21">  101</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#adad153c519abad59aa25cab0b7de7e21">initMoved</a>(</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      std::vector&lt;<span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerVectorMatrixFree</a>,</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      std::vector&lt;<span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; *&gt;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>        &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintsVectorMatrixFree</a>,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isElectrostaticsMesh</a>);</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment"></span> </div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">    /** @brief initializes and precomputes pseudopotential related data structuers required for configurational force</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     *  and stress computation.</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     *  This function is only activated for pseudopotential calculations and is</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     * currently called when initializing/reinitializing the dftClass object.</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * This function initializes and precomputes the pseudopotential</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     * datastructures for local and non-local parts. Separate internal function</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * calls are made for KB and ONCV projectors.</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#add8242f2c10d9a7e33a959228e155cff">  119</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#add8242f2c10d9a7e33a959228e155cff">initPseudoData</a>();</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment"></span> </div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">    /** @brief computes the configurational force on all atoms corresponding to a Gaussian generator,</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     *  which represents perturbation of the underlying space.</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">     *  The Gaussian generator is taken to be exp(-d_gaussianConstant*r^2), r</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">     * being the distance from the atom. Currently d_gaussianConstant is</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     * hardcoded to be 4.0. To get the computed atomic forces use getAtomsForces</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a289d10877381adba3597723949aaeeb4">  131</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a289d10877381adba3597723949aaeeb4">computeAtomsForces</a>(</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a> &amp;         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dispersionCorr</a>,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIdElectro</a>,</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>,</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutElectro</a>,</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValues</a>,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoOutValues</a>,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreValues</a>,</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>        &amp;                                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>,</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>        &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtomsElectro</a>,</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hangingPlusPBCConstraintsElectro</a>,</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>);</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment"></span> </div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">    /** @brief returns a copy of the configurational force on all global atoms.</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">     *  computeAtomsForces must be called prior to this function call.</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">     *  @return std::vector&lt;double&gt; flattened array of the configurational force on all atoms,</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">     *  the three force components on each atom being the leading dimension.</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">     * Units- Hartree/Bohr</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a561a0d1c86dc8af0ef9861f17615f26c">  175</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a561a0d1c86dc8af0ef9861f17615f26c">getAtomsForces</a>();</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment"></span> </div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">    /** @brief prints the currently stored configurational forces on atoms and the Gaussian generator constant</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">     *  used to compute them.</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#afe454b4a084001b8f063505a701c5f75">  183</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#afe454b4a084001b8f063505a701c5f75">printAtomsForces</a>();</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment"></span> </div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">    /** @brief Update force generator Gaussian constant.</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>    <span class="comment">// void updateGaussianConstant(const double newGaussianConstant);</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment"></span> </div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">    /** @brief computes the configurational stress on the domain corresponding to</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">     *  affine deformation of the periodic cell.</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">     *  This function cannot be called for fully non-periodic calculations.</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#aa19c28a56fed696796af7ba3b8a5b9ef">  199</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#aa19c28a56fed696796af7ba3b8a5b9ef">computeStress</a>(</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a> &amp;         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dispersionCorr</a>,</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIdElectro</a>,</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>,</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutElectro</a>,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValues</a>,</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoOutValues</a>,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>,</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtomsElectro</a>,</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreValues</a>,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>        &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hangingPlusPBCConstraintsElectro</a>,</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>);</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment"></span> </div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">    /** @brief prints the currently stored configurational stress tensor.</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a52cd02f7190c7df0a35accb7f5563b75">  239</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a52cd02f7190c7df0a35accb7f5563b75">printStress</a>();</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment"></span> </div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment">    /** @brief returns a copy of the current stress tensor value.</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment">     *  computeStress must be call prior to this function call.</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">     *  @return dealii::Tensor&lt;2,3,double&gt;  second order stress Tensor in Hartree/Bohr^3</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>    dealii::Tensor&lt;2, 3, double&gt;</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a89300d1cc577e78e381e29426a8e981f">  248</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a89300d1cc577e78e381e29426a8e981f">getStress</a>();</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="comment"></span> </div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment">    /** @brief get the value of Gaussian generator parameter (d_gaussianConstant).</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">     * Gaussian generator: Gamma(r)= exp(-d_gaussianConstant*r^2).</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>    <span class="comment">// double getGaussianGeneratorParameter() const;</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span> </div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">    /** @brief Locates and stores the global dof indices of d_dofHandlerForce whose cooridinates match</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">     *  with the atomic positions.</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">     *  @return void.</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a62018391fc6cd3b2ea1c19b8d6b02e90">  263</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a62018391fc6cd3b2ea1c19b8d6b02e90">locateAtomCoreNodesForce</a>(<span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerForce</a>,</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>                             <span class="keyword">const</span> dealii::IndexSet &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">locally_owned_dofsForce</a>,</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>                             std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;,</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>                                      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomsForceDofs</a>);</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span> </div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a1bf2297f8ea44ad0858b987dabb0702a">  269</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a1bf2297f8ea44ad0858b987dabb0702a">createBinObjectsForce</a>(</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;            dofHandler,</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerForce</a>,</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hangingPlusPBCConstraints</a>,</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>,</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>      std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt;&gt;</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellsVselfBallsDofHandler</a>,</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span>      std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt;&gt;</div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellsVselfBallsDofHandlerForce</a>,</div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>      std::vector&lt;std::map&lt;dealii::CellId, unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellsVselfBallsClosestAtomIdDofHandler</a>,</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>      std::map&lt;unsigned int, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AtomIdBinIdLocalDofHandler</a>,</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>      std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator,</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span>                           std::vector&lt;unsigned int&gt;&gt;&gt;</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellFacesVselfBallSurfacesDofHandler</a>,</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>      std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator,</div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span>                           std::vector&lt;unsigned int&gt;&gt;&gt;</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellFacesVselfBallSurfacesDofHandlerForce</a>);</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span> </div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a2842351f2741f6edacd137b2c2e13ac8">  289</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a2842351f2741f6edacd137b2c2e13ac8">configForceLinFEInit</a>(</div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>);</div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span> </div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#afa2ea536e29cb75ad160235f1b809d3d">  294</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#afa2ea536e29cb75ad160235f1b809d3d">configForceLinFEFinalize</a>();</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span> </div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a18b750d31d30f24e50d9b3f08164082f">  297</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a18b750d31d30f24e50d9b3f08164082f">computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE</a>(</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIdElectro</a>,</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>,</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutElectro</a>,</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValues</a>,</div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoOutValues</a>,</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreValues</a>,</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>        &amp;                                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>,</div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span>        &amp;                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtomsElectro</a>,</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>);</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span> </div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a5b6229382c439086ea7bcff3d6d432d0">  331</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a5b6229382c439086ea7bcff3d6d432d0">computeConfigurationalForceEEshelbyEElectroPhiTot</a>(</div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>,</div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIdElectro</a>,</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutElectro</a>,</div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValues</a>,</div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValues</a>,</div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>,</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span>        &amp;                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtomsElectro</a>,</div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>);</div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span> </div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ac30a961cd15b4731246d3f814ccd595e">  352</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#ac30a961cd15b4731246d3f814ccd595e">computeConfigurationalForcePhiExtLinFE</a>();</div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span> </div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a2c29256e4705b43622af0f73cb3c7f37">  355</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a2c29256e4705b43622af0f73cb3c7f37">computeConfigurationalForceEselfLinFE</a>(</div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerElectro</a>,</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>,</div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>,</div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>);</div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span> </div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a6661a80d363012653f41add13aac4619">  362</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a6661a80d363012653f41add13aac4619">computeConfigurationalForceEselfNoSurfaceLinFE</a>();</div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span> </div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a6af45423fcb64c23b82bdea992226d8a">  365</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a6af45423fcb64c23b82bdea992226d8a">computeConfigurationalForceTotalLinFE</a>(</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIdElectro</a>,</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>,</div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutElectro</a>,</div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValues</a>,</div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoOutValues</a>,</div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreValues</a>,</div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span>        &amp;                                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>,</div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span>        &amp;                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtomsElectro</a>,</div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>);</div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span> </div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ab469d7e8b6ef893de79c06aec80e8f6a">  399</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#ab469d7e8b6ef893de79c06aec80e8f6a">FPSPLocalGammaAtomsElementalContribution</a>(</div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span>      std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span>        &amp;                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionFPSPLocalGammaAtoms</a>,</div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span>      dealii::FEValues&lt;3&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feValues</a>,</div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span>      dealii::FEFaceValues&lt;3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feFaceValues</a>,</div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span>      dealii::FEEvaluation&lt;3,</div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span>                           1,</div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span>                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_num1DQuadLPSP&lt;FEOrder&gt;</a>() * <a class="code hl_function" href="namespacedftfe.html#ade137f80833458700db8be2681468570">C_numCopies1DQuadLPSP</a>(),</div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span>                           3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoQuads</a>,</div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoQuads</a>,</div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span>        &amp;                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtoms</a>,</div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>,</div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span>      <span class="keyword">const</span> std::vector&lt;std::map&lt;dealii::CellId, unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellsVselfBallsClosestAtomIdDofHandler</a>);</div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span> </div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a27ce759c41077b9232c80ae9825d7ec4">  422</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a27ce759c41077b9232c80ae9825d7ec4">FPhiTotSmearedChargesGammaAtomsElementalContribution</a>(</div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>      std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionSmearedChargesGammaAtoms</a>,</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span>      dealii::FEEvaluation&lt;3, -1, 1, 3&gt; &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiTotQuads</a>,</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span>      <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nonTrivialAtomIdsMacroCell</a>,</div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;int&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtoms</a>,</div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedbQuads</a>);</div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span> </div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ac7a6b13b799ce3a8d6ea4de02ce9bae0">  436</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#ac7a6b13b799ce3a8d6ea4de02ce9bae0">FVselfSmearedChargesGammaAtomsElementalContribution</a>(</div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span>      std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionSmearedChargesGammaAtoms</a>,</div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span>      dealii::FEEvaluation&lt;3, -1, 1, 3&gt; &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span>        &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradVselfBinQuads</a>,</div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span>      <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nonTrivialAtomIdsMacroCell</a>,</div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;int&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtoms</a>,</div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedbQuads</a>);</div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span> </div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno">  450</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a5a0d4d6108e9caffd3ff9862b5444543">  451</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a5a0d4d6108e9caffd3ff9862b5444543">FNonlinearCoreCorrectionGammaAtomsElementalContribution</a>(</div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>      std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionFNonlinearCoreCorrectionGammaAtoms</a>,</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span>      dealii::FEEvaluation&lt;</div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span>        3,</div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span>        1,</div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span>        <a class="code hl_function" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_rhoNodalPolyOrder&lt;FEOrder, FEOrderElectro&gt;</a>()&gt;(),</div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span>        3&gt; &amp;                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vxcQuads</a>,</div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>);</div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span> </div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span> </div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ae0ce682396c01b28d8d9701be7c99227">  468</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#ae0ce682396c01b28d8d9701be7c99227">FNonlinearCoreCorrectionGammaAtomsElementalContribution</a>(</div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span>      std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionFNonlinearCoreCorrectionGammaAtoms</a>,</div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span>      dealii::FEEvaluation&lt;</div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span>        3,</div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>        1,</div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span>        <a class="code hl_function" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_rhoNodalPolyOrder&lt;FEOrder, FEOrderElectro&gt;</a>()&gt;(),</div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span>        3&gt; &amp;                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRho</a>,</div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno">  480</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>);</div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span> </div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a6f338532c0a381c9c13c3b7c62dc3fe0">  485</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a6f338532c0a381c9c13c3b7c62dc3fe0">FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized</a>(</div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno">  486</span>      std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionFNonlinearCoreCorrectionGammaAtoms</a>,</div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span>      dealii::FEEvaluation&lt;</div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno">  489</span>        3,</div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span>        1,</div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno">  491</span>        <a class="code hl_function" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_rhoNodalPolyOrder&lt;FEOrder, FEOrderElectro&gt;</a>()&gt;(),</div>
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno">  492</span>        3&gt; &amp;                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vxcQuadsSpin0</a>,</div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno">  498</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vxcQuadsSpin1</a>,</div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno">  501</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin0</a>,</div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno">  502</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno">  503</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno">  504</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin1</a>,</div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno">  505</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno">  506</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno">  509</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span>        &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isXCGGA</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno">  512</span> </div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#af92c2aed2fe12b37821f91467bcf454d">  514</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#af92c2aed2fe12b37821f91467bcf454d">distributeForceContributionFPSPLocalGammaAtoms</a>(</div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionFPSPLocalGammaAtoms</a>,</div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span>      <span class="keyword">const</span> std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>&gt;</div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span>        &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomsForceDofs</a>,</div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintsNoneForce</a>,</div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno">  520</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">configForceVectorLinFE</a>);</div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno">  521</span> </div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a9d1d00f812ff11a9595a931cc5d30120">  523</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a9d1d00f812ff11a9595a931cc5d30120">accumulateForceContributionGammaAtomsFloating</a>(</div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span>        &amp;                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionLocalGammaAtoms</a>,</div>
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno">  526</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">accumForcesVector</a>);</div>
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno">  527</span> </div>
+<div class="line"><a id="l00528" name="l00528"></a><span class="lineno">  528</span> </div>
+<div class="line"><a id="l00529" name="l00529"></a><span class="lineno">  529</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00530" name="l00530"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a57c273d5e3ceed5fc754068a4ef89bf1">  530</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a57c273d5e3ceed5fc754068a4ef89bf1">FnlGammaAtomsElementalContribution</a>(</div>
+<div class="line"><a id="l00531" name="l00531"></a><span class="lineno">  531</span>      std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00532" name="l00532"></a><span class="lineno">  532</span>        &amp;                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionFnlGammaAtoms</a>,</div>
+<div class="line"><a id="l00533" name="l00533"></a><span class="lineno">  533</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00534" name="l00534"></a><span class="lineno">  534</span>      dealii::FEEvaluation&lt;3,</div>
+<div class="line"><a id="l00535" name="l00535"></a><span class="lineno">  535</span>                           1,</div>
+<div class="line"><a id="l00536" name="l00536"></a><span class="lineno">  536</span>                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_num1DQuadNLPSP&lt;FEOrder&gt;</a>() *</div>
+<div class="line"><a id="l00537" name="l00537"></a><span class="lineno">  537</span>                             <a class="code hl_function" href="namespacedftfe.html#a7c7b12a9d172ba6c66e1918f2211bbaf">C_numCopies1DQuadNLPSP</a>(),</div>
+<div class="line"><a id="l00538" name="l00538"></a><span class="lineno">  538</span>                           3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEvalNLP</a>,</div>
+<div class="line"><a id="l00539" name="l00539"></a><span class="lineno">  539</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00540" name="l00540"></a><span class="lineno">  540</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellIdToCellNumberMap</a>,</div>
+<div class="line"><a id="l00541" name="l00541"></a><span class="lineno">  541</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifdef</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">USE_COMPLEX</a></div>
+<div class="line"><a id="l00542" name="l00542"></a><span class="lineno">  542</span>      <span class="keyword">const</span> std::vector&lt;dataTypes::number&gt;</div>
+<div class="line"><a id="l00543" name="l00543"></a><span class="lineno">  543</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">projectorKetTimesPsiTimesVTimesPartOccContractionPsiQuadsFlattened</a>,</div>
+<div class="line"><a id="l00544" name="l00544"></a><span class="lineno">  544</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endif</a></div>
+<div class="line"><a id="l00545" name="l00545"></a><span class="lineno">  545</span>      <span class="keyword">const</span> std::vector&lt;dataTypes::number&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zetaDeltaVQuadsFlattened</a>,</div>
+<div class="line"><a id="l00546" name="l00546"></a><span class="lineno">  546</span>      <span class="keyword">const</span> std::vector&lt;dataTypes::number&gt; &amp;</div>
+<div class="line"><a id="l00547" name="l00547"></a><span class="lineno">  547</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened</a>);</div>
+<div class="line"><a id="l00548" name="l00548"></a><span class="lineno">  548</span> </div>
+<div class="line"><a id="l00549" name="l00549"></a><span class="lineno">  549</span> </div>
+<div class="line"><a id="l00550" name="l00550"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ab8307626a162a73df1210865551ff53a">  550</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1force_class.html#ab8307626a162a73df1210865551ff53a">FnlGammaxElementalContribution</a>(</div>
+<div class="line"><a id="l00551" name="l00551"></a><span class="lineno">  551</span>      dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00552" name="l00552"></a><span class="lineno">  552</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FVectQuads</a>,</div>
+<div class="line"><a id="l00553" name="l00553"></a><span class="lineno">  553</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;                     matrixFreeData,</div>
+<div class="line"><a id="l00554" name="l00554"></a><span class="lineno">  554</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numQuadPoints</a>,</div>
+<div class="line"><a id="l00555" name="l00555"></a><span class="lineno">  555</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00556" name="l00556"></a><span class="lineno">  556</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellIdToCellNumberMap</a>,</div>
+<div class="line"><a id="l00557" name="l00557"></a><span class="lineno">  557</span>      <span class="keyword">const</span> std::vector&lt;dataTypes::number&gt; &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zetaDeltaVQuadsFlattened</a>,</div>
+<div class="line"><a id="l00558" name="l00558"></a><span class="lineno">  558</span>      <span class="keyword">const</span> std::vector&lt;dataTypes::number&gt; &amp;</div>
+<div class="line"><a id="l00559" name="l00559"></a><span class="lineno">  559</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened</a>);</div>
+<div class="line"><a id="l00560" name="l00560"></a><span class="lineno">  560</span> </div>
+<div class="line"><a id="l00561" name="l00561"></a><span class="lineno">  561</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00562" name="l00562"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a51d92c2bcfe34d233d86dac3b01ac9e8">  562</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a51d92c2bcfe34d233d86dac3b01ac9e8">distributeForceContributionFnlGammaAtoms</a>(</div>
+<div class="line"><a id="l00563" name="l00563"></a><span class="lineno">  563</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00564" name="l00564"></a><span class="lineno">  564</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceContributionFnlGammaAtoms</a>);</div>
+<div class="line"><a id="l00565" name="l00565"></a><span class="lineno">  565</span> </div>
+<div class="line"><a id="l00566" name="l00566"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a72c6d9d107c5def20b29a335f2376456">  566</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1force_class.html#a72c6d9d107c5def20b29a335f2376456">stressEnlElementalContribution</a>(</div>
+<div class="line"><a id="l00567" name="l00567"></a><span class="lineno">  567</span>      dealii::Tensor&lt;2, 3, double&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">stressContribution</a>,</div>
+<div class="line"><a id="l00568" name="l00568"></a><span class="lineno">  568</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;         matrixFreeData,</div>
+<div class="line"><a id="l00569" name="l00569"></a><span class="lineno">  569</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numQuadPoints</a>,</div>
+<div class="line"><a id="l00570" name="l00570"></a><span class="lineno">  570</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jxwQuadsSubCells</a>,</div>
+<div class="line"><a id="l00571" name="l00571"></a><span class="lineno">  571</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00572" name="l00572"></a><span class="lineno">  572</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellIdToCellNumberMap</a>,</div>
+<div class="line"><a id="l00573" name="l00573"></a><span class="lineno">  573</span>      <span class="keyword">const</span> std::vector&lt;dataTypes::number&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zetalmDeltaVlProductDistImageAtoms</a>,</div>
+<div class="line"><a id="l00574" name="l00574"></a><span class="lineno">  574</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifdef</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">USE_COMPLEX</a></div>
+<div class="line"><a id="l00575" name="l00575"></a><span class="lineno">  575</span>      <span class="keyword">const</span> std::vector&lt;dataTypes::number&gt;</div>
+<div class="line"><a id="l00576" name="l00576"></a><span class="lineno">  576</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">projectorKetTimesPsiTimesVTimesPartOccContractionPsiQuadsFlattened</a>,</div>
+<div class="line"><a id="l00577" name="l00577"></a><span class="lineno">  577</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endif</a></div>
+<div class="line"><a id="l00578" name="l00578"></a><span class="lineno">  578</span>      <span class="keyword">const</span> std::vector&lt;dataTypes::number&gt;</div>
+<div class="line"><a id="l00579" name="l00579"></a><span class="lineno">  579</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened</a>,</div>
+<div class="line"><a id="l00580" name="l00580"></a><span class="lineno">  580</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isSpinPolarized</a>);</div>
+<div class="line"><a id="l00581" name="l00581"></a><span class="lineno">  581</span> </div>
+<div class="line"><a id="l00582" name="l00582"></a><span class="lineno">  582</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00583" name="l00583"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a0c1baf34cf773178c7f2b651eeeb5dfd">  583</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a0c1baf34cf773178c7f2b651eeeb5dfd">computeAtomsForcesGaussianGenerator</a>(</div>
+<div class="line"><a id="l00584" name="l00584"></a><span class="lineno">  584</span>      <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">allowGaussianOverlapOnAtoms</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00585" name="l00585"></a><span class="lineno">  585</span> </div>
+<div class="line"><a id="l00586" name="l00586"></a><span class="lineno">  586</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00587" name="l00587"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a850c9d90e38060347cda17702e36e071">  587</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a850c9d90e38060347cda17702e36e071">computeFloatingAtomsForces</a>();</div>
+<div class="line"><a id="l00588" name="l00588"></a><span class="lineno">  588</span> </div>
+<div class="line"><a id="l00589" name="l00589"></a><span class="lineno">  589</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00590" name="l00590"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ac209810cecc13ce01f99b0ecea551262">  590</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#ac209810cecc13ce01f99b0ecea551262">computeStressEself</a>(</div>
+<div class="line"><a id="l00591" name="l00591"></a><span class="lineno">  591</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerElectro</a>,</div>
+<div class="line"><a id="l00592" name="l00592"></a><span class="lineno">  592</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>,</div>
+<div class="line"><a id="l00593" name="l00593"></a><span class="lineno">  593</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>,</div>
+<div class="line"><a id="l00594" name="l00594"></a><span class="lineno">  594</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>);</div>
+<div class="line"><a id="l00595" name="l00595"></a><span class="lineno">  595</span> </div>
+<div class="line"><a id="l00596" name="l00596"></a><span class="lineno">  596</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00597" name="l00597"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a9c1284f33dc5fadd746f0e9c732cddd4">  597</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#a9c1284f33dc5fadd746f0e9c732cddd4">computeStressEEshelbyEPSPEnlEk</a>(</div>
+<div class="line"><a id="l00598" name="l00598"></a><span class="lineno">  598</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00599" name="l00599"></a><span class="lineno">  599</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00600" name="l00600"></a><span class="lineno">  600</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00601" name="l00601"></a><span class="lineno">  601</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIdElectro</a>,</div>
+<div class="line"><a id="l00602" name="l00602"></a><span class="lineno">  602</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>,</div>
+<div class="line"><a id="l00603" name="l00603"></a><span class="lineno">  603</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l00604" name="l00604"></a><span class="lineno">  604</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutElectro</a>,</div>
+<div class="line"><a id="l00605" name="l00605"></a><span class="lineno">  605</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00606" name="l00606"></a><span class="lineno">  606</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00607" name="l00607"></a><span class="lineno">  607</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoOutValues</a>,</div>
+<div class="line"><a id="l00608" name="l00608"></a><span class="lineno">  608</span>      <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00609" name="l00609"></a><span class="lineno">  609</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00610" name="l00610"></a><span class="lineno">  610</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoOutValues</a>,</div>
+<div class="line"><a id="l00611" name="l00611"></a><span class="lineno">  611</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00612" name="l00612"></a><span class="lineno">  612</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00613" name="l00613"></a><span class="lineno">  613</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00614" name="l00614"></a><span class="lineno">  614</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00615" name="l00615"></a><span class="lineno">  615</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>,</div>
+<div class="line"><a id="l00616" name="l00616"></a><span class="lineno">  616</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00617" name="l00617"></a><span class="lineno">  617</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00618" name="l00618"></a><span class="lineno">  618</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtomsElectro</a>,</div>
+<div class="line"><a id="l00619" name="l00619"></a><span class="lineno">  619</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoCoreValues</a>,</div>
+<div class="line"><a id="l00620" name="l00620"></a><span class="lineno">  620</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreValues</a>,</div>
+<div class="line"><a id="l00621" name="l00621"></a><span class="lineno">  621</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreValues</a>,</div>
+<div class="line"><a id="l00622" name="l00622"></a><span class="lineno">  622</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00623" name="l00623"></a><span class="lineno">  623</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00624" name="l00624"></a><span class="lineno">  624</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00625" name="l00625"></a><span class="lineno">  625</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00626" name="l00626"></a><span class="lineno">  626</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00627" name="l00627"></a><span class="lineno">  627</span>        &amp;                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00628" name="l00628"></a><span class="lineno">  628</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>);</div>
+<div class="line"><a id="l00629" name="l00629"></a><span class="lineno">  629</span> </div>
+<div class="line"><a id="l00630" name="l00630"></a><span class="lineno">  630</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00631" name="l00631"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#af1d241edc5c6ae87a0557d5c15d2981c">  631</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#af1d241edc5c6ae87a0557d5c15d2981c">computeStressEEshelbyEElectroPhiTot</a>(</div>
+<div class="line"><a id="l00632" name="l00632"></a><span class="lineno">  632</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeDataElectro</a>,</div>
+<div class="line"><a id="l00633" name="l00633"></a><span class="lineno">  633</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l00634" name="l00634"></a><span class="lineno">  634</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00635" name="l00635"></a><span class="lineno">  635</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lpspQuadratureIdElectro</a>,</div>
+<div class="line"><a id="l00636" name="l00636"></a><span class="lineno">  636</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotRhoOutElectro</a>,</div>
+<div class="line"><a id="l00637" name="l00637"></a><span class="lineno">  637</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00638" name="l00638"></a><span class="lineno">  638</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValues</a>,</div>
+<div class="line"><a id="l00639" name="l00639"></a><span class="lineno">  639</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00640" name="l00640"></a><span class="lineno">  640</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoTotalOutValuesLpsp</a>,</div>
+<div class="line"><a id="l00641" name="l00641"></a><span class="lineno">  641</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00642" name="l00642"></a><span class="lineno">  642</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesElectro</a>,</div>
+<div class="line"><a id="l00643" name="l00643"></a><span class="lineno">  643</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00644" name="l00644"></a><span class="lineno">  644</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoTotalOutValuesElectroLpsp</a>,</div>
+<div class="line"><a id="l00645" name="l00645"></a><span class="lineno">  645</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocElectro</a>,</div>
+<div class="line"><a id="l00646" name="l00646"></a><span class="lineno">  646</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00647" name="l00647"></a><span class="lineno">  647</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00648" name="l00648"></a><span class="lineno">  648</span>        &amp;                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtomsElectro</a>,</div>
+<div class="line"><a id="l00649" name="l00649"></a><span class="lineno">  649</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManagerElectro</a>);</div>
+<div class="line"><a id="l00650" name="l00650"></a><span class="lineno">  650</span> </div>
+<div class="line"><a id="l00651" name="l00651"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a034ecf5674eebf76a7304936052a652d">  651</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1force_class.html#a034ecf5674eebf76a7304936052a652d">addEPSPStressContribution</a>(</div>
+<div class="line"><a id="l00652" name="l00652"></a><span class="lineno">  652</span>      dealii::FEValues&lt;3&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feValues</a>,</div>
+<div class="line"><a id="l00653" name="l00653"></a><span class="lineno">  653</span>      dealii::FEFaceValues&lt;3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feFaceValues</a>,</div>
+<div class="line"><a id="l00654" name="l00654"></a><span class="lineno">  654</span>      dealii::FEEvaluation&lt;3,</div>
+<div class="line"><a id="l00655" name="l00655"></a><span class="lineno">  655</span>                           1,</div>
+<div class="line"><a id="l00656" name="l00656"></a><span class="lineno">  656</span>                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_num1DQuadLPSP&lt;FEOrder&gt;</a>() * <a class="code hl_function" href="namespacedftfe.html#ade137f80833458700db8be2681468570">C_numCopies1DQuadLPSP</a>(),</div>
+<div class="line"><a id="l00657" name="l00657"></a><span class="lineno">  657</span>                           3&gt; &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00658" name="l00658"></a><span class="lineno">  658</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00659" name="l00659"></a><span class="lineno">  659</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phiTotDofHandlerIndexElectro</a>,</div>
+<div class="line"><a id="l00660" name="l00660"></a><span class="lineno">  660</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00661" name="l00661"></a><span class="lineno">  661</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoQuads</a>,</div>
+<div class="line"><a id="l00662" name="l00662"></a><span class="lineno">  662</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00663" name="l00663"></a><span class="lineno">  663</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoQuads</a>,</div>
+<div class="line"><a id="l00664" name="l00664"></a><span class="lineno">  664</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00665" name="l00665"></a><span class="lineno">  665</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00666" name="l00666"></a><span class="lineno">  666</span>        &amp;                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLocAtoms</a>,</div>
+<div class="line"><a id="l00667" name="l00667"></a><span class="lineno">  667</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfBinsManager&lt;FEOrder, FEOrderElectro&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a>,</div>
+<div class="line"><a id="l00668" name="l00668"></a><span class="lineno">  668</span>      <span class="keyword">const</span> std::vector&lt;std::map&lt;dealii::CellId, unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00669" name="l00669"></a><span class="lineno">  669</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellsVselfBallsClosestAtomIdDofHandler</a>);</div>
+<div class="line"><a id="l00670" name="l00670"></a><span class="lineno">  670</span> </div>
+<div class="line"><a id="l00671" name="l00671"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ae261f11c045b2f017434091972495abd">  671</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1force_class.html#ae261f11c045b2f017434091972495abd">addENonlinearCoreCorrectionStressContribution</a>(</div>
+<div class="line"><a id="l00672" name="l00672"></a><span class="lineno">  672</span>      dealii::FEEvaluation&lt;</div>
+<div class="line"><a id="l00673" name="l00673"></a><span class="lineno">  673</span>        3,</div>
+<div class="line"><a id="l00674" name="l00674"></a><span class="lineno">  674</span>        1,</div>
+<div class="line"><a id="l00675" name="l00675"></a><span class="lineno">  675</span>        <a class="code hl_function" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_rhoNodalPolyOrder&lt;FEOrder, FEOrderElectro&gt;</a>()&gt;(),</div>
+<div class="line"><a id="l00676" name="l00676"></a><span class="lineno">  676</span>        3&gt; &amp;                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00677" name="l00677"></a><span class="lineno">  677</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00678" name="l00678"></a><span class="lineno">  678</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00679" name="l00679"></a><span class="lineno">  679</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vxcQuads</a>,</div>
+<div class="line"><a id="l00680" name="l00680"></a><span class="lineno">  680</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00681" name="l00681"></a><span class="lineno">  681</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRho</a>,</div>
+<div class="line"><a id="l00682" name="l00682"></a><span class="lineno">  682</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00683" name="l00683"></a><span class="lineno">  683</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00684" name="l00684"></a><span class="lineno">  684</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00685" name="l00685"></a><span class="lineno">  685</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00686" name="l00686"></a><span class="lineno">  686</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00687" name="l00687"></a><span class="lineno">  687</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>);</div>
+<div class="line"><a id="l00688" name="l00688"></a><span class="lineno">  688</span> </div>
+<div class="line"><a id="l00689" name="l00689"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a4a76b3d36612b8b3768adc25c8de83bc">  689</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1force_class.html#a4a76b3d36612b8b3768adc25c8de83bc">addENonlinearCoreCorrectionStressContributionSpinPolarized</a>(</div>
+<div class="line"><a id="l00690" name="l00690"></a><span class="lineno">  690</span>      dealii::FEEvaluation&lt;</div>
+<div class="line"><a id="l00691" name="l00691"></a><span class="lineno">  691</span>        3,</div>
+<div class="line"><a id="l00692" name="l00692"></a><span class="lineno">  692</span>        1,</div>
+<div class="line"><a id="l00693" name="l00693"></a><span class="lineno">  693</span>        <a class="code hl_function" href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">C_rhoNodalPolyOrder&lt;FEOrder, FEOrderElectro&gt;</a>()&gt;(),</div>
+<div class="line"><a id="l00694" name="l00694"></a><span class="lineno">  694</span>        3&gt; &amp;                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00695" name="l00695"></a><span class="lineno">  695</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00696" name="l00696"></a><span class="lineno">  696</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00697" name="l00697"></a><span class="lineno">  697</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00698" name="l00698"></a><span class="lineno">  698</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vxcQuadsSpin0</a>,</div>
+<div class="line"><a id="l00699" name="l00699"></a><span class="lineno">  699</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00700" name="l00700"></a><span class="lineno">  700</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vxcQuadsSpin1</a>,</div>
+<div class="line"><a id="l00701" name="l00701"></a><span class="lineno">  701</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00702" name="l00702"></a><span class="lineno">  702</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00703" name="l00703"></a><span class="lineno">  703</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin0</a>,</div>
+<div class="line"><a id="l00704" name="l00704"></a><span class="lineno">  704</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00705" name="l00705"></a><span class="lineno">  705</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00706" name="l00706"></a><span class="lineno">  706</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin1</a>,</div>
+<div class="line"><a id="l00707" name="l00707"></a><span class="lineno">  707</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00708" name="l00708"></a><span class="lineno">  708</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00709" name="l00709"></a><span class="lineno">  709</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00710" name="l00710"></a><span class="lineno">  710</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00711" name="l00711"></a><span class="lineno">  711</span>                     std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;&gt;</div>
+<div class="line"><a id="l00712" name="l00712"></a><span class="lineno">  712</span>        &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCoreAtoms</a>,</div>
+<div class="line"><a id="l00713" name="l00713"></a><span class="lineno">  713</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isXCGGA</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00714" name="l00714"></a><span class="lineno">  714</span> </div>
+<div class="line"><a id="l00715" name="l00715"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ae0371481dc0415522475f6b0279adbb4">  715</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1force_class.html#ae0371481dc0415522475f6b0279adbb4">addEPhiTotSmearedStressContribution</a>(</div>
+<div class="line"><a id="l00716" name="l00716"></a><span class="lineno">  716</span>      dealii::FEEvaluation&lt;3, -1, 1, 3&gt; &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00717" name="l00717"></a><span class="lineno">  717</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00718" name="l00718"></a><span class="lineno">  718</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00719" name="l00719"></a><span class="lineno">  719</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00720" name="l00720"></a><span class="lineno">  720</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiTotQuads</a>,</div>
+<div class="line"><a id="l00721" name="l00721"></a><span class="lineno">  721</span>      <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nonTrivialAtomImageIdsMacroCell</a>,</div>
+<div class="line"><a id="l00722" name="l00722"></a><span class="lineno">  722</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;int&gt;&gt;</div>
+<div class="line"><a id="l00723" name="l00723"></a><span class="lineno">  723</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtomsImages</a>,</div>
+<div class="line"><a id="l00724" name="l00724"></a><span class="lineno">  724</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00725" name="l00725"></a><span class="lineno">  725</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedbQuads</a>);</div>
+<div class="line"><a id="l00726" name="l00726"></a><span class="lineno">  726</span> </div>
+<div class="line"><a id="l00727" name="l00727"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a757557bbad7fa42a58c04579d7eb9b8b">  727</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1force_class.html#a757557bbad7fa42a58c04579d7eb9b8b">addEVselfSmearedStressContribution</a>(</div>
+<div class="line"><a id="l00728" name="l00728"></a><span class="lineno">  728</span>      dealii::FEEvaluation&lt;3, -1, 1, 3&gt; &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceEval</a>,</div>
+<div class="line"><a id="l00729" name="l00729"></a><span class="lineno">  729</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrixFreeData,</div>
+<div class="line"><a id="l00730" name="l00730"></a><span class="lineno">  730</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>,</div>
+<div class="line"><a id="l00731" name="l00731"></a><span class="lineno">  731</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;</div>
+<div class="line"><a id="l00732" name="l00732"></a><span class="lineno">  732</span>        dealii::Tensor&lt;1, 3, dealii::VectorizedArray&lt;double&gt;&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gradVselfQuads</a>,</div>
+<div class="line"><a id="l00733" name="l00733"></a><span class="lineno">  733</span>      <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nonTrivialAtomImageIdsMacroCell</a>,</div>
+<div class="line"><a id="l00734" name="l00734"></a><span class="lineno">  734</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;int&gt;&gt;</div>
+<div class="line"><a id="l00735" name="l00735"></a><span class="lineno">  735</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtomsImages</a>,</div>
+<div class="line"><a id="l00736" name="l00736"></a><span class="lineno">  736</span>      <span class="keyword">const</span> dealii::AlignedVector&lt;dealii::VectorizedArray&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00737" name="l00737"></a><span class="lineno">  737</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedbQuads</a>);</div>
+<div class="line"><a id="l00738" name="l00738"></a><span class="lineno">  738</span> </div>
+<div class="line"><a id="l00739" name="l00739"></a><span class="lineno">  739</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00740" name="l00740"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ab2b773e679ab8e27e665096c658f8179">  740</a></span>    <a class="code hl_function" href="classdftfe_1_1force_class.html#ab2b773e679ab8e27e665096c658f8179">computeElementalNonLocalPseudoOVDataForce</a>();</div>
+<div class="line"><a id="l00741" name="l00741"></a><span class="lineno">  741</span> </div>
+<div class="line"><a id="l00742" name="l00742"></a><span class="lineno">  742</span><span class="comment"></span> </div>
+<div class="line"><a id="l00743" name="l00743"></a><span class="lineno">  743</span><span class="comment">    /// Parallel distributed vector field which stores the configurational force</span></div>
+<div class="line"><a id="l00744" name="l00744"></a><span class="lineno">  744</span><span class="comment">    /// for each fem node corresponding to linear shape function generator (see</span></div>
+<div class="line"><a id="l00745" name="l00745"></a><span class="lineno">  745</span><span class="comment">    /// equations 52-53 in</span></div>
+<div class="line"><a id="l00746" name="l00746"></a><span class="lineno">  746</span><span class="comment">    /// (https://link.aps.org/doi/10.1103/PhysRevB.97.165132)). This vector</span></div>
+<div class="line"><a id="l00747" name="l00747"></a><span class="lineno">  747</span><span class="comment">    /// doesn&#39;t contain contribution from terms which have sums over k points.</span></div>
+<div class="line"><a id="l00748" name="l00748"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#af27b2346c6a37980b2d383d5715607e8">  748</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1force_class.html#af27b2346c6a37980b2d383d5715607e8">d_configForceVectorLinFE</a>;</div>
+<div class="line"><a id="l00749" name="l00749"></a><span class="lineno">  749</span><span class="comment"></span> </div>
+<div class="line"><a id="l00750" name="l00750"></a><span class="lineno">  750</span><span class="comment">    /// Parallel distributed vector field which stores the configurational force</span></div>
+<div class="line"><a id="l00751" name="l00751"></a><span class="lineno">  751</span><span class="comment">    /// for each fem node corresponding to linear shape function generator (see</span></div>
+<div class="line"><a id="l00752" name="l00752"></a><span class="lineno">  752</span><span class="comment">    /// equations 52-53 in</span></div>
+<div class="line"><a id="l00753" name="l00753"></a><span class="lineno">  753</span><span class="comment">    /// (https://link.aps.org/doi/10.1103/PhysRevB.97.165132)). This vector only</span></div>
+<div class="line"><a id="l00754" name="l00754"></a><span class="lineno">  754</span><span class="comment">    /// containts contribution from the electrostatic part.</span></div>
+<div class="line"><a id="l00755" name="l00755"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a79283c54c001778c74a39de9bc4bc67c">  755</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1force_class.html#a79283c54c001778c74a39de9bc4bc67c">d_configForceVectorLinFEElectro</a>;</div>
+<div class="line"><a id="l00756" name="l00756"></a><span class="lineno">  756</span> </div>
+<div class="line"><a id="l00757" name="l00757"></a><span class="lineno">  757</span><span class="preprocessor">#ifdef USE_COMPLEX</span><span class="comment"></span></div>
+<div class="line"><a id="l00758" name="l00758"></a><span class="lineno">  758</span><span class="comment">    /// Parallel distributed vector field which stores the configurational force</span></div>
+<div class="line"><a id="l00759" name="l00759"></a><span class="lineno">  759</span><span class="comment">    /// for each fem node corresponding to linear shape function generator (see</span></div>
+<div class="line"><a id="l00760" name="l00760"></a><span class="lineno">  760</span><span class="comment">    /// equations 52-53 in</span></div>
+<div class="line"><a id="l00761" name="l00761"></a><span class="lineno">  761</span><span class="comment">    /// (https://link.aps.org/doi/10.1103/PhysRevB.97.165132)). This vector only</span></div>
+<div class="line"><a id="l00762" name="l00762"></a><span class="lineno">  762</span><span class="comment">    /// contains contribution from terms which have sums over k points.</span></div>
+<div class="line"><a id="l00763" name="l00763"></a><span class="lineno">  763</span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_configForceVectorLinFEKPoints</a>;</div>
+<div class="line"><a id="l00764" name="l00764"></a><span class="lineno">  764</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00765" name="l00765"></a><span class="lineno">  765</span> </div>
+<div class="line"><a id="l00766" name="l00766"></a><span class="lineno">  766</span> </div>
+<div class="line"><a id="l00767" name="l00767"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a87659785db429ed309bb0b618465147c">  767</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#a87659785db429ed309bb0b618465147c">d_forceAtomsFloating</a>;</div>
+<div class="line"><a id="l00768" name="l00768"></a><span class="lineno">  768</span> </div>
+<div class="line"><a id="l00769" name="l00769"></a><span class="lineno">  769</span><span class="preprocessor">#ifdef USE_COMPLEX</span></div>
+<div class="line"><a id="l00770" name="l00770"></a><span class="lineno">  770</span>    std::vector&lt;double&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_forceAtomsFloatingKPoints</a>;</div>
+<div class="line"><a id="l00771" name="l00771"></a><span class="lineno">  771</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00772" name="l00772"></a><span class="lineno">  772</span> </div>
+<div class="line"><a id="l00773" name="l00773"></a><span class="lineno">  773</span> </div>
+<div class="line"><a id="l00774" name="l00774"></a><span class="lineno">  774</span><span class="comment"></span> </div>
+<div class="line"><a id="l00775" name="l00775"></a><span class="lineno">  775</span><span class="comment">    /// Gaussian generator constant. Gaussian generator: Gamma(r)=</span></div>
+<div class="line"><a id="l00776" name="l00776"></a><span class="lineno">  776</span><span class="comment">    /// exp(-d_gaussianConstant*r^2)</span></div>
+<div class="line"><a id="l00777" name="l00777"></a><span class="lineno">  777</span><span class="comment">    /// FIXME: Until the hanging nodes surface integral issue is fixed use a</span></div>
+<div class="line"><a id="l00778" name="l00778"></a><span class="lineno">  778</span><span class="comment">    /// value &gt;=4.0</span></div>
+<div class="line"><a id="l00779" name="l00779"></a><span class="lineno">  779</span><span class="comment"></span>    <span class="comment">// double d_gaussianConstant;</span></div>
+<div class="line"><a id="l00780" name="l00780"></a><span class="lineno">  780</span><span class="comment"></span> </div>
+<div class="line"><a id="l00781" name="l00781"></a><span class="lineno">  781</span><span class="comment">    /// Storage for configurational force on all global atoms.</span></div>
+<div class="line"><a id="l00782" name="l00782"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a204c44dd2f864a6c5232c06d1b43cb25">  782</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#a204c44dd2f864a6c5232c06d1b43cb25">d_globalAtomsForces</a>;</div>
+<div class="line"><a id="l00783" name="l00783"></a><span class="lineno">  783</span><span class="comment"></span> </div>
+<div class="line"><a id="l00784" name="l00784"></a><span class="lineno">  784</span><span class="comment">    /// Storage for configurational stress tensor</span></div>
+<div class="line"><a id="l00785" name="l00785"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a2575c210cffba1947e7652569d100602">  785</a></span><span class="comment"></span>    dealii::Tensor&lt;2, 3, double&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#a2575c210cffba1947e7652569d100602">d_stress</a>;</div>
+<div class="line"><a id="l00786" name="l00786"></a><span class="lineno">  786</span> </div>
+<div class="line"><a id="l00787" name="l00787"></a><span class="lineno">  787</span> </div>
+<div class="line"><a id="l00788" name="l00788"></a><span class="lineno">  788</span> </div>
+<div class="line"><a id="l00789" name="l00789"></a><span class="lineno">  789</span>    <span class="comment">/* Part of the stress tensor which is summed over k points.</span></div>
+<div class="line"><a id="l00790" name="l00790"></a><span class="lineno">  790</span><span class="comment">     * It is a temporary data structure required for stress evaluation</span></div>
+<div class="line"><a id="l00791" name="l00791"></a><span class="lineno">  791</span><span class="comment">     * (d_stress) when parallization over k points is on.</span></div>
+<div class="line"><a id="l00792" name="l00792"></a><span class="lineno">  792</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00793" name="l00793"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#af5e3b6427522b5b6ca8ba23266612185">  793</a></span>    dealii::Tensor&lt;2, 3, double&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#af5e3b6427522b5b6ca8ba23266612185">d_stressKPoints</a>;</div>
+<div class="line"><a id="l00794" name="l00794"></a><span class="lineno">  794</span> </div>
+<div class="line"><a id="l00795" name="l00795"></a><span class="lineno">  795</span>    <span class="comment">/* Dont use true except for debugging forces only without mesh movement, as</span></div>
+<div class="line"><a id="l00796" name="l00796"></a><span class="lineno">  796</span><span class="comment">     * gaussian ovelap on atoms for move mesh is by default set to false</span></div>
+<div class="line"><a id="l00797" name="l00797"></a><span class="lineno">  797</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00798" name="l00798"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a379686f32f304210a52bdff9280c83ac">  798</a></span>    <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1force_class.html#a379686f32f304210a52bdff9280c83ac">d_allowGaussianOverlapOnAtoms</a> = <span class="keyword">false</span>;</div>
+<div class="line"><a id="l00799" name="l00799"></a><span class="lineno">  799</span><span class="comment"></span> </div>
+<div class="line"><a id="l00800" name="l00800"></a><span class="lineno">  800</span><span class="comment">    /// pointer to dft class</span></div>
+<div class="line"><a id="l00801" name="l00801"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ad0cd4b73d770233e6d1ed0596ee92979">  801</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftClass&lt;FEOrder, FEOrderElectro, memorySpace&gt;</a> *<a class="code hl_variable" href="classdftfe_1_1force_class.html#ad0cd4b73d770233e6d1ed0596ee92979">dftPtr</a>;</div>
+<div class="line"><a id="l00802" name="l00802"></a><span class="lineno">  802</span><span class="comment"></span> </div>
+<div class="line"><a id="l00803" name="l00803"></a><span class="lineno">  803</span><span class="comment">    /// Finite element object for configurational force computation. Linear</span></div>
+<div class="line"><a id="l00804" name="l00804"></a><span class="lineno">  804</span><span class="comment">    /// finite elements with three force field components are used.</span></div>
+<div class="line"><a id="l00805" name="l00805"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a89123c63740f5781c70567976409fb53">  805</a></span><span class="comment"></span>    dealii::FESystem&lt;3&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#a89123c63740f5781c70567976409fb53">FEForce</a>;</div>
+<div class="line"><a id="l00806" name="l00806"></a><span class="lineno">  806</span> </div>
+<div class="line"><a id="l00807" name="l00807"></a><span class="lineno">  807</span>    <span class="comment">/* DofHandler on which we define the configurational force field. Each</span></div>
+<div class="line"><a id="l00808" name="l00808"></a><span class="lineno">  808</span><span class="comment">     * geometric fem node has three dofs corresponding the the three force</span></div>
+<div class="line"><a id="l00809" name="l00809"></a><span class="lineno">  809</span><span class="comment">     * components. The generator for the configurational force on the fem node</span></div>
+<div class="line"><a id="l00810" name="l00810"></a><span class="lineno">  810</span><span class="comment">     * is the linear shape function attached to it. This DofHandler is based on</span></div>
+<div class="line"><a id="l00811" name="l00811"></a><span class="lineno">  811</span><span class="comment">     * the same triangulation on which we solve the dft problem.</span></div>
+<div class="line"><a id="l00812" name="l00812"></a><span class="lineno">  812</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00813" name="l00813"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#aa5a4298dee898fa424b4d7961632762c">  813</a></span>    dealii::DoFHandler&lt;3&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#aa5a4298dee898fa424b4d7961632762c">d_dofHandlerForce</a>;</div>
+<div class="line"><a id="l00814" name="l00814"></a><span class="lineno">  814</span> </div>
+<div class="line"><a id="l00815" name="l00815"></a><span class="lineno">  815</span>    <span class="comment">/* DofHandler on which we define the configurational force field from</span></div>
+<div class="line"><a id="l00816" name="l00816"></a><span class="lineno">  816</span><span class="comment">     * electrostatic part (without psp). Each geometric fem node has three dofs</span></div>
+<div class="line"><a id="l00817" name="l00817"></a><span class="lineno">  817</span><span class="comment">     * corresponding the the three force components. The generator for the</span></div>
+<div class="line"><a id="l00818" name="l00818"></a><span class="lineno">  818</span><span class="comment">     * configurational force on the fem node is the linear shape function</span></div>
+<div class="line"><a id="l00819" name="l00819"></a><span class="lineno">  819</span><span class="comment">     * attached to it. This DofHandler is based on the same triangulation on</span></div>
+<div class="line"><a id="l00820" name="l00820"></a><span class="lineno">  820</span><span class="comment">     * which we solve the dft problem.</span></div>
+<div class="line"><a id="l00821" name="l00821"></a><span class="lineno">  821</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00822" name="l00822"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a10e3cf6d63f110f89436d127479725e9">  822</a></span>    dealii::DoFHandler&lt;3&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#a10e3cf6d63f110f89436d127479725e9">d_dofHandlerForceElectro</a>;</div>
+<div class="line"><a id="l00823" name="l00823"></a><span class="lineno">  823</span><span class="comment"></span> </div>
+<div class="line"><a id="l00824" name="l00824"></a><span class="lineno">  824</span><span class="comment">    /// Index of the d_dofHandlerForce in the MatrixFree object stored in</span></div>
+<div class="line"><a id="l00825" name="l00825"></a><span class="lineno">  825</span><span class="comment">    /// dftClass. This is required to correctly use FEEvaluation class.</span></div>
+<div class="line"><a id="l00826" name="l00826"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a9846537fe37ef12d969ed1fae292e050">  826</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1force_class.html#a9846537fe37ef12d969ed1fae292e050">d_forceDofHandlerIndex</a>;</div>
+<div class="line"><a id="l00827" name="l00827"></a><span class="lineno">  827</span><span class="comment"></span> </div>
+<div class="line"><a id="l00828" name="l00828"></a><span class="lineno">  828</span><span class="comment">    /// Index of the d_dofHandlerForceElectro in the MatrixFree object stored in</span></div>
+<div class="line"><a id="l00829" name="l00829"></a><span class="lineno">  829</span><span class="comment">    /// dftClass. This is required to correctly use FEEvaluation class.</span></div>
+<div class="line"><a id="l00830" name="l00830"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a047aeb91f0e6369eb681f9bf85aca34b">  830</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1force_class.html#a047aeb91f0e6369eb681f9bf85aca34b">d_forceDofHandlerIndexElectro</a>;</div>
+<div class="line"><a id="l00831" name="l00831"></a><span class="lineno">  831</span><span class="comment"></span> </div>
+<div class="line"><a id="l00832" name="l00832"></a><span class="lineno">  832</span><span class="comment">    /// dealii::IndexSet of locally owned dofs of in d_dofHandlerForce the</span></div>
+<div class="line"><a id="l00833" name="l00833"></a><span class="lineno">  833</span><span class="comment">    /// current processor</span></div>
+<div class="line"><a id="l00834" name="l00834"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#aaee4fe06b33971d1fa79499b9276eeac">  834</a></span><span class="comment"></span>    dealii::IndexSet <a class="code hl_variable" href="classdftfe_1_1force_class.html#aaee4fe06b33971d1fa79499b9276eeac">d_locally_owned_dofsForce</a>;</div>
+<div class="line"><a id="l00835" name="l00835"></a><span class="lineno">  835</span><span class="comment"></span> </div>
+<div class="line"><a id="l00836" name="l00836"></a><span class="lineno">  836</span><span class="comment">    /// dealii::IndexSet of locally owned dofs of in d_dofHandlerForceElectro</span></div>
+<div class="line"><a id="l00837" name="l00837"></a><span class="lineno">  837</span><span class="comment">    /// the current processor</span></div>
+<div class="line"><a id="l00838" name="l00838"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a9bf44409aa1737463dcda02fd5ba6b42">  838</a></span><span class="comment"></span>    dealii::IndexSet <a class="code hl_variable" href="classdftfe_1_1force_class.html#a9bf44409aa1737463dcda02fd5ba6b42">d_locally_owned_dofsForceElectro</a>;</div>
+<div class="line"><a id="l00839" name="l00839"></a><span class="lineno">  839</span><span class="comment"></span> </div>
+<div class="line"><a id="l00840" name="l00840"></a><span class="lineno">  840</span><span class="comment">    /// dealii::IndexSet of locally relevant dofs of in d_dofHandlerForce the</span></div>
+<div class="line"><a id="l00841" name="l00841"></a><span class="lineno">  841</span><span class="comment">    /// current processor</span></div>
+<div class="line"><a id="l00842" name="l00842"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ae0d4f29e68ff8ee38a7fd35ec6139f5b">  842</a></span><span class="comment"></span>    dealii::IndexSet <a class="code hl_variable" href="classdftfe_1_1force_class.html#ae0d4f29e68ff8ee38a7fd35ec6139f5b">d_locally_relevant_dofsForce</a>;</div>
+<div class="line"><a id="l00843" name="l00843"></a><span class="lineno">  843</span><span class="comment"></span> </div>
+<div class="line"><a id="l00844" name="l00844"></a><span class="lineno">  844</span><span class="comment">    /// dealii::IndexSet of locally relevant dofs of in d_dofHandlerForceElectro</span></div>
+<div class="line"><a id="l00845" name="l00845"></a><span class="lineno">  845</span><span class="comment">    /// the current processor</span></div>
+<div class="line"><a id="l00846" name="l00846"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#adab0cf4089dfbad4e2467a994637b84c">  846</a></span><span class="comment"></span>    dealii::IndexSet <a class="code hl_variable" href="classdftfe_1_1force_class.html#adab0cf4089dfbad4e2467a994637b84c">d_locally_relevant_dofsForceElectro</a>;</div>
+<div class="line"><a id="l00847" name="l00847"></a><span class="lineno">  847</span><span class="comment"></span> </div>
+<div class="line"><a id="l00848" name="l00848"></a><span class="lineno">  848</span><span class="comment">    /// Constraint matrix for hanging node and periodic constaints on</span></div>
+<div class="line"><a id="l00849" name="l00849"></a><span class="lineno">  849</span><span class="comment">    /// d_dofHandlerForce.</span></div>
+<div class="line"><a id="l00850" name="l00850"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a875d4e64b7f6f78546a360242212cff8">  850</a></span><span class="comment"></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#a875d4e64b7f6f78546a360242212cff8">d_constraintsNoneForce</a>;</div>
+<div class="line"><a id="l00851" name="l00851"></a><span class="lineno">  851</span><span class="comment"></span> </div>
+<div class="line"><a id="l00852" name="l00852"></a><span class="lineno">  852</span><span class="comment">    /// Constraint matrix for hanging node and periodic constaints on</span></div>
+<div class="line"><a id="l00853" name="l00853"></a><span class="lineno">  853</span><span class="comment">    /// d_dofHandlerForceElectro.</span></div>
+<div class="line"><a id="l00854" name="l00854"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a4ff8afdd42b2d171959a8dff841ff54d">  854</a></span><span class="comment"></span>    dealii::AffineConstraints&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#a4ff8afdd42b2d171959a8dff841ff54d">d_constraintsNoneForceElectro</a>;</div>
+<div class="line"><a id="l00855" name="l00855"></a><span class="lineno">  855</span><span class="comment"></span> </div>
+<div class="line"><a id="l00856" name="l00856"></a><span class="lineno">  856</span><span class="comment">    /// Internal data: map &lt; &lt;atomId,force component&gt;, globaldof in</span></div>
+<div class="line"><a id="l00857" name="l00857"></a><span class="lineno">  857</span><span class="comment">    /// d_dofHandlerForce&gt;</span></div>
+<div class="line"><a id="l00858" name="l00858"></a><span class="lineno">  858</span><span class="comment"></span>    std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>&gt;</div>
+<div class="line"><a id="l00859" name="l00859"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a4614f103ab7f487a18de7c828c6b4729">  859</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#a4614f103ab7f487a18de7c828c6b4729">d_atomsForceDofs</a>;</div>
+<div class="line"><a id="l00860" name="l00860"></a><span class="lineno">  860</span><span class="comment"></span> </div>
+<div class="line"><a id="l00861" name="l00861"></a><span class="lineno">  861</span><span class="comment">    /// Internal data: map &lt; &lt;atomId,force component&gt;, globaldof in</span></div>
+<div class="line"><a id="l00862" name="l00862"></a><span class="lineno">  862</span><span class="comment">    /// d_dofHandlerForceElectro&gt;</span></div>
+<div class="line"><a id="l00863" name="l00863"></a><span class="lineno">  863</span><span class="comment"></span>    std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>&gt;</div>
+<div class="line"><a id="l00864" name="l00864"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ac86def9030a9caabd61d53b2ae50c2f1">  864</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#ac86def9030a9caabd61d53b2ae50c2f1">d_atomsForceDofsElectro</a>;</div>
+<div class="line"><a id="l00865" name="l00865"></a><span class="lineno">  865</span><span class="comment"></span> </div>
+<div class="line"><a id="l00866" name="l00866"></a><span class="lineno">  866</span><span class="comment">    /// Internal data: stores cell iterators of all cells in</span></div>
+<div class="line"><a id="l00867" name="l00867"></a><span class="lineno">  867</span><span class="comment">    /// dftPtr-&gt;d_dofHandler which are part of the vself ball. Outer vector is</span></div>
+<div class="line"><a id="l00868" name="l00868"></a><span class="lineno">  868</span><span class="comment">    /// over vself bins.</span></div>
+<div class="line"><a id="l00869" name="l00869"></a><span class="lineno">  869</span><span class="comment"></span>    std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt;&gt;</div>
+<div class="line"><a id="l00870" name="l00870"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ad925d170054fd4be29398241a050207c">  870</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#ad925d170054fd4be29398241a050207c">d_cellsVselfBallsDofHandler</a>;</div>
+<div class="line"><a id="l00871" name="l00871"></a><span class="lineno">  871</span><span class="comment"></span> </div>
+<div class="line"><a id="l00872" name="l00872"></a><span class="lineno">  872</span><span class="comment">    /// Internal data: stores cell iterators of all cells in d_dofHandlerForce</span></div>
+<div class="line"><a id="l00873" name="l00873"></a><span class="lineno">  873</span><span class="comment">    /// which are part of the vself ball. Outer vector is over vself bins.</span></div>
+<div class="line"><a id="l00874" name="l00874"></a><span class="lineno">  874</span><span class="comment"></span>    std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt;&gt;</div>
+<div class="line"><a id="l00875" name="l00875"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#af5004829c8a7762cb185cb280393361d">  875</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#af5004829c8a7762cb185cb280393361d">d_cellsVselfBallsDofHandlerForce</a>;</div>
+<div class="line"><a id="l00876" name="l00876"></a><span class="lineno">  876</span><span class="comment"></span> </div>
+<div class="line"><a id="l00877" name="l00877"></a><span class="lineno">  877</span><span class="comment">    /// Internal data: stores map of vself ball cell Id  to the closest atom Id</span></div>
+<div class="line"><a id="l00878" name="l00878"></a><span class="lineno">  878</span><span class="comment">    /// of that cell. Outer vector over vself bins.</span></div>
+<div class="line"><a id="l00879" name="l00879"></a><span class="lineno">  879</span><span class="comment"></span>    std::vector&lt;std::map&lt;dealii::CellId, unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00880" name="l00880"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ae52a8a67d46f56fc2b84a8bd65bcd481">  880</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#ae52a8a67d46f56fc2b84a8bd65bcd481">d_cellsVselfBallsClosestAtomIdDofHandler</a>;</div>
+<div class="line"><a id="l00881" name="l00881"></a><span class="lineno">  881</span><span class="comment"></span> </div>
+<div class="line"><a id="l00882" name="l00882"></a><span class="lineno">  882</span><span class="comment">    /// Internal data: stores the map of atom Id (only in the local processor)</span></div>
+<div class="line"><a id="l00883" name="l00883"></a><span class="lineno">  883</span><span class="comment">    /// to the vself bin Id.</span></div>
+<div class="line"><a id="l00884" name="l00884"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#abed1278671214674809aa079c17cce48">  884</a></span><span class="comment"></span>    std::map&lt;unsigned int, unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#abed1278671214674809aa079c17cce48">d_AtomIdBinIdLocalDofHandler</a>;</div>
+<div class="line"><a id="l00885" name="l00885"></a><span class="lineno">  885</span> </div>
+<div class="line"><a id="l00886" name="l00886"></a><span class="lineno">  886</span>    <span class="comment">/* Internal data: stores the face ids of dftPtr-&gt;d_dofHandler (single</span></div>
+<div class="line"><a id="l00887" name="l00887"></a><span class="lineno">  887</span><span class="comment">     * component field) on which to evaluate the vself ball surface integral in</span></div>
+<div class="line"><a id="l00888" name="l00888"></a><span class="lineno">  888</span><span class="comment">     * the configurational force expression. Outer vector is over the vself</span></div>
+<div class="line"><a id="l00889" name="l00889"></a><span class="lineno">  889</span><span class="comment">     * bins. Inner map is between the cell iterator and the vector of face ids</span></div>
+<div class="line"><a id="l00890" name="l00890"></a><span class="lineno">  890</span><span class="comment">     * to integrate on for that cell iterator.</span></div>
+<div class="line"><a id="l00891" name="l00891"></a><span class="lineno">  891</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00892" name="l00892"></a><span class="lineno">  892</span>    std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator,</div>
+<div class="line"><a id="l00893" name="l00893"></a><span class="lineno">  893</span>                         std::vector&lt;unsigned int&gt;&gt;&gt;</div>
+<div class="line"><a id="l00894" name="l00894"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a77212bc7e20020951da93706ff752396">  894</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#a77212bc7e20020951da93706ff752396">d_cellFacesVselfBallSurfacesDofHandler</a>;</div>
+<div class="line"><a id="l00895" name="l00895"></a><span class="lineno">  895</span> </div>
+<div class="line"><a id="l00896" name="l00896"></a><span class="lineno">  896</span>    <span class="comment">/* Internal data: stores the face ids of d_dofHandlerForce (three component</span></div>
+<div class="line"><a id="l00897" name="l00897"></a><span class="lineno">  897</span><span class="comment">     * field) on which to evaluate the vself ball surface integral in the</span></div>
+<div class="line"><a id="l00898" name="l00898"></a><span class="lineno">  898</span><span class="comment">     * configurational force expression. Outer vector is over the vself bins.</span></div>
+<div class="line"><a id="l00899" name="l00899"></a><span class="lineno">  899</span><span class="comment">     * Inner map is between the cell iterator and the vector of face ids to</span></div>
+<div class="line"><a id="l00900" name="l00900"></a><span class="lineno">  900</span><span class="comment">     * integrate on for that cell iterator.</span></div>
+<div class="line"><a id="l00901" name="l00901"></a><span class="lineno">  901</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00902" name="l00902"></a><span class="lineno">  902</span>    std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator,</div>
+<div class="line"><a id="l00903" name="l00903"></a><span class="lineno">  903</span>                         std::vector&lt;unsigned int&gt;&gt;&gt;</div>
+<div class="line"><a id="l00904" name="l00904"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a06d60f5c9acb9bfbd342d4c1b79e126b">  904</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#a06d60f5c9acb9bfbd342d4c1b79e126b">d_cellFacesVselfBallSurfacesDofHandlerForce</a>;</div>
+<div class="line"><a id="l00905" name="l00905"></a><span class="lineno">  905</span><span class="comment"></span> </div>
+<div class="line"><a id="l00906" name="l00906"></a><span class="lineno">  906</span><span class="comment">    /// Internal data: stores cell iterators of all cells in</span></div>
+<div class="line"><a id="l00907" name="l00907"></a><span class="lineno">  907</span><span class="comment">    /// dftPtr-&gt;d_dofHandler which are part of the vself ball. Outer vector is</span></div>
+<div class="line"><a id="l00908" name="l00908"></a><span class="lineno">  908</span><span class="comment">    /// over vself bins.</span></div>
+<div class="line"><a id="l00909" name="l00909"></a><span class="lineno">  909</span><span class="comment"></span>    std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt;&gt;</div>
+<div class="line"><a id="l00910" name="l00910"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ae04b18e926151d756bf33938819b8ad0">  910</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#ae04b18e926151d756bf33938819b8ad0">d_cellsVselfBallsDofHandlerElectro</a>;</div>
+<div class="line"><a id="l00911" name="l00911"></a><span class="lineno">  911</span><span class="comment"></span> </div>
+<div class="line"><a id="l00912" name="l00912"></a><span class="lineno">  912</span><span class="comment">    /// Internal data: stores cell iterators of all cells in d_dofHandlerForce</span></div>
+<div class="line"><a id="l00913" name="l00913"></a><span class="lineno">  913</span><span class="comment">    /// which are part of the vself ball. Outer vector is over vself bins.</span></div>
+<div class="line"><a id="l00914" name="l00914"></a><span class="lineno">  914</span><span class="comment"></span>    std::vector&lt;std::vector&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt;&gt;</div>
+<div class="line"><a id="l00915" name="l00915"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#ab038d0a21df2e772916767b0139f66df">  915</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#ab038d0a21df2e772916767b0139f66df">d_cellsVselfBallsDofHandlerForceElectro</a>;</div>
+<div class="line"><a id="l00916" name="l00916"></a><span class="lineno">  916</span><span class="comment"></span> </div>
+<div class="line"><a id="l00917" name="l00917"></a><span class="lineno">  917</span><span class="comment">    /// Internal data: stores map of vself ball cell Id  to the closest atom Id</span></div>
+<div class="line"><a id="l00918" name="l00918"></a><span class="lineno">  918</span><span class="comment">    /// of that cell. Outer vector over vself bins.</span></div>
+<div class="line"><a id="l00919" name="l00919"></a><span class="lineno">  919</span><span class="comment"></span>    std::vector&lt;std::map&lt;dealii::CellId, unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00920" name="l00920"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a7692699ab574d1023bc526bee3d6f2c9">  920</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#a7692699ab574d1023bc526bee3d6f2c9">d_cellsVselfBallsClosestAtomIdDofHandlerElectro</a>;</div>
+<div class="line"><a id="l00921" name="l00921"></a><span class="lineno">  921</span><span class="comment"></span> </div>
+<div class="line"><a id="l00922" name="l00922"></a><span class="lineno">  922</span><span class="comment">    /// Internal data: stores the map of atom Id (only in the local processor)</span></div>
+<div class="line"><a id="l00923" name="l00923"></a><span class="lineno">  923</span><span class="comment">    /// to the vself bin Id.</span></div>
+<div class="line"><a id="l00924" name="l00924"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a02d233c7468c68f88f1a8ae93dc61a64">  924</a></span><span class="comment"></span>    std::map&lt;unsigned int, unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#a02d233c7468c68f88f1a8ae93dc61a64">d_AtomIdBinIdLocalDofHandlerElectro</a>;</div>
+<div class="line"><a id="l00925" name="l00925"></a><span class="lineno">  925</span> </div>
+<div class="line"><a id="l00926" name="l00926"></a><span class="lineno">  926</span>    <span class="comment">/* Internal data: stores the face ids of dftPtr-&gt;d_dofHandler (single</span></div>
+<div class="line"><a id="l00927" name="l00927"></a><span class="lineno">  927</span><span class="comment">     * component field) on which to evaluate the vself ball surface integral in</span></div>
+<div class="line"><a id="l00928" name="l00928"></a><span class="lineno">  928</span><span class="comment">     * the configurational force expression. Outer vector is over the vself</span></div>
+<div class="line"><a id="l00929" name="l00929"></a><span class="lineno">  929</span><span class="comment">     * bins. Inner map is between the cell iterator and the vector of face ids</span></div>
+<div class="line"><a id="l00930" name="l00930"></a><span class="lineno">  930</span><span class="comment">     * to integrate on for that cell iterator.</span></div>
+<div class="line"><a id="l00931" name="l00931"></a><span class="lineno">  931</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00932" name="l00932"></a><span class="lineno">  932</span>    std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator,</div>
+<div class="line"><a id="l00933" name="l00933"></a><span class="lineno">  933</span>                         std::vector&lt;unsigned int&gt;&gt;&gt;</div>
+<div class="line"><a id="l00934" name="l00934"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a4716bc336170e1e4649de746d66df645">  934</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#a4716bc336170e1e4649de746d66df645">d_cellFacesVselfBallSurfacesDofHandlerElectro</a>;</div>
+<div class="line"><a id="l00935" name="l00935"></a><span class="lineno">  935</span> </div>
+<div class="line"><a id="l00936" name="l00936"></a><span class="lineno">  936</span>    <span class="comment">/* Internal data: stores the face ids of d_dofHandlerForce (three component</span></div>
+<div class="line"><a id="l00937" name="l00937"></a><span class="lineno">  937</span><span class="comment">     * field) on which to evaluate the vself ball surface integral in the</span></div>
+<div class="line"><a id="l00938" name="l00938"></a><span class="lineno">  938</span><span class="comment">     * configurational force expression. Outer vector is over the vself bins.</span></div>
+<div class="line"><a id="l00939" name="l00939"></a><span class="lineno">  939</span><span class="comment">     * Inner map is between the cell iterator and the vector of face ids to</span></div>
+<div class="line"><a id="l00940" name="l00940"></a><span class="lineno">  940</span><span class="comment">     * integrate on for that cell iterator.</span></div>
+<div class="line"><a id="l00941" name="l00941"></a><span class="lineno">  941</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00942" name="l00942"></a><span class="lineno">  942</span>    std::vector&lt;std::map&lt;dealii::DoFHandler&lt;3&gt;::active_cell_iterator,</div>
+<div class="line"><a id="l00943" name="l00943"></a><span class="lineno">  943</span>                         std::vector&lt;unsigned int&gt;&gt;&gt;</div>
+<div class="line"><a id="l00944" name="l00944"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a5804478646cab43e681239dc2b7fabc4">  944</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#a5804478646cab43e681239dc2b7fabc4">d_cellFacesVselfBallSurfacesDofHandlerForceElectro</a>;</div>
+<div class="line"><a id="l00945" name="l00945"></a><span class="lineno">  945</span> </div>
+<div class="line"><a id="l00946" name="l00946"></a><span class="lineno">  946</span>    std::map&lt;dealii::CellId, dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt;</div>
+<div class="line"><a id="l00947" name="l00947"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a73ea37f370a3ae8ce11ed1cfc0824306">  947</a></span>      <a class="code hl_variable" href="classdftfe_1_1force_class.html#a73ea37f370a3ae8ce11ed1cfc0824306">d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro</a>;</div>
+<div class="line"><a id="l00948" name="l00948"></a><span class="lineno">  948</span> </div>
+<div class="line"><a id="l00949" name="l00949"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#acc00594003ae6a4f7290f431e497e0d0">  949</a></span>    std::vector&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1force_class.html#acc00594003ae6a4f7290f431e497e0d0">d_gaussianWeightsVecAtoms</a>;</div>
+<div class="line"><a id="l00950" name="l00950"></a><span class="lineno">  950</span> </div>
+<div class="line"><a id="l00951" name="l00951"></a><span class="lineno">  951</span> </div>
+<div class="line"><a id="l00952" name="l00952"></a><span class="lineno">  952</span><span class="comment"></span> </div>
+<div class="line"><a id="l00953" name="l00953"></a><span class="lineno">  953</span><span class="comment">    /// domain decomposition mpi_communicator</span></div>
+<div class="line"><a id="l00954" name="l00954"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a7b391910d0c87744bd2dae5791efc711">  954</a></span><span class="comment"></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1force_class.html#a7b391910d0c87744bd2dae5791efc711">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00955" name="l00955"></a><span class="lineno">  955</span><span class="comment"></span> </div>
+<div class="line"><a id="l00956" name="l00956"></a><span class="lineno">  956</span><span class="comment">    /// domain decomposition mpi_communicator</span></div>
+<div class="line"><a id="l00957" name="l00957"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a6843685a409b73da7bf97d87b687d40a">  957</a></span><span class="comment"></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1force_class.html#a6843685a409b73da7bf97d87b687d40a">mpi_communicator</a>;</div>
+<div class="line"><a id="l00958" name="l00958"></a><span class="lineno">  958</span> </div>
+<div class="line"><a id="l00959" name="l00959"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a1a63f5536cc11ad44271a032dd945675">  959</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_variable" href="classdftfe_1_1force_class.html#a1a63f5536cc11ad44271a032dd945675">d_dftParams</a>;</div>
+<div class="line"><a id="l00960" name="l00960"></a><span class="lineno">  960</span><span class="comment"></span> </div>
+<div class="line"><a id="l00961" name="l00961"></a><span class="lineno">  961</span><span class="comment">    /// number of mpi processes in the current pool</span></div>
+<div class="line"><a id="l00962" name="l00962"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a565498c6cbf8c046c8864861c197f43e">  962</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1force_class.html#a565498c6cbf8c046c8864861c197f43e">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00963" name="l00963"></a><span class="lineno">  963</span><span class="comment"></span> </div>
+<div class="line"><a id="l00964" name="l00964"></a><span class="lineno">  964</span><span class="comment">    /// current mpi process id in the current pool</span></div>
+<div class="line"><a id="l00965" name="l00965"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a44d2837f1e5f4fb39f29ac82c43d31ed">  965</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1force_class.html#a44d2837f1e5f4fb39f29ac82c43d31ed">this_mpi_process</a>;</div>
+<div class="line"><a id="l00966" name="l00966"></a><span class="lineno">  966</span><span class="comment"></span> </div>
+<div class="line"><a id="l00967" name="l00967"></a><span class="lineno">  967</span><span class="comment">    /// conditional stream object to enable printing only on root processor</span></div>
+<div class="line"><a id="l00968" name="l00968"></a><span class="lineno">  968</span><span class="comment">    /// across all pools</span></div>
+<div class="line"><a id="l00969" name="l00969"></a><span class="lineno"><a class="line" href="classdftfe_1_1force_class.html#a433105e9cc48e25f507e684efd50bdcb">  969</a></span><span class="comment"></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1force_class.html#a433105e9cc48e25f507e684efd50bdcb">pcout</a>;</div>
+<div class="line"><a id="l00970" name="l00970"></a><span class="lineno">  970</span>  };</div>
+</div>
+<div class="line"><a id="l00971" name="l00971"></a><span class="lineno">  971</span> </div>
+<div class="line"><a id="l00972" name="l00972"></a><span class="lineno">  972</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00973" name="l00973"></a><span class="lineno">  973</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_atomic_centered_non_local_operator_8h_html"><div class="ttname"><a href="_atomic_centered_non_local_operator_8h.html">AtomicCenteredNonLocalOperator.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html"><div class="ttname"><a href="classdftfe_1_1dft_class.html">dftfe::dftClass</a></div><div class="ttdoc">This class is the primary interface location of all other parts of the DFT-FE code for all steps invo...</div><div class="ttdef"><b>Definition</b> dft.h:109</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1dispersion_correction_html"><div class="ttname"><a href="classdftfe_1_1dispersion_correction.html">dftfe::dispersionCorrection</a></div><div class="ttdoc">Calculates dispersion correction to energy, force and stress.</div><div class="ttdef"><b>Definition</b> dftd.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html"><div class="ttname"><a href="classdftfe_1_1force_class.html">dftfe::forceClass</a></div><div class="ttdoc">computes configurational forces in KSDFT</div><div class="ttdef"><b>Definition</b> force.h:52</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a02d233c7468c68f88f1a8ae93dc61a64"><div class="ttname"><a href="classdftfe_1_1force_class.html#a02d233c7468c68f88f1a8ae93dc61a64">dftfe::forceClass::d_AtomIdBinIdLocalDofHandlerElectro</a></div><div class="ttdeci">std::map&lt; unsigned int, unsigned int &gt; d_AtomIdBinIdLocalDofHandlerElectro</div><div class="ttdef"><b>Definition</b> force.h:924</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a034ecf5674eebf76a7304936052a652d"><div class="ttname"><a href="classdftfe_1_1force_class.html#a034ecf5674eebf76a7304936052a652d">dftfe::forceClass::addEPSPStressContribution</a></div><div class="ttdeci">void addEPSPStressContribution(dealii::FEValues&lt; 3 &gt; &amp;feValues, dealii::FEFaceValues&lt; 3 &gt; &amp;feFaceValues, dealii::FEEvaluation&lt; 3, 1, C_num1DQuadLPSP&lt; FEOrder &gt;() *C_numCopies1DQuadLPSP(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;rhoQuads, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradRhoQuads, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtoms, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManager, const std::vector&lt; std::map&lt; dealii::CellId, unsigned int &gt; &gt; &amp;cellsVselfBallsClosestAtomIdDofHandler)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a047aeb91f0e6369eb681f9bf85aca34b"><div class="ttname"><a href="classdftfe_1_1force_class.html#a047aeb91f0e6369eb681f9bf85aca34b">dftfe::forceClass::d_forceDofHandlerIndexElectro</a></div><div class="ttdeci">unsigned int d_forceDofHandlerIndexElectro</div><div class="ttdef"><b>Definition</b> force.h:830</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a06d60f5c9acb9bfbd342d4c1b79e126b"><div class="ttname"><a href="classdftfe_1_1force_class.html#a06d60f5c9acb9bfbd342d4c1b79e126b">dftfe::forceClass::d_cellFacesVselfBallSurfacesDofHandlerForce</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; unsigned int &gt; &gt; &gt; d_cellFacesVselfBallSurfacesDofHandlerForce</div><div class="ttdef"><b>Definition</b> force.h:904</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a0c1baf34cf773178c7f2b651eeeb5dfd"><div class="ttname"><a href="classdftfe_1_1force_class.html#a0c1baf34cf773178c7f2b651eeeb5dfd">dftfe::forceClass::computeAtomsForcesGaussianGenerator</a></div><div class="ttdeci">void computeAtomsForcesGaussianGenerator(bool allowGaussianOverlapOnAtoms=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a10e3cf6d63f110f89436d127479725e9"><div class="ttname"><a href="classdftfe_1_1force_class.html#a10e3cf6d63f110f89436d127479725e9">dftfe::forceClass::d_dofHandlerForceElectro</a></div><div class="ttdeci">dealii::DoFHandler&lt; 3 &gt; d_dofHandlerForceElectro</div><div class="ttdef"><b>Definition</b> force.h:822</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a14b0b7000a00710a35dd8327e806fa74"><div class="ttname"><a href="classdftfe_1_1force_class.html#a14b0b7000a00710a35dd8327e806fa74">dftfe::forceClass::forceClass</a></div><div class="ttdeci">forceClass(dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; *_dftPtr, const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const dftParameters &amp;dftParams)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a18b750d31d30f24e50d9b3f08164082f"><div class="ttname"><a href="classdftfe_1_1force_class.html#a18b750d31d30f24e50d9b3f08164082f">dftfe::forceClass::computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE</a></div><div class="ttdeci">void computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a1a63f5536cc11ad44271a032dd945675"><div class="ttname"><a href="classdftfe_1_1force_class.html#a1a63f5536cc11ad44271a032dd945675">dftfe::forceClass::d_dftParams</a></div><div class="ttdeci">const dftParameters &amp; d_dftParams</div><div class="ttdef"><b>Definition</b> force.h:959</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a1bf2297f8ea44ad0858b987dabb0702a"><div class="ttname"><a href="classdftfe_1_1force_class.html#a1bf2297f8ea44ad0858b987dabb0702a">dftfe::forceClass::createBinObjectsForce</a></div><div class="ttdeci">void createBinObjectsForce(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerForce, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPlusPBCConstraints, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManager, std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; &amp;cellsVselfBallsDofHandler, std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; &amp;cellsVselfBallsDofHandlerForce, std::vector&lt; std::map&lt; dealii::CellId, unsigned int &gt; &gt; &amp;cellsVselfBallsClosestAtomIdDofHandler, std::map&lt; unsigned int, unsigned int &gt; &amp;AtomIdBinIdLocalDofHandler, std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; unsigned int &gt; &gt; &gt; &amp;cellFacesVselfBallSurfacesDofHandler, std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; unsigned int &gt; &gt; &gt; &amp;cellFacesVselfBallSurfacesDofHandlerForce)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a204c44dd2f864a6c5232c06d1b43cb25"><div class="ttname"><a href="classdftfe_1_1force_class.html#a204c44dd2f864a6c5232c06d1b43cb25">dftfe::forceClass::d_globalAtomsForces</a></div><div class="ttdeci">std::vector&lt; double &gt; d_globalAtomsForces</div><div class="ttdoc">Storage for configurational force on all global atoms.</div><div class="ttdef"><b>Definition</b> force.h:782</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a2575c210cffba1947e7652569d100602"><div class="ttname"><a href="classdftfe_1_1force_class.html#a2575c210cffba1947e7652569d100602">dftfe::forceClass::d_stress</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, double &gt; d_stress</div><div class="ttdoc">Storage for configurational stress tensor.</div><div class="ttdef"><b>Definition</b> force.h:785</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a27ce759c41077b9232c80ae9825d7ec4"><div class="ttname"><a href="classdftfe_1_1force_class.html#a27ce759c41077b9232c80ae9825d7ec4">dftfe::forceClass::FPhiTotSmearedChargesGammaAtomsElementalContribution</a></div><div class="ttdeci">void FPhiTotSmearedChargesGammaAtomsElementalContribution(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradPhiTotQuads, const std::vector&lt; unsigned int &gt; &amp;nonTrivialAtomIdsMacroCell, const std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtoms, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;smearedbQuads)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a2842351f2741f6edacd137b2c2e13ac8"><div class="ttname"><a href="classdftfe_1_1force_class.html#a2842351f2741f6edacd137b2c2e13ac8">dftfe::forceClass::configForceLinFEInit</a></div><div class="ttdeci">void configForceLinFEInit(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a289d10877381adba3597723949aaeeb4"><div class="ttname"><a href="classdftfe_1_1force_class.html#a289d10877381adba3597723949aaeeb4">dftfe::forceClass::computeAtomsForces</a></div><div class="ttdeci">void computeAtomsForces(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const dispersionCorrection &amp;dispersionCorr, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPlusPBCConstraintsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</div><div class="ttdoc">computes the configurational force on all atoms corresponding to a Gaussian generator,...</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a2c29256e4705b43622af0f73cb3c7f37"><div class="ttname"><a href="classdftfe_1_1force_class.html#a2c29256e4705b43622af0f73cb3c7f37">dftfe::forceClass::computeConfigurationalForceEselfLinFE</a></div><div class="ttdeci">void computeConfigurationalForceEselfLinFE(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int smearedChargeQuadratureId)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a379686f32f304210a52bdff9280c83ac"><div class="ttname"><a href="classdftfe_1_1force_class.html#a379686f32f304210a52bdff9280c83ac">dftfe::forceClass::d_allowGaussianOverlapOnAtoms</a></div><div class="ttdeci">const bool d_allowGaussianOverlapOnAtoms</div><div class="ttdef"><b>Definition</b> force.h:798</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a384f85ba12982346cfd0870e49439846"><div class="ttname"><a href="classdftfe_1_1force_class.html#a384f85ba12982346cfd0870e49439846">dftfe::forceClass::initUnmoved</a></div><div class="ttdeci">void initUnmoved(const dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulation, const dealii::Triangulation&lt; 3, 3 &gt; &amp;serialTriangulation, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, const bool isElectrostaticsMesh)</div><div class="ttdoc">initializes data structures inside forceClass assuming unmoved triangulation.</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a433105e9cc48e25f507e684efd50bdcb"><div class="ttname"><a href="classdftfe_1_1force_class.html#a433105e9cc48e25f507e684efd50bdcb">dftfe::forceClass::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> force.h:969</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a44d2837f1e5f4fb39f29ac82c43d31ed"><div class="ttname"><a href="classdftfe_1_1force_class.html#a44d2837f1e5f4fb39f29ac82c43d31ed">dftfe::forceClass::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdoc">current mpi process id in the current pool</div><div class="ttdef"><b>Definition</b> force.h:965</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a4614f103ab7f487a18de7c828c6b4729"><div class="ttname"><a href="classdftfe_1_1force_class.html#a4614f103ab7f487a18de7c828c6b4729">dftfe::forceClass::d_atomsForceDofs</a></div><div class="ttdeci">std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, unsigned int &gt; d_atomsForceDofs</div><div class="ttdef"><b>Definition</b> force.h:859</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a4716bc336170e1e4649de746d66df645"><div class="ttname"><a href="classdftfe_1_1force_class.html#a4716bc336170e1e4649de746d66df645">dftfe::forceClass::d_cellFacesVselfBallSurfacesDofHandlerElectro</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; unsigned int &gt; &gt; &gt; d_cellFacesVselfBallSurfacesDofHandlerElectro</div><div class="ttdef"><b>Definition</b> force.h:934</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a4a76b3d36612b8b3768adc25c8de83bc"><div class="ttname"><a href="classdftfe_1_1force_class.html#a4a76b3d36612b8b3768adc25c8de83bc">dftfe::forceClass::addENonlinearCoreCorrectionStressContributionSpinPolarized</a></div><div class="ttdeci">void addENonlinearCoreCorrectionStressContributionSpinPolarized(dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuadsSpin0, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuadsSpin1, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRhoSpin0, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRhoSpin1, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const bool isXCGGA=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a4ff8afdd42b2d171959a8dff841ff54d"><div class="ttname"><a href="classdftfe_1_1force_class.html#a4ff8afdd42b2d171959a8dff841ff54d">dftfe::forceClass::d_constraintsNoneForceElectro</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsNoneForceElectro</div><div class="ttdef"><b>Definition</b> force.h:854</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a51d92c2bcfe34d233d86dac3b01ac9e8"><div class="ttname"><a href="classdftfe_1_1force_class.html#a51d92c2bcfe34d233d86dac3b01ac9e8">dftfe::forceClass::distributeForceContributionFnlGammaAtoms</a></div><div class="ttdeci">void distributeForceContributionFnlGammaAtoms(const std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFnlGammaAtoms)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a52cd02f7190c7df0a35accb7f5563b75"><div class="ttname"><a href="classdftfe_1_1force_class.html#a52cd02f7190c7df0a35accb7f5563b75">dftfe::forceClass::printStress</a></div><div class="ttdeci">void printStress()</div><div class="ttdoc">prints the currently stored configurational stress tensor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a561a0d1c86dc8af0ef9861f17615f26c"><div class="ttname"><a href="classdftfe_1_1force_class.html#a561a0d1c86dc8af0ef9861f17615f26c">dftfe::forceClass::getAtomsForces</a></div><div class="ttdeci">std::vector&lt; double &gt; getAtomsForces()</div><div class="ttdoc">returns a copy of the configurational force on all global atoms.</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a565498c6cbf8c046c8864861c197f43e"><div class="ttname"><a href="classdftfe_1_1force_class.html#a565498c6cbf8c046c8864861c197f43e">dftfe::forceClass::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdoc">number of mpi processes in the current pool</div><div class="ttdef"><b>Definition</b> force.h:962</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a57c273d5e3ceed5fc754068a4ef89bf1"><div class="ttname"><a href="classdftfe_1_1force_class.html#a57c273d5e3ceed5fc754068a4ef89bf1">dftfe::forceClass::FnlGammaAtomsElementalContribution</a></div><div class="ttdeci">void FnlGammaAtomsElementalContribution(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFnlGammaAtoms, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, dealii::FEEvaluation&lt; 3, 1, C_num1DQuadNLPSP&lt; FEOrder &gt;() *C_numCopies1DQuadNLPSP(), 3 &gt; &amp;forceEvalNLP, const unsigned int cell, const std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellNumberMap, const std::vector&lt; dataTypes::number &gt; &amp;zetaDeltaVQuadsFlattened, const std::vector&lt; dataTypes::number &gt; &amp;projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a5804478646cab43e681239dc2b7fabc4"><div class="ttname"><a href="classdftfe_1_1force_class.html#a5804478646cab43e681239dc2b7fabc4">dftfe::forceClass::d_cellFacesVselfBallSurfacesDofHandlerForceElectro</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; unsigned int &gt; &gt; &gt; d_cellFacesVselfBallSurfacesDofHandlerForceElectro</div><div class="ttdef"><b>Definition</b> force.h:944</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a5a0d4d6108e9caffd3ff9862b5444543"><div class="ttname"><a href="classdftfe_1_1force_class.html#a5a0d4d6108e9caffd3ff9862b5444543">dftfe::forceClass::FNonlinearCoreCorrectionGammaAtomsElementalContribution</a></div><div class="ttdeci">void FNonlinearCoreCorrectionGammaAtomsElementalContribution(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuads, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a5b6229382c439086ea7bcff3d6d432d0"><div class="ttname"><a href="classdftfe_1_1force_class.html#a5b6229382c439086ea7bcff3d6d432d0">dftfe::forceClass::computeConfigurationalForceEEshelbyEElectroPhiTot</a></div><div class="ttdeci">void computeConfigurationalForceEEshelbyEElectroPhiTot(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a62018391fc6cd3b2ea1c19b8d6b02e90"><div class="ttname"><a href="classdftfe_1_1force_class.html#a62018391fc6cd3b2ea1c19b8d6b02e90">dftfe::forceClass::locateAtomCoreNodesForce</a></div><div class="ttdeci">void locateAtomCoreNodesForce(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerForce, const dealii::IndexSet &amp;locally_owned_dofsForce, std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, unsigned int &gt; &amp;atomsForceDofs)</div><div class="ttdoc">get the value of Gaussian generator parameter (d_gaussianConstant). Gaussian generator: Gamma(r)= exp...</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a6661a80d363012653f41add13aac4619"><div class="ttname"><a href="classdftfe_1_1force_class.html#a6661a80d363012653f41add13aac4619">dftfe::forceClass::computeConfigurationalForceEselfNoSurfaceLinFE</a></div><div class="ttdeci">void computeConfigurationalForceEselfNoSurfaceLinFE()</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a6843685a409b73da7bf97d87b687d40a"><div class="ttname"><a href="classdftfe_1_1force_class.html#a6843685a409b73da7bf97d87b687d40a">dftfe::forceClass::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdoc">domain decomposition mpi_communicator</div><div class="ttdef"><b>Definition</b> force.h:957</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a6af45423fcb64c23b82bdea992226d8a"><div class="ttname"><a href="classdftfe_1_1force_class.html#a6af45423fcb64c23b82bdea992226d8a">dftfe::forceClass::computeConfigurationalForceTotalLinFE</a></div><div class="ttdeci">void computeConfigurationalForceTotalLinFE(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a6f338532c0a381c9c13c3b7c62dc3fe0"><div class="ttname"><a href="classdftfe_1_1force_class.html#a6f338532c0a381c9c13c3b7c62dc3fe0">dftfe::forceClass::FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized</a></div><div class="ttdeci">void FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuadsSpin0, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuadsSpin1, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRhoSpin0, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRhoSpin1, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const bool isXCGGA=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a72c6d9d107c5def20b29a335f2376456"><div class="ttname"><a href="classdftfe_1_1force_class.html#a72c6d9d107c5def20b29a335f2376456">dftfe::forceClass::stressEnlElementalContribution</a></div><div class="ttdeci">void stressEnlElementalContribution(dealii::Tensor&lt; 2, 3, double &gt; &amp;stressContribution, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int numQuadPoints, const std::vector&lt; double &gt; &amp;jxwQuadsSubCells, const unsigned int cell, const std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellNumberMap, const std::vector&lt; dataTypes::number &gt; &amp;zetalmDeltaVlProductDistImageAtoms, const std::vector&lt; dataTypes::number &gt; &amp;projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened, const bool isSpinPolarized)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a73ea37f370a3ae8ce11ed1cfc0824306"><div class="ttname"><a href="classdftfe_1_1force_class.html#a73ea37f370a3ae8ce11ed1cfc0824306">dftfe::forceClass::d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro</a></div><div class="ttdeci">std::map&lt; dealii::CellId, dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro</div><div class="ttdef"><b>Definition</b> force.h:947</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a757557bbad7fa42a58c04579d7eb9b8b"><div class="ttname"><a href="classdftfe_1_1force_class.html#a757557bbad7fa42a58c04579d7eb9b8b">dftfe::forceClass::addEVselfSmearedStressContribution</a></div><div class="ttdeci">void addEVselfSmearedStressContribution(dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradVselfQuads, const std::vector&lt; unsigned int &gt; &amp;nonTrivialAtomImageIdsMacroCell, const std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;smearedbQuads)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a7692699ab574d1023bc526bee3d6f2c9"><div class="ttname"><a href="classdftfe_1_1force_class.html#a7692699ab574d1023bc526bee3d6f2c9">dftfe::forceClass::d_cellsVselfBallsClosestAtomIdDofHandlerElectro</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::CellId, unsigned int &gt; &gt; d_cellsVselfBallsClosestAtomIdDofHandlerElectro</div><div class="ttdef"><b>Definition</b> force.h:920</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a77212bc7e20020951da93706ff752396"><div class="ttname"><a href="classdftfe_1_1force_class.html#a77212bc7e20020951da93706ff752396">dftfe::forceClass::d_cellFacesVselfBallSurfacesDofHandler</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator, std::vector&lt; unsigned int &gt; &gt; &gt; d_cellFacesVselfBallSurfacesDofHandler</div><div class="ttdef"><b>Definition</b> force.h:894</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a79283c54c001778c74a39de9bc4bc67c"><div class="ttname"><a href="classdftfe_1_1force_class.html#a79283c54c001778c74a39de9bc4bc67c">dftfe::forceClass::d_configForceVectorLinFEElectro</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_configForceVectorLinFEElectro</div><div class="ttdef"><b>Definition</b> force.h:755</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a7b391910d0c87744bd2dae5791efc711"><div class="ttname"><a href="classdftfe_1_1force_class.html#a7b391910d0c87744bd2dae5791efc711">dftfe::forceClass::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdoc">domain decomposition mpi_communicator</div><div class="ttdef"><b>Definition</b> force.h:954</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a850c9d90e38060347cda17702e36e071"><div class="ttname"><a href="classdftfe_1_1force_class.html#a850c9d90e38060347cda17702e36e071">dftfe::forceClass::computeFloatingAtomsForces</a></div><div class="ttdeci">void computeFloatingAtomsForces()</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a875d4e64b7f6f78546a360242212cff8"><div class="ttname"><a href="classdftfe_1_1force_class.html#a875d4e64b7f6f78546a360242212cff8">dftfe::forceClass::d_constraintsNoneForce</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsNoneForce</div><div class="ttdef"><b>Definition</b> force.h:850</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a87659785db429ed309bb0b618465147c"><div class="ttname"><a href="classdftfe_1_1force_class.html#a87659785db429ed309bb0b618465147c">dftfe::forceClass::d_forceAtomsFloating</a></div><div class="ttdeci">std::vector&lt; double &gt; d_forceAtomsFloating</div><div class="ttdef"><b>Definition</b> force.h:767</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a89123c63740f5781c70567976409fb53"><div class="ttname"><a href="classdftfe_1_1force_class.html#a89123c63740f5781c70567976409fb53">dftfe::forceClass::FEForce</a></div><div class="ttdeci">dealii::FESystem&lt; 3 &gt; FEForce</div><div class="ttdef"><b>Definition</b> force.h:805</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a89300d1cc577e78e381e29426a8e981f"><div class="ttname"><a href="classdftfe_1_1force_class.html#a89300d1cc577e78e381e29426a8e981f">dftfe::forceClass::getStress</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, double &gt; getStress()</div><div class="ttdoc">returns a copy of the current stress tensor value.</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a9846537fe37ef12d969ed1fae292e050"><div class="ttname"><a href="classdftfe_1_1force_class.html#a9846537fe37ef12d969ed1fae292e050">dftfe::forceClass::d_forceDofHandlerIndex</a></div><div class="ttdeci">unsigned int d_forceDofHandlerIndex</div><div class="ttdef"><b>Definition</b> force.h:826</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a9bf44409aa1737463dcda02fd5ba6b42"><div class="ttname"><a href="classdftfe_1_1force_class.html#a9bf44409aa1737463dcda02fd5ba6b42">dftfe::forceClass::d_locally_owned_dofsForceElectro</a></div><div class="ttdeci">dealii::IndexSet d_locally_owned_dofsForceElectro</div><div class="ttdef"><b>Definition</b> force.h:838</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a9c1284f33dc5fadd746f0e9c732cddd4"><div class="ttname"><a href="classdftfe_1_1force_class.html#a9c1284f33dc5fadd746f0e9c732cddd4">dftfe::forceClass::computeStressEEshelbyEPSPEnlEk</a></div><div class="ttdeci">void computeStressEEshelbyEPSPEnlEk(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_a9d1d00f812ff11a9595a931cc5d30120"><div class="ttname"><a href="classdftfe_1_1force_class.html#a9d1d00f812ff11a9595a931cc5d30120">dftfe::forceClass::accumulateForceContributionGammaAtomsFloating</a></div><div class="ttdeci">void accumulateForceContributionGammaAtomsFloating(const std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionLocalGammaAtoms, std::vector&lt; double &gt; &amp;accumForcesVector)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_aa19c28a56fed696796af7ba3b8a5b9ef"><div class="ttname"><a href="classdftfe_1_1force_class.html#aa19c28a56fed696796af7ba3b8a5b9ef">dftfe::forceClass::computeStress</a></div><div class="ttdeci">void computeStress(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const dispersionCorrection &amp;dispersionCorr, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;rhoOutValues, const std::vector&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;gradRhoOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;rhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;gradRhoCoreValues, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;hessianRhoCoreValues, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPlusPBCConstraintsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</div><div class="ttdoc">Update force generator Gaussian constant.</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_aa5a4298dee898fa424b4d7961632762c"><div class="ttname"><a href="classdftfe_1_1force_class.html#aa5a4298dee898fa424b4d7961632762c">dftfe::forceClass::d_dofHandlerForce</a></div><div class="ttdeci">dealii::DoFHandler&lt; 3 &gt; d_dofHandlerForce</div><div class="ttdef"><b>Definition</b> force.h:813</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_aaee4fe06b33971d1fa79499b9276eeac"><div class="ttname"><a href="classdftfe_1_1force_class.html#aaee4fe06b33971d1fa79499b9276eeac">dftfe::forceClass::d_locally_owned_dofsForce</a></div><div class="ttdeci">dealii::IndexSet d_locally_owned_dofsForce</div><div class="ttdef"><b>Definition</b> force.h:834</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ab038d0a21df2e772916767b0139f66df"><div class="ttname"><a href="classdftfe_1_1force_class.html#ab038d0a21df2e772916767b0139f66df">dftfe::forceClass::d_cellsVselfBallsDofHandlerForceElectro</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; d_cellsVselfBallsDofHandlerForceElectro</div><div class="ttdef"><b>Definition</b> force.h:915</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ab2b773e679ab8e27e665096c658f8179"><div class="ttname"><a href="classdftfe_1_1force_class.html#ab2b773e679ab8e27e665096c658f8179">dftfe::forceClass::computeElementalNonLocalPseudoOVDataForce</a></div><div class="ttdeci">void computeElementalNonLocalPseudoOVDataForce()</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ab469d7e8b6ef893de79c06aec80e8f6a"><div class="ttname"><a href="classdftfe_1_1force_class.html#ab469d7e8b6ef893de79c06aec80e8f6a">dftfe::forceClass::FPSPLocalGammaAtomsElementalContribution</a></div><div class="ttdeci">void FPSPLocalGammaAtomsElementalContribution(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFPSPLocalGammaAtoms, dealii::FEValues&lt; 3 &gt; &amp;feValues, dealii::FEFaceValues&lt; 3 &gt; &amp;feFaceValues, dealii::FEEvaluation&lt; 3, 1, C_num1DQuadLPSP&lt; FEOrder &gt;() *C_numCopies1DQuadLPSP(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;rhoQuads, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradRhoQuads, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtoms, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManager, const std::vector&lt; std::map&lt; dealii::CellId, unsigned int &gt; &gt; &amp;cellsVselfBallsClosestAtomIdDofHandler)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ab8307626a162a73df1210865551ff53a"><div class="ttname"><a href="classdftfe_1_1force_class.html#ab8307626a162a73df1210865551ff53a">dftfe::forceClass::FnlGammaxElementalContribution</a></div><div class="ttdeci">void FnlGammaxElementalContribution(dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;FVectQuads, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int numQuadPoints, const unsigned int cell, const std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellNumberMap, const std::vector&lt; dataTypes::number &gt; &amp;zetaDeltaVQuadsFlattened, const std::vector&lt; dataTypes::number &gt; &amp;projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_abed1278671214674809aa079c17cce48"><div class="ttname"><a href="classdftfe_1_1force_class.html#abed1278671214674809aa079c17cce48">dftfe::forceClass::d_AtomIdBinIdLocalDofHandler</a></div><div class="ttdeci">std::map&lt; unsigned int, unsigned int &gt; d_AtomIdBinIdLocalDofHandler</div><div class="ttdef"><b>Definition</b> force.h:884</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ac209810cecc13ce01f99b0ecea551262"><div class="ttname"><a href="classdftfe_1_1force_class.html#ac209810cecc13ce01f99b0ecea551262">dftfe::forceClass::computeStressEself</a></div><div class="ttdeci">void computeStressEself(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int smearedChargeQuadratureId)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ac30a961cd15b4731246d3f814ccd595e"><div class="ttname"><a href="classdftfe_1_1force_class.html#ac30a961cd15b4731246d3f814ccd595e">dftfe::forceClass::computeConfigurationalForcePhiExtLinFE</a></div><div class="ttdeci">void computeConfigurationalForcePhiExtLinFE()</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ac7a6b13b799ce3a8d6ea4de02ce9bae0"><div class="ttname"><a href="classdftfe_1_1force_class.html#ac7a6b13b799ce3a8d6ea4de02ce9bae0">dftfe::forceClass::FVselfSmearedChargesGammaAtomsElementalContribution</a></div><div class="ttdeci">void FVselfSmearedChargesGammaAtomsElementalContribution(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradVselfBinQuads, const std::vector&lt; unsigned int &gt; &amp;nonTrivialAtomIdsMacroCell, const std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtoms, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;smearedbQuads)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ac86def9030a9caabd61d53b2ae50c2f1"><div class="ttname"><a href="classdftfe_1_1force_class.html#ac86def9030a9caabd61d53b2ae50c2f1">dftfe::forceClass::d_atomsForceDofsElectro</a></div><div class="ttdeci">std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, unsigned int &gt; d_atomsForceDofsElectro</div><div class="ttdef"><b>Definition</b> force.h:864</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_acc00594003ae6a4f7290f431e497e0d0"><div class="ttname"><a href="classdftfe_1_1force_class.html#acc00594003ae6a4f7290f431e497e0d0">dftfe::forceClass::d_gaussianWeightsVecAtoms</a></div><div class="ttdeci">std::vector&lt; distributedCPUVec&lt; double &gt; &gt; d_gaussianWeightsVecAtoms</div><div class="ttdef"><b>Definition</b> force.h:949</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ad0cd4b73d770233e6d1ed0596ee92979"><div class="ttname"><a href="classdftfe_1_1force_class.html#ad0cd4b73d770233e6d1ed0596ee92979">dftfe::forceClass::dftPtr</a></div><div class="ttdeci">dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; * dftPtr</div><div class="ttdoc">pointer to dft class</div><div class="ttdef"><b>Definition</b> force.h:801</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ad925d170054fd4be29398241a050207c"><div class="ttname"><a href="classdftfe_1_1force_class.html#ad925d170054fd4be29398241a050207c">dftfe::forceClass::d_cellsVselfBallsDofHandler</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; d_cellsVselfBallsDofHandler</div><div class="ttdef"><b>Definition</b> force.h:870</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_adab0cf4089dfbad4e2467a994637b84c"><div class="ttname"><a href="classdftfe_1_1force_class.html#adab0cf4089dfbad4e2467a994637b84c">dftfe::forceClass::d_locally_relevant_dofsForceElectro</a></div><div class="ttdeci">dealii::IndexSet d_locally_relevant_dofsForceElectro</div><div class="ttdef"><b>Definition</b> force.h:846</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_adad153c519abad59aa25cab0b7de7e21"><div class="ttname"><a href="classdftfe_1_1force_class.html#adad153c519abad59aa25cab0b7de7e21">dftfe::forceClass::initMoved</a></div><div class="ttdeci">void initMoved(std::vector&lt; const dealii::DoFHandler&lt; 3 &gt; * &gt; &amp;dofHandlerVectorMatrixFree, std::vector&lt; const dealii::AffineConstraints&lt; double &gt; * &gt; &amp;constraintsVectorMatrixFree, const bool isElectrostaticsMesh)</div><div class="ttdoc">initializes data structures inside forceClass which depend on the moved mesh.</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_add8242f2c10d9a7e33a959228e155cff"><div class="ttname"><a href="classdftfe_1_1force_class.html#add8242f2c10d9a7e33a959228e155cff">dftfe::forceClass::initPseudoData</a></div><div class="ttdeci">void initPseudoData()</div><div class="ttdoc">initializes and precomputes pseudopotential related data structuers required for configurational forc...</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ae0371481dc0415522475f6b0279adbb4"><div class="ttname"><a href="classdftfe_1_1force_class.html#ae0371481dc0415522475f6b0279adbb4">dftfe::forceClass::addEPhiTotSmearedStressContribution</a></div><div class="ttdeci">void addEPhiTotSmearedStressContribution(dealii::FEEvaluation&lt; 3, -1, 1, 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;gradPhiTotQuads, const std::vector&lt; unsigned int &gt; &amp;nonTrivialAtomImageIdsMacroCell, const std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;smearedbQuads)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ae04b18e926151d756bf33938819b8ad0"><div class="ttname"><a href="classdftfe_1_1force_class.html#ae04b18e926151d756bf33938819b8ad0">dftfe::forceClass::d_cellsVselfBallsDofHandlerElectro</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; d_cellsVselfBallsDofHandlerElectro</div><div class="ttdef"><b>Definition</b> force.h:910</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ae0ce682396c01b28d8d9701be7c99227"><div class="ttname"><a href="classdftfe_1_1force_class.html#ae0ce682396c01b28d8d9701be7c99227">dftfe::forceClass::FNonlinearCoreCorrectionGammaAtomsElementalContribution</a></div><div class="ttdeci">void FNonlinearCoreCorrectionGammaAtomsElementalContribution(std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRho, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ae0d4f29e68ff8ee38a7fd35ec6139f5b"><div class="ttname"><a href="classdftfe_1_1force_class.html#ae0d4f29e68ff8ee38a7fd35ec6139f5b">dftfe::forceClass::d_locally_relevant_dofsForce</a></div><div class="ttdeci">dealii::IndexSet d_locally_relevant_dofsForce</div><div class="ttdef"><b>Definition</b> force.h:842</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ae261f11c045b2f017434091972495abd"><div class="ttname"><a href="classdftfe_1_1force_class.html#ae261f11c045b2f017434091972495abd">dftfe::forceClass::addENonlinearCoreCorrectionStressContribution</a></div><div class="ttdeci">void addENonlinearCoreCorrectionStressContribution(dealii::FEEvaluation&lt; 3, 1, C_num1DQuad&lt; C_rhoNodalPolyOrder&lt; FEOrder, FEOrderElectro &gt;()&gt;(), 3 &gt; &amp;forceEval, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, const unsigned int cell, const dealii::AlignedVector&lt; dealii::VectorizedArray&lt; double &gt; &gt; &amp;vxcQuads, const dealii::AlignedVector&lt; dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; double &gt; &gt; &gt; &amp;derExcGradRho, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;gradRhoCoreAtoms, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;hessianRhoCoreAtoms)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_ae52a8a67d46f56fc2b84a8bd65bcd481"><div class="ttname"><a href="classdftfe_1_1force_class.html#ae52a8a67d46f56fc2b84a8bd65bcd481">dftfe::forceClass::d_cellsVselfBallsClosestAtomIdDofHandler</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::CellId, unsigned int &gt; &gt; d_cellsVselfBallsClosestAtomIdDofHandler</div><div class="ttdef"><b>Definition</b> force.h:880</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_af1d241edc5c6ae87a0557d5c15d2981c"><div class="ttname"><a href="classdftfe_1_1force_class.html#af1d241edc5c6ae87a0557d5c15d2981c">dftfe::forceClass::computeStressEEshelbyEElectroPhiTot</a></div><div class="ttdeci">void computeStressEEshelbyEElectroPhiTot(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const distributedCPUVec&lt; double &gt; &amp;phiTotRhoOutElectro, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValues, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesElectro, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;gradRhoTotalOutValuesElectroLpsp, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;pseudoVLocElectro, const std::map&lt; unsigned int, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &gt; &amp;pseudoVLocAtomsElectro, const vselfBinsManager&lt; FEOrder, FEOrderElectro &gt; &amp;vselfBinsManagerElectro)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_af27b2346c6a37980b2d383d5715607e8"><div class="ttname"><a href="classdftfe_1_1force_class.html#af27b2346c6a37980b2d383d5715607e8">dftfe::forceClass::d_configForceVectorLinFE</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_configForceVectorLinFE</div><div class="ttdef"><b>Definition</b> force.h:748</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_af5004829c8a7762cb185cb280393361d"><div class="ttname"><a href="classdftfe_1_1force_class.html#af5004829c8a7762cb185cb280393361d">dftfe::forceClass::d_cellsVselfBallsDofHandlerForce</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; &gt; d_cellsVselfBallsDofHandlerForce</div><div class="ttdef"><b>Definition</b> force.h:875</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_af5e3b6427522b5b6ca8ba23266612185"><div class="ttname"><a href="classdftfe_1_1force_class.html#af5e3b6427522b5b6ca8ba23266612185">dftfe::forceClass::d_stressKPoints</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, double &gt; d_stressKPoints</div><div class="ttdef"><b>Definition</b> force.h:793</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_af92c2aed2fe12b37821f91467bcf454d"><div class="ttname"><a href="classdftfe_1_1force_class.html#af92c2aed2fe12b37821f91467bcf454d">dftfe::forceClass::distributeForceContributionFPSPLocalGammaAtoms</a></div><div class="ttdeci">void distributeForceContributionFPSPLocalGammaAtoms(const std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; &amp;forceContributionFPSPLocalGammaAtoms, const std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, unsigned int &gt; &amp;atomsForceDofs, const dealii::AffineConstraints&lt; double &gt; &amp;constraintsNoneForce, distributedCPUVec&lt; double &gt; &amp;configForceVectorLinFE)</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_afa2ea536e29cb75ad160235f1b809d3d"><div class="ttname"><a href="classdftfe_1_1force_class.html#afa2ea536e29cb75ad160235f1b809d3d">dftfe::forceClass::configForceLinFEFinalize</a></div><div class="ttdeci">void configForceLinFEFinalize()</div></div>
+<div class="ttc" id="aclassdftfe_1_1force_class_html_afe454b4a084001b8f063505a701c5f75"><div class="ttname"><a href="classdftfe_1_1force_class.html#afe454b4a084001b8f063505a701c5f75">dftfe::forceClass::printAtomsForces</a></div><div class="ttdeci">void printAtomsForces()</div><div class="ttdoc">prints the currently stored configurational forces on atoms and the Gaussian generator constant used ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a></div><div class="ttdoc">Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential....</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:36</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="adftd_8h_html"><div class="ttname"><a href="dftd_8h.html">dftd.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="amesh_movement_gaussian_8h_html"><div class="ttname"><a href="mesh_movement_gaussian_8h.html">meshMovementGaussian.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a13fd02a4baac4d585d5b300bde905b89"><div class="ttname"><a href="namespacedftfe.html#a13fd02a4baac4d585d5b300bde905b89">dftfe::C_num1DQuad</a></div><div class="ttdeci">constexpr unsigned int C_num1DQuad()</div><div class="ttdoc">1d quadrature rule order</div><div class="ttdef"><b>Definition</b> constants.h:39</div></div>
+<div class="ttc" id="anamespacedftfe_html_a7c7b12a9d172ba6c66e1918f2211bbaf"><div class="ttname"><a href="namespacedftfe.html#a7c7b12a9d172ba6c66e1918f2211bbaf">dftfe::C_numCopies1DQuadNLPSP</a></div><div class="ttdeci">constexpr unsigned int C_numCopies1DQuadNLPSP()</div><div class="ttdoc">number of copies 1d quad rule non-local PSP</div><div class="ttdef"><b>Definition</b> constants.h:147</div></div>
+<div class="ttc" id="anamespacedftfe_html_ade137f80833458700db8be2681468570"><div class="ttname"><a href="namespacedftfe.html#ade137f80833458700db8be2681468570">dftfe::C_numCopies1DQuadLPSP</a></div><div class="ttdeci">constexpr unsigned int C_numCopies1DQuadLPSP()</div><div class="ttdoc">number of copies 1d quad rule local PSP</div><div class="ttdef"><b>Definition</b> constants.h:162</div></div>
+<div class="ttc" id="aoncv_class_8h_html"><div class="ttname"><a href="oncv_class_8h.html">oncvClass.h</a></div></div>
+<div class="ttc" id="avself_bins_manager_8h_html"><div class="ttname"><a href="vself_bins_manager_8h.html">vselfBinsManager.h</a></div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="oncv_class_8h_source.html">oncvClass.h</a>&quot;</code><br />
+<code>#include &lt;memory&gt;</code><br />
+<code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code><br />
+</div>
+<p><a href="force_wfc_contractions_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1force" id="r_namespacedftfe_1_1force"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1force.html">dftfe::force</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a294d942d6dd7f9cc3b96a52ca8a2cf22" id="r_a294d942d6dd7f9cc3b96a52ca8a2cf22"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </td></tr>
+<tr class="memitem:a294d942d6dd7f9cc3b96a52ca8a2cf22"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1force.html#a294d942d6dd7f9cc3b96a52ca8a2cf22">dftfe::force::wfcContractionsForceKernelsAllH</a> (std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureId</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nlpspQuadratureId</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">oncvClassPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">spinPolarizedFlag</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">spinIndex</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesH</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">partialOccupanciesH</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">kPointCoordinates</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MLoc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuadsNLP</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">eshelbyTensorQuadValuesH</a>, <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattenedH</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isPsp</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isFloatingChargeForces</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">addEk</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
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+<a href="force_wfc_contractions_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef forceWfcContractions_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define forceWfcContractions_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="oncv_class_8h.html">oncvClass.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;memory&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span> </div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>{</div>
+<div class="foldopen" id="foldopen00030" data-start="{" data-end="}">
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1force.html">   30</a></span>  <span class="keyword">namespace </span>force</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  {</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>    <span class="keyword">template</span> &lt;dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1force.html#a294d942d6dd7f9cc3b96a52ca8a2cf22">   34</a></span>    <a class="code hl_function" href="namespacedftfe_1_1force.html#a294d942d6dd7f9cc3b96a52ca8a2cf22">wfcContractionsForceKernelsAllH</a>(</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>      std::shared_ptr&lt;</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>        <a class="code hl_class" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations&lt;dataTypes::number, double, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>        &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureId</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nlpspQuadratureId</a>,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>      <span class="keyword">const</span> std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>      std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::oncvClass&lt;dataTypes::number, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">oncvClassPtr</a>,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataTypes::number</a> *               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spinPolarizedFlag</a>,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spinIndex</a>,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesH</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partialOccupanciesH</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointCoordinates</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MLoc</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      N,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numQuadsNLP</a>,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keywordtype">double</span> *                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eshelbyTensorQuadValuesH</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataTypes::number</a> *</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattenedH</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifdef</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">USE_COMPLEX</a></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataTypes::number</a></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>        *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">projectorKetTimesPsiTimesVTimesPartOccContractionPsiQuadsFlattenedH</a>,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endif</a></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     interBandGroupComm,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isPsp</a>,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isFloatingChargeForces</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">addEk</a>,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>  } <span class="comment">// namespace force</span></div>
+</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1basis_1_1_f_e_basis_operations_html"><div class="ttname"><a href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1force_html_a294d942d6dd7f9cc3b96a52ca8a2cf22"><div class="ttname"><a href="namespacedftfe_1_1force.html#a294d942d6dd7f9cc3b96a52ca8a2cf22">dftfe::force::wfcContractionsForceKernelsAllH</a></div><div class="ttdeci">void wfcContractionsForceKernelsAllH(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; dataTypes::number, double, memorySpace &gt; &gt; &amp;basisOperationsPtr, const unsigned int densityQuadratureId, const unsigned int nlpspQuadratureId, const std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; &amp;BLASWrapperPtr, std::shared_ptr&lt; dftfe::oncvClass&lt; dataTypes::number, memorySpace &gt; &gt; oncvClassPtr, const dataTypes::number *X, const unsigned int spinPolarizedFlag, const unsigned int spinIndex, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;eigenValuesH, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;partialOccupanciesH, const std::vector&lt; double &gt; &amp;kPointCoordinates, const unsigned int MLoc, const unsigned int N, const unsigned int numCells, const unsigned int numQuads, const unsigned int numQuadsNLP, double *eshelbyTensorQuadValuesH, dataTypes::number *projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattenedH, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const bool isPsp, const bool isFloatingChargeForces, const bool addEk, const dftParameters &amp;dftParams)</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="aoncv_class_8h_html"><div class="ttname"><a href="oncv_class_8h.html">oncvClass.h</a></div></div>
+</div><!-- fragment --></div><!-- contents -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">forceWfcContractionsDeviceKernels.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="force_wfc_contractions_device_kernels_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#  ifndef forceWfcContractionsDeviceKernels_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#    define forceWfcContractionsDeviceKernels_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>{</div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>  <span class="keyword">namespace </span>forceDeviceKernels</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>  {</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>    nlpContractionContributionPsiIndex(</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>  wfcBlockSize,</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>  blockSizeNlp,</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>  numQuadsNLP,</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>  startingIdNlp,</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>      <span class="keyword">const</span> ValueType *   projectorKetTimesVectorPar,</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>      <span class="keyword">const</span> ValueType *   gradPsiOrPsiQuadValuesNLP,</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> *      partialOccupancies,</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *nonTrivialIdToElemIdMap,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *projecterKetTimesFlattenedVectorLocalIds,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      ValueType *         nlpContractionContribution);</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType&gt;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    computeELocWfcEshelbyTensorContributions(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> wfcBlockSize,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>                                             <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> cellsBlockSize,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>                                             <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numQuads,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>                                             <span class="keyword">const</span> ValueType *  psiQuadValues,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>                                             <span class="keyword">const</span> ValueType *gradPsiQuadValues,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>                                             <span class="keyword">const</span> <span class="keywordtype">double</span> *   eigenValues,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>                                             <span class="keyword">const</span> <span class="keywordtype">double</span> *partialOccupancies,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>#    ifdef USE_COMPLEX</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>                                             <span class="keyword">const</span> <span class="keywordtype">double</span> kcoordx,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>                                             <span class="keyword">const</span> <span class="keywordtype">double</span> kcoordy,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>                                             <span class="keyword">const</span> <span class="keywordtype">double</span> kcoordz,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>#    endif</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>                                             <span class="keywordtype">double</span> *eshelbyTensorContributions</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>#    ifdef USE_COMPLEX</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>                                             ,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>                                             <span class="keyword">const</span> <span class="keywordtype">bool</span> addEk</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>#    endif</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    );</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>  } <span class="comment">// namespace forceDeviceKernels</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+</table>
+</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_a" name="index_a"></a>- a -</h3><ul>
+<li>a0&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a86543e9d7b4d803fad619e36c0d51206">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>absLinearSolverTolerance&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a402d6a6709fccbd8e959074a60493330">dftfe::dftParameters</a></li>
+<li>absLinearSolverToleranceHelmholtz&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1684d75d45b963a44412817777951eb6">dftfe::dftParameters</a></li>
+<li>absPoissonSolverToleranceLRD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad7cbe04ea4d188239c949d944e84b338">dftfe::dftParameters</a></li>
+<li>accumAddLocallyOwnedContrRecvBufferFromTargetProcs()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a6c316c5616cd424ad17ce9eb1b0ac822">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a></li>
+<li>accumulateAddLocallyOwned()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab203446168a9aa0d7e87c60840552689">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ade408c71328c67f07f1c39b2856e23e3">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>accumulateAddLocallyOwnedBegin()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad7a36d116aa000cbcd0bf0e5a5129c68">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ae8d232988ecd860b3e2142cc009a3a04">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>accumulateAddLocallyOwnedEnd()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a694fae78f2e2e396682f10366f4052ab">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a200dacffba340cafbc9de789221bd65a">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>accumulateForceContributionGammaAtomsFloating()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a9d1d00f812ff11a9595a931cc5d30120">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>accumulateFromCellNodalData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5fdc7f28aaeab8d6a5b6fc2482983f63">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>accumulateFromCellNodalDataKernel()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a7b0385930e82c2215848351767f1f">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>adaptAndersonMixingParameter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a55babd0916263f0c5ac0648877280f2b">dftfe::dftParameters</a></li>
+<li>adaptiveRankRelTolLRD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9c175299d9cf1d8f126a43cfa5b21879">dftfe::dftParameters</a></li>
+<li>add()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a5b52d14c34a928dc597f25ee92cb4f42">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a>, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aca286dacf130ec5477f447685f6d1c81">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a42d20c5ad908996be22d9bc6a452e5d4">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>addAndScale()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a771707a4824859b04fc8fc507c4a1526">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>addAtomicRhoQuadValuesGradients()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a63cc1d4f225905e62d69f4615eb0442e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addENonlinearCoreCorrectionStressContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ae261f11c045b2f017434091972495abd">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addENonlinearCoreCorrectionStressContributionSpinPolarized()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a4a76b3d36612b8b3768adc25c8de83bc">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addEPhiTotSmearedStressContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ae0371481dc0415522475f6b0279adbb4">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addEPSPStressContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a034ecf5674eebf76a7304936052a652d">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addEVselfSmearedStressContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a757557bbad7fa42a58c04579d7eb9b8b">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addMixingVariable()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a7fbd7a3ab7ed2b6386cbdf6656318beb">dftfe::MixingScheme</a></li>
+<li>addVariableToInHist()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a490a9e2d06eff41f5e79e590f9928d43">dftfe::MixingScheme</a></li>
+<li>addVariableToResidualHist()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a7752db5a71fed915e2f0d723a4c40f17">dftfe::MixingScheme</a></li>
+<li>algoType&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a40fb2d3380832b149dd90523b1747616">dftfe::dftParameters</a></li>
+<li>allocate()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html#a981500905019ef9b78e56d5713aade52">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#af201536ce4ca5abc9a6dca688881817a">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></li>
+<li>allowFullCPUMemSubspaceRot&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a497d496bcf9221c1b0964e614933a5ea">dftfe::dftParameters</a></li>
+<li>allowMultipleFilteringPassesAfterFirstScf&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a638d63fe92653d90795ee8a8725b8991">dftfe::dftParameters</a></li>
+<li>AngTobohr&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a9329c04b16c9e50a77afe8004e099e7c">dftfe::molecularDynamicsClass</a></li>
+<li>aposterioriMeshGenerate()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa2db3a35f38977768e09cc214d7bcc91">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyAllReduceOnCconjtransX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8b735c24d3d0c32f4ec903d374fc7c41">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyCconjtransOnX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a128b581e50cb3d8c0d676494f20148e7">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyCOnVCconjtransX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a593657a354eea1110e2c70ccec119341">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyCVCconjtransOnX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3fc8c55e25cf56a9488af87fc4d01456">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyHomogeneousDirichletBC()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a1e31a4e4affb182a1043e7ebc0ecb89b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyKerkerPreconditionerToTotalDensityResidual()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6c48849dbb4d9b15c9f742587c90fcb8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyMultipoleDirichletBC()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab1c71723b87ddd2d6f5e791b9e79a0ea">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyPeriodicBCHigherOrderNodes()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2e1ed95d5c8e435864c3fd1ba4ee0be7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyVCconjtransOnX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af2d45da243c92a979c321e14d8c0068a">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyVOnCconjtransX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9f19d62d13a0a006da7d6cfd33edbb07">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyWaveFunctionDependentVxc()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a5290a31b8b9289da921fa5a12220d337">dftfe::excWavefunctionBaseClass</a>, <a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aaf4405c5e15b70d82bfe12b9642ccd65">dftfe::excWavefunctionNoneClass</a></li>
+<li>areAllCellsAffine&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1424645e0b762a66472682fd64df14a7">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>areAllCellsCartesian&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aca9e6e3a1024e9ace1a34e6a3584987f">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>AtomCenteredSphericalFunctionBessel()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0d17636c0858e1db7a030ea5af2a352f">dftfe::AtomCenteredSphericalFunctionBessel</a></li>
+<li>AtomCenteredSphericalFunctionCoreDensitySpline()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html#a373536a0dd2d86bd51f56a1cdc8eccba">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline</a></li>
+<li>AtomCenteredSphericalFunctionGaussian()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#af2bf10390ff5f2ab9f22d639acada402">dftfe::AtomCenteredSphericalFunctionGaussian</a></li>
+<li>AtomCenteredSphericalFunctionLocalPotentialSpline()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html#a33cb3d06e7e929fe7fae5a07fd35e2ae">dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline</a></li>
+<li>AtomCenteredSphericalFunctionOneOverR()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ae2e6fec8ccd97352d456cd0a4e8a5272">dftfe::AtomCenteredSphericalFunctionZOverR</a></li>
+<li>AtomCenteredSphericalFunctionProjectorSpline()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html#ae3ec1777699a250084ddcb85d3bafbae">dftfe::AtomCenteredSphericalFunctionProjectorSpline</a></li>
+<li>AtomCenteredSphericalFunctionSinc()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a64123e195517f7833a3b3b16dd7e12f9">dftfe::AtomCenteredSphericalFunctionSinc</a></li>
+<li>AtomCenteredSphericalFunctionValenceDensitySpline()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html#a105e14f3121d48910e50439a50b9f0d1">dftfe::AtomCenteredSphericalFunctionValenceDensitySpline</a></li>
+<li>AtomicCenteredNonLocalOperator()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a99d27e7123147c740707647893a5e7a5">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>atomicMassesFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6cc82f371365551da05d3cfea5687716">dftfe::dftParameters</a></li>
+<li>atomLocations&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2da1ee7221aa1ae95ded1dd5f784dd71">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>atomLocationsFractional&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a0b14012b6867570cfd7c303fd0a24efc">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>AtomPseudoWavefunctions()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#ac25f8f36e022c138dc0853bde42de731">dftfe::AtomPseudoWavefunctions</a></li>
+<li>atomSupportInElement()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a13eb26af02aeccbf0ff3efc6a2925ba0">dftfe::AtomCenteredSphericalFunctionContainer</a>, <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa7d5113d2b676c3b8a35675e7fd52377">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>atomTypes&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aeaf41a588180be4774af860c798160c3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>autoAdaptBaseMeshSize&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a56b4fc41868709c7f427299e6d3df482">dftfe::dftParameters</a></li>
+<li>autoDeviceBlockSizes&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ae5c023b60b3fe965e0ce886091973a31">dftfe::dftParameters</a></li>
+<li>AX()&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#a32839116a83e5a699408bdf46944a0d8">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a080f87858752f6e4e1df13c8531e310c">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>axpby()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a001bb5b32ff6ea27a64fa2e884a0b2c0">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>axpyStridedBlockAtomicAdd()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aabb2fbf74b5650f72728675b8335e7ac">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/functions_b.html b/functions_b.html
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+<div class="SRPage">
+<div id="SRIndex">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_b" name="index_b"></a>- b -</h3><ul>
+<li>bandParalOpt&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa4fe36d23263644ac872258927d03e92">dftfe::dftParameters</a></li>
+<li>begin()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af8a4c6b84e2352de812cdae573757ad3">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aeae2e55c0e10f389bc65f700c6611719">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>betaTol&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac6e1f8444a5ea78a20a6c517263c502e">dftfe::dftParameters</a></li>
+<li>BFGSNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a7c779acbcd088400feb144b0f19f57c4">dftfe::BFGSNonLinearSolver</a></li>
+<li>bfgsStepMethod&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a2ba952eaa8a068c93a44e6e525f3cc11">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ab5f347c4c0f185723a1fc29c9d441341">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1run_parameters.html#a5ca3cf11f7de236f33e8cc81406fa4f2">dftfe::runParameters</a></li>
+<li>blacs_context&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a36e29408bd08e1957900970d51306fe2">dftfe::ProcessGrid</a></li>
+<li>BLASWrapper()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#abc0b5c6e2945e72a5f1d8cc8b6e5023d">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>bLow&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a38f5c1429bb399a79cf2b6f80ef9b00e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>bohrToAng&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#abc558788de8d87fb53ce7f0912e7ad35">dftfe::molecularDynamicsClass</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_c.html b/functions_c.html
new file mode 100644
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+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
+</script>
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_c" name="index_c"></a>- c -</h3><ul>
+<li>CalculateForceonImage()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a9257d35d3b5ad9345f284edd578679cb">dftfe::nudgedElasticBandClass</a></li>
+<li>CalculateForceparallel()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7f0d81485ce18a331f66f01588af1068">dftfe::nudgedElasticBandClass</a></li>
+<li>CalculateForceperpendicular()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a650d1350971f9941c2bb3f152e63ceba">dftfe::nudgedElasticBandClass</a></li>
+<li>calculateNearestAtomDistances()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8c401f173a72b692faa749ec49727939">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>CalculatePathLength()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#acd23065753962817bd09473b5aa8107b">dftfe::nudgedElasticBandClass</a></li>
+<li>CalculatePathTangent()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a90a3e1c746f57c4f4f5ba8e82948738f">dftfe::nudgedElasticBandClass</a></li>
+<li>calculateSmearedChargeWidths()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a9fcbac29b3b715625df69b0283532427">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>CalculateSpringConstant()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a8287c47bc8392739cf1785a836b12681">dftfe::nudgedElasticBandClass</a></li>
+<li>CalculateSpringForce()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a70b97382141db346d572f186c16349b3">dftfe::nudgedElasticBandClass</a></li>
+<li>cellConstraintType&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0e385f4f7a1aaf0047d2d0395a52dbd6">dftfe::dftParameters</a></li>
+<li>cellID()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae9d20b98e43a508cb788c9b0a534455d">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellIndex()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8a5d936dc321091af299af8cbac95709">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellInverseMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a694c059ab6fb49f3201e3151a8ce43">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellInverseMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2fcc54a125ce588c675d745dfc4b5a33">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellInverseSqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad4cbee2f9a4488be086275e2e0a4e1ae">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellInverseSqrtMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af89a33eaaae5b085c52ce16accc1d642">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellMapTable&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a6200868efbeb3c1c71602a39857e341f">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>cellMassMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af5fd76f49f5b308de43079d8861b14bc">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
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+<li>cellMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0c84683ff1123333bb30b3baf44fb01c">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa92a7d44f550136f11d2ee4892b55769">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellOptSolver&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a205d2f2fe0f21a6f555c986160888f92">dftfe::dftParameters</a></li>
+<li>cellSqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a979356785aeb651740daf3ff953255e0">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellSqrtMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a957416b5d5a1cc03c1531d09aca60338">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellStiffnessMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a466e44a3c795df64bc010c3ba4b633f6">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellStiffnessMatrixBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2eb2f4a9551c21f7717ce63cdfb1eac9">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellsTypeFlag()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a182ad4e188808b47c915c1205660a2ed">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>CG&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a883a7e31d18eec587cbd5c3b051458f9">dftfe::dealiiLinearSolver</a></li>
+<li>cgPRPNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aac1c94491ec3af84a823082eac62e856">dftfe::cgPRPNonLinearSolver</a></li>
+<li>chebyshevFilterPolyDegreeFirstScfScalingFactor&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a43f51b3966bed047170a2943183d74da">dftfe::dftParameters</a></li>
+<li>chebyshevOrder&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af4bc86c7dd5fd54bcd8d713f0251b52d">dftfe::dftParameters</a></li>
+<li>chebyshevOrthogonalizedSubspaceIterationSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a89c63d828f3841b92e2e13b1675d39ed">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></li>
+<li>chebyshevTolerance&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#acb6168d145afa1ba83fe63881eefabf0">dftfe::dftParameters</a></li>
+<li>chebyWfcBlockSize&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a267accfb7898b561519dee248a98e9c8">dftfe::dftParameters</a></li>
+<li>check_parameters()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a166f01e993b958c7eec268548241d415">dftfe::dftParameters</a></li>
+<li>checkConstraintsConsistency()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a5f788b4faeea455b1d920b401c1bbad7">dftfe::triangulationManager</a></li>
+<li>checkPeriodicSurfaceRefinementConsistency()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a565b8a3f11c4962037a7c40898785278">dftfe::triangulationManager</a></li>
+<li>checkRestart()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#af45d01df8cecc83bc29edd04cc1cba98">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7f179324e5c2d39426ee1d3a05dba36e">dftfe::nudgedElasticBandClass</a></li>
+<li>checkWolfe()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0afeac45ca2c95573eb520c506b9bc2c">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae780b063ee580cad94cda91b626f3769">dftfe::LBFGSNonLinearSolver</a></li>
+<li>clear()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8e5c3636aa3796d457ee5abbf6132f28">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#af7953d12570966cd8c714ca100d6b220">dftfe::dftfeWrapper</a>, <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a1abbc8b2e08f82ce118afce518629a62">dftfe::dftUtils::constraintMatrixInfo</a>, <a class="el" href="classdftfe_1_1exc_manager.html#ab757060667a98e7fe4bdf7b8991fe33e">dftfe::excManager</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a208add694f68451e4d7dadb63ee24782">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a998f773c54881aa83edf83a21bf7d4a5">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>clearHistory()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a05f44fc9c96365483edf66f9546777c2">dftfe::MixingScheme</a></li>
+<li>clearMaps()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a8d58acc3cbc12c3bfd33a4da5f5576b2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>clearRhoData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aef8ce36a5ec9aa30f121f6bbea3fc519">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>clearScratchMultiVectors()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a72e7e61c341668f67ee7e654156cf0f7">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>column_block_size&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab16408c54c2082adfbca8c7a143f5028">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>CompositeData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_composite_data.html#abf075a97ea1ac713b7ecfbbc33c95e8b">dftfe::dftUtils::CompositeData</a></li>
+<li>compute_cholesky_factorization()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6e90313134e463ddf7374ee2023ba032">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>compute_fermienergy()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab1ea643191363b0c341204e8eac60076">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_fermienergy_constraintMagnetization()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad25b1640ed3e3e232caeccb6dbaab11f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_ldos()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad6253bc9fcf9dc36d0efbdae2e1f0dcb">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_localizationLength()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6f0f7e67103124bc348ffce471640b60">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_lu_factorization()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8ce68e532d59d501135b8c49f0ad174f">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>compute_pdos()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a95a8ba5326648defc9ae4c04cd3ca3e6">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_rhoOut()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa00581f29262e212b41b91488fee4222">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_tdos()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a668a1681a61baa1a91e134bc68fbc633">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeAdaptiveAndersonMixingParameter()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#ad9e56f3e3f0003039168d2e624d42c44">dftfe::MixingScheme</a></li>
+<li>computeAndersonMixingCoeff()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a3e841e62f6e56306f5dd1cb3a1f53e72">dftfe::MixingScheme</a></li>
+<li>computeAndSymmetrize_rhoOut()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a923fb69cbaf84f938713a65e4c96f65a">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeAtomsForces()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a289d10877381adba3597723949aaeeb4">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeAtomsForcesGaussianGenerator()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a0c1baf34cf773178c7f2b651eeeb5dfd">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeCellHamiltonianMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a65903ad4f66834bfb8a67f99707279f2">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>computeCellHamiltonianMatrixExtPotContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a60e16f6dfe75a0d09e86d9b1a2548c17">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>computeCellMassMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a12dfe49ca3c3793a0ed3c490fa4927e2">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeCellStiffnessMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaea1d90d6abba6687b0d064949b75396">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeCMatrixEntries()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7d0a8b8dc53a13c91990cb8702797b5c">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceEEshelbyEElectroPhiTot()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a5b6229382c439086ea7bcff3d6d432d0">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a18b750d31d30f24e50d9b3f08164082f">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceEselfLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a2c29256e4705b43622af0f73cb3c7f37">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceEselfNoSurfaceLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a6661a80d363012653f41add13aac4619">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForcePhiExtLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ac30a961cd15b4731246d3f814ccd595e">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceTotalLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a6af45423fcb64c23b82bdea992226d8a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeDeltaD()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e148abbafa347569ce898ee0252c5af">dftfe::cgPRPNonLinearSolver</a></li>
+<li>computeDeltas()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a26f389399477411e2bd73cc0434442bf">dftfe::cgPRPNonLinearSolver</a></li>
+<li>computeDensityBasedEnergyDensity()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#a86691254caff4cbc82ea2a5300f8c3dc">dftfe::excDensityBaseClass</a>, <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a47d9245c0218f296212e3b619339f45d">dftfe::excDensityGGAClass</a>, <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a211cba15562570d14f0dc1939245b426">dftfe::excDensityLDAClass</a></li>
+<li>computeDensityBasedFxc()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#ae4c3fb6a4e629abd478353c9a927bd12">dftfe::excDensityBaseClass</a>, <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a7c17e563a21fe71e85c2c7b32fd76af5">dftfe::excDensityGGAClass</a>, <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#ae989036a9c41bae6608e42b10a5b5a79">dftfe::excDensityLDAClass</a></li>
+<li>computeDensityBasedVxc()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#a8f53adc86d6f28ec0ca340120dac7070">dftfe::excDensityBaseClass</a>, <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a1abd24bdd7e5221a62a11e78f82a4377">dftfe::excDensityGGAClass</a>, <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#af135a1d6ae95e20b76f038afae56f539">dftfe::excDensityLDAClass</a></li>
+<li>computeDFTDCorrection()&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a9678ff2882412d84267d8256bd2bf234">dftfe::dispersionCorrection</a></li>
+<li>computeDFTFreeEnergy()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#aeecf15844b4e6fc0005f8a5ba321a1da">dftfe::dftfeWrapper</a></li>
+<li>computeDiagonalA()&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#a5db62e0f9189cc375a1f13bb071a4ce0">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a2db6195ac0129cd852cff44c06262965">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>computeDispresionCorrection()&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#ad07f240b59b757a39b913611fa7597b0">dftfe::dispersionCorrection</a></li>
+<li>computeElementalNonLocalPseudoOVDataForce()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ab2b773e679ab8e27e665096c658f8179">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeEnergy()&#160;:&#160;<a class="el" href="classdftfe_1_1energy_calculator.html#ad280192d061adcaff751e50959b2cc0f">dftfe::energyCalculator</a></li>
+<li>computeEnergyEverySCF&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a802cf41fa22e01e0ff4f4eec1bb47ea0">dftfe::dftParameters</a></li>
+<li>computeEntropicEnergy()&#160;:&#160;<a class="el" href="classdftfe_1_1energy_calculator.html#a1f47ac488d9823bb083a31bb6730e8b3">dftfe::energyCalculator</a></li>
+<li>computeEta()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ae775910470c51a65a373b4ff70011ad5">dftfe::cgPRPNonLinearSolver</a></li>
+<li>computeFloatingAtomsForces()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a850c9d90e38060347cda17702e36e071">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeHx()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad38d152f3b493423b7a643ba80232311">dftfe::LBFGSNonLinearSolver</a></li>
+<li>computeIncrement()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#a3bee91967e0e4f6fae3676c83d583b66">dftfe::meshMovementAffineTransform</a>, <a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#ae3bdfb1d098b810a802f8cb9931c3a25">dftfe::meshMovementGaussianClass</a></li>
+<li>computeIncrementTwoStep()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#ab9a2bcda8b4c09c32454323277b379a6">dftfe::meshMovementGaussianClass</a></li>
+<li>computeInverseSqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a52706ca06f68ff021f4a29c64705c472">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeLocalrhoOut()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#acfa44b9463428b03aea8d9046005f6b3">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeMaximumHighestOccupiedStateResidualNorm()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae640a2abd1c3f9a6df5e9af53b82ec78">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeMeanValueConstraint()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#a281466439e2358bbe58bafea27f61c06">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>computeMixingMatrices()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#abb845cb32f3c910b7677c5266625f3a9">dftfe::MixingScheme</a></li>
+<li>computeMultipoleMoments()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3714ddc8856200c7787bbd5466e902d2">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeNewtonStep()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a55dbb50629e2baef41ccbbe8da63622a">dftfe::BFGSNonLinearSolver</a></li>
+<li>computeNonlocalPseudoPotentialConstants()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a244be0f11494bbe292c8709ecdfc0898">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>computeOutputDensityDirectionalDerivative()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#acdefebabc3b1ec12db8c077c1e92b79a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeResidualL2Norm()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a124bb0c681b685fa3ccff00b8dc1d4d2">dftfe::cgPRPNonLinearSolver</a></li>
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+<li>computeResidualQuadData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac8dbae492f3f47c14cde2e57048e6a2f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRFOStep()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af138aa8db7da640b332f4b431714118b">dftfe::BFGSNonLinearSolver</a></li>
+<li>computeRhoInitialGuessFromPSI()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a547e20a49731c01009d4ed937c5bb18e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac919adb07b374148118eff897e7b48fc">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRhoNodalFromPSI()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a988133cac136e9cacf691b259e96127a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRhoNodalMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac94d727b8ebe8274dd9e697e2d88abc0">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRhs()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a4edad82ddfed26efcc1d242ca4bf698e">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#acb14312aef422e11b21070d9342ff8b9">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a4bd27843fa4d2ff0927abc5a0b93eb2d">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
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+<li>computeStress()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a6b9faf3b6e83f93f4871b6cd2ed5fac6">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#ad4a66cc1d352fca53cfbf42dd4276972">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#ad188c1077830a41b10b6c94d5a43f8e1">dftfe::dftfeWrapper</a>, <a class="el" href="classdftfe_1_1force_class.html#aa19c28a56fed696796af7ba3b8a5b9ef">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeStressEEshelbyEElectroPhiTot()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#af1d241edc5c6ae87a0557d5c15d2981c">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeStressEEshelbyEPSPEnlEk()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a9c1284f33dc5fadd746f0e9c732cddd4">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeStressEself()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ac209810cecc13ce01f99b0ecea551262">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeTotalNumberUnknowns()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7bb90f7e15efc7aad6a2ddab565eb60a">dftfe::cgPRPNonLinearSolver</a></li>
+<li>computeTraceXtHX()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab8a2284b0304e6e20d85b7ef98e379c1">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeTraceXtKX()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aaccec3a8909f5d2bbb9263abf5631988">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeTrustRadius()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae933250fa74d21f28232979c2b8b748a">dftfe::BFGSNonLinearSolver</a></li>
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+<li>computeVEffExternalPotCorr()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a882c8711bcd25886854c9b3edf4dac21">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>computeVEffPrime()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aae03af07f6451f3f7939d20e3e74911b">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>computeVolume()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4094d121bc42b6237cbdffeb4e289e32">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeVselfFieldGateauxDerFD()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6484a9f68e5aa6f4ce73843ab5dcb842">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeWaveFunctionDependentExcEnergy()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#af68e3fda8e202c167a35fadd778de170">dftfe::excWavefunctionBaseClass</a>, <a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aed45b4171bbd0bb8fefe5f84c6eb4dc0">dftfe::excWavefunctionNoneClass</a></li>
+<li>computeWeightedCellMassMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2ee61fb405bd52f8879de11a312335cc">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeWeightedCellNjGradNiMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a71a0d1f34faa95585415244991913626">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeWeightedCellNjGradNiPlusNiGradNjMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9c13d83fbd89cec84ee6fcc5065f6bee">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeXCEnergyTerms()&#160;:&#160;<a class="el" href="classdftfe_1_1energy_calculator.html#afd64fdb6845dc5c9c4e5e41264cc1314">dftfe::energyCalculator</a></li>
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+<li>config&#160;:&#160;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html#a9859a80c4ee044adff1433f2d4eb422a">dftfe::pseudoUtils::Element</a></li>
+<li>configForceLinFEFinalize()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#afa2ea536e29cb75ad160235f1b809d3d">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>configForceLinFEInit()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a2842351f2741f6edacd137b2c2e13ac8">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>configuration()&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a5803e1ede7d82bd940e5abe3c0478bdf">dftfe::pseudoUtils::PeriodicTable</a></li>
+<li>conjugate()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a46ffac5802f6c8aa4e4f8faf739b85f7">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>consistentPeriodicBoundaryRefinement()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a662de7ec8d3fbe57cdb460133871d803">dftfe::triangulationManager</a></li>
+<li>const_iterator&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abf5239a637f4c71499d80dc3a06600ed">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac513760c004d528c08047207c4e08974">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>const_reference&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2bf4b104f134d0b779481b45a09c1068">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aaee050daa72355825f91816d3b938e3b">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
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+<li>constraintMagnetization&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9262ed79b6bc10ba8c2ab5eaa50f0a71">dftfe::dftParameters</a></li>
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+<li>constraintsNoneDataInfo&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4a213ffbb8e0501e4a9f01bdaaefa53a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>constraintsNoneEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#acedd131117e8c7213468b9bed2b5fd78">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>constraintsNoneEigenDataInfo&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a94ce80933fe52a291dbef96e3389c5d7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>constraintsParallelCheck&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4fde431f4729c4272886c298b22316fc">dftfe::dftParameters</a></li>
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+<li>copy()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">dftfe::utils::MemoryTransfer&lt; memorySpaceDst, memorySpaceSrc &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html#a336d7a356fef3808cfef07baecb9931e">dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a></li>
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+<li>copyFrom()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a994cab8adfaf2185ea6cc428d7d76011">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
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+<li>copyTo()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>copyValueType1ArrToValueType2Arr()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aac089d7846e364a3f9b96360b5c35bf2">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a097cad60d91ece603253bfe014cf7d63">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a></li>
+<li>coreNuclearDensityPresent()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a94fe3b90df923da245c7cea8e1929ea0">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
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+<li>createAtomBinsSanityCheck()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ad6061e11aa96ae2515c432b0cfee1e4e">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
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+<li>createAtomCenteredSphericalFunctionsForLocalPotential()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a454c2aa42259ac1802a9f5ec1e4cb0a2">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
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+<li>createBinObjectsForce()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a1bf2297f8ea44ad0858b987dabb0702a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>createConstraintsFromSerialDofhandler&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a24feae6c0b4d8ed6233d67a2b54c72ed">dftfe::dftParameters</a></li>
+<li>createMasterChargeIdToImageIdMaps()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3585251402041d382edbe690e9ba17cb">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>createMultiVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aeca3d40cc4d4671698e7fd3d1beac265">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>createpRefinedDofHandler()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6b537567bdf342769b03303a4788e62d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>createScratchFolder()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a810e943c0e3d9766360ad06e9b1d2d3a">dftfe::dftfeWrapper</a></li>
+<li>createScratchMultiVectors()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#accf06cffc1c3c03ad2ce259c588dafae">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>crys2cart()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a1585560991e1d68f7918a845d4d324e2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<title>DFT-FE: Class Members</title>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_d" name="index_d"></a>- d -</h3><ul>
+<li>d_A&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a0bde59882d9dedb7ac7caa8c851054b9">dftfe::MixingScheme</a></li>
+<li>d_adaptiveMixingParameterDecAllIterations&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a58cad338830dd0d0fa7e7bc661b28fd5">dftfe::MixingScheme</a></li>
+<li>d_adaptiveMixingParameterDecLastIteration&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a72c895083084600e2d0784bfdac8ed35">dftfe::MixingScheme</a></li>
+<li>d_adaptiveMixingParameterIncAllIterations&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a9aca75502df53d119957f82b608b0d7a">dftfe::MixingScheme</a></li>
+<li>d_adaptMixingParameter&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a243fbf95ac95da612f9f188e5a39eb13">dftfe::MixingScheme</a></li>
+<li>d_affineTransformMesh&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#abb3f57468b2002ab62deb0fcc7914f01">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_allowGaussianOverlapOnAtoms&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a379686f32f304210a52bdff9280c83ac">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_allOwnedRanges&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a81f9493179a3fadaba40ba45c9c03942">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>d_AllReduceCompleted&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a278e8342a3c761eb4e9116a3c6a99738">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_alpha&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7a204d605305c382ddf991f97b992762">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_alphaChk&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a631af583436505c49bef2ab2c9ab6428">dftfe::cgPRPNonLinearSolver</a></li>
+<li>d_anyMixingParameterAdaptive&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a1794164d4d93ce85f9c2544d23064e2b">dftfe::MixingScheme</a></li>
+<li>d_AtomCenteredFnIdsNumberingMapCurrentProcess&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a77cc8f09887959a5c36f3817625a5c93">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomCenteredKpointIndexedSphericalFnQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a04defe344a33a9609c9027905ff4608d">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af9a209e110e6e49652b1e4fafb6df666">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomCenteredSphericalFunctionContainer&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9d782b57137af2402904db39adb9d2b0">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomCoordinates&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#acd133719e97eeb0df3b16ef9a61213be">dftfe::dispersionCorrection</a></li>
+<li>d_atomCoords&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa5474a0b2b48afb7900fd96ecf007fb6">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>d_atomFractionalunwrapped&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a07ec8500d986d0851806ef7d969e687c">dftfe::molecularDynamicsClass</a></li>
+<li>d_atomicCoreDensityVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicLocalPotVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#accfa27393408cdd01fc62335ec4aa91a">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicNonLocalPseudoPotentialConstants&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ac262da90e04d3805d5e5edc0490d9596">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicNumbers&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#af1008b877d74018f21c12998c70a2ae2">dftfe::AtomCenteredSphericalFunctionContainer</a>, <a class="el" href="classdftfe_1_1dispersion_correction.html#ac6cee391e56cb0308700e3b67b7751f5">dftfe::dispersionCorrection</a></li>
+<li>d_atomicProjectorFnsContainer&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a7b032b0e88aa786a91adb6a2f83d6d60">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicProjectorFnsMap&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ad22c07bc6faafb7914f8f9769921f76f">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicProjectorFnsVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a818cf37106b4b91703460e31da7fd2d9">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicRhoScalingFac&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a007c060c61de790b7fd9948b7dc2b516">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomicValenceDensityVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ac548fe15ac89e596b3b38f72952ed862">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicWaveFnsVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ab2cd3503a80623aa64077448377d0912">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_AtomIdBinIdLocalDofHandler&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#abed1278671214674809aa079c17cce48">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_AtomIdBinIdLocalDofHandlerElectro&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a02d233c7468c68f88f1a8ae93dc61a64">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomIdBinIdMapLocalAllImages&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ae2c6fab008cb86a67f1237524f8fbfaa">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_atomIdPseudopotentialInterestToGlobalId&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4c2db42cc615210b16cb1d15f0b78d10">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_AtomIdsInCurrentProcess&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77ded61372eb250cb2514b9367525e7e">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>d_AtomIdsInElement&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a8fb060be662c57aa4876c4c8fafa49e5">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>d_atomIdToNonTrivialSphericalFnCellStartIndex&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8da2c3d38d823d2f16dd4eea903876b0">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomLocations&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a5ed7f127eb1d8848c23e90105c3b09dd">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#adf4e2683d85cf1cf886f112b35b79d83">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_atomLocationsAutoMesh&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6e32eb42afb3e8e05bdd24150f40b246">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomLocationsInitial&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_ion.html#a36c7a42ed96589bedb556e5212798d4a">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a1ee6a488f4a18ce15846f21c6746e23f">dftfe::nudgedElasticBandClass</a></li>
+<li>d_atomLocationsInterestPseudopotential&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aba84ebabab6b8725306bd973d6606e7d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomNodeIdToChargeMap&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a89762fe9cb0be2d7822bcc5ff79de5b3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomPositions&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a2d1473eae700b826bdbb23fe0cf57924">dftfe::triangulationManager</a></li>
+<li>d_atomsDisplacementsGaussianRead&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8994e2a09678b7e04ef033daa1fc2483">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomsForceDofs&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a4614f103ab7f487a18de7c828c6b4729">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomsForceDofsElectro&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ac86def9030a9caabd61d53b2ae50c2f1">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomsInBin&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a28b74bc16c90abd791a722aecfd4cb59">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_atomsPtr&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#aecb72c6cc135ac8c37f232dd341a41c9">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_atomTypeAtributes&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4be4ea29bbc88c56272773a1620faa63">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1oncv_class.html#a0650e7b66328292ca34bb294c2ec3c6e">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomTypeCoreFlagMap&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a3a4a71e6ac7add40006e04176e3c8050">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomTypes&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a96c931f44ed32297bda0461278636145">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomTypesList&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ac07e0f1752b3a37bb90cc37f972f310a">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_autoMesh&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae004efa3ef575a475cbe15f405039244">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_autoMeshMaxJacobianRatio&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6ee1f69b7f3e8aa41019ee1a384e4012">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_barrierRequest&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#af44d9360cc05201f6921c4450a4b6f18">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>d_baseDofHandlerIndexElectro&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a58d4674b2a65adeabaf9ddcb7686ec9e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_basisOperationsPtr&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#a97cf53538ee8d7df185f73f5e9259a79">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a05d87c409173a3b71ece719fc61af721">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a9586ff4f6b76d49f335a82e29f84db10">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_basisOperationsPtrElectroHost&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a89749566d78c3fb046b4eb04be544fb8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_basisOperationsPtrHost&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#afd04ff21f10629adaafeb29024498f73">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9dab46a52dfe205e5d9a2baccd7d604c">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>d_BasisOperatorHostPtr&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ace4ca67be90a43940f0ffdd66ef64405">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_basisOperatorPtr&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9712c7481d93a9adf4b4d75330c64d0c">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_bCellNonTrivialAtomIds&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a22d2fb1ea7e0e3bafc59bb56e61bcc6f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_bCellNonTrivialAtomIdsBins&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#af69baadfb432ba5cece287bf80f80786">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_bCellNonTrivialAtomImageIds&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a073e00e92d193c605d6a74c5babd53b5">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_bCellNonTrivialAtomImageIdsBins&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a62dfb08531a645cbbd6a5c3e4c79731d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_beta&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2bbbe4de7f78e7167eee8bc6912724d5">dftfe::cgPRPNonLinearSolver</a></li>
+<li>d_bins&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a7b505327d1408e681bb2f3dcf6715bd0">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_binsImages&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a5315714963c5b459d8bb572e9644edfb">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_binsStartDofHandlerIndexElectro&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae6c13f8b6820e72ffa664d1c9397791b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_controlPointLocationsCurrentMove&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#acc7f901acaf877a9c62ba9014def0dd4">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_coordinatesFileNEB&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#aebea41fb0529dd4b0fdb506e801c3a8e">dftfe::nudgedElasticBandClass</a></li>
+<li>d_countrelaxationFlags&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a38e4b9b90b4e3a9271ed478ca866decd">dftfe::nudgedElasticBandClass</a></li>
+<li>d_couplingMatrixEntries&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a6d2cac1e3a407762b12bd71ccc86203d">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_cutOff&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a6614271c483ada12974c1e44b442595b">dftfe::AtomCenteredSphericalFunctionBase</a></li>
+<li>d_cycle&#160;:&#160;<a class="el" href="classdftfe_1_1geometry_optimization_class.html#a7ded5a973ea3f134964e89fc85f251f0">dftfe::geometryOptimizationClass</a></li>
+<li>d_data&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a9099d9430af7f5dfb9c3ffbdead39adb">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
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+<li>d_debugLevel&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">dftfe::nonLinearSolver</a></li>
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+<li>d_deltaMid&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aa8b5eb8db4a2bef62b290e77ef579b62">dftfe::cgPRPNonLinearSolver</a></li>
+<li>d_deltaNew&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a92100670185950b1999ef4b6440e7976">dftfe::cgPRPNonLinearSolver</a></li>
+<li>d_deltaOld&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2ee7dacce21c26cc4c4f3902612e6940">dftfe::cgPRPNonLinearSolver</a></li>
+<li>d_deltaX&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af3e9b228c6028e2be412be12150fde33">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad25a41d776938c48eeafe49b4d7b8aad">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_deltaXNew&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a2cb93d0137febe53615507d88ea40a12">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad5c7a1ec51f97c3164dc7f1ea7339142">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_deltaXq&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aef7b4034dff2b96fcfc83c015f51b833">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_densityDofHandlerIndex&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a09d1bcd50e2de914f0a5eb45f937f0a2">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityDofHandlerIndexElectro&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a323b1438955ebeadf981e793e638af94">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityInNodalValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a471420e8e16557a788d0058e7b00d9f5">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityInQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#abdec5532c4f26792a06e1753b5787100">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityMatDerFermiEnergy&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a262693c667b29c4ff1a4ad86638726bf">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityOutNodalValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a534a26ad9aa68270c802b1e8bb433fc0">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityOutQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8b42cd1e123e5743e525eedc04cd6bde">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityQuadratureId&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a9e28c13c4c9e471e75d1d3b63f11bd14">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityQuadratureID&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0c7e044595e0f70700e6849d64286800">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>d_densityQuadratureId&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a9a8422e6cbc8baa0428fbc2efa2c316c">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_densityQuadratureIdElectro&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a29fc28f17f2827f1bed79c6e12240e40">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1oncv_class.html#ac009aaf7e4c27ec774355426c00ca950">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_densityResidualNodalValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a9cbcac4f2a55da3cdb8f247e2418a52d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityResidualQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa7b3827e6f3fe0aed010a1674ea251b9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityTotalInValuesLpspQuad&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aafeb484f2945e9a0ea6a998d8f58e17f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityTotalOutValuesLpspQuad&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aca759d0f3d3bd0002915a9a04fe8a568">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_dftfeBasePtr&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#acfe9bd2d593a1dd8b0641a589a204eac">dftfe::dftfeWrapper</a></li>
+<li>d_dftfeParamsPtr&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#abe5abb0c86996fafaf648e44e0c6cb9d">dftfe::dftfeWrapper</a></li>
+<li>d_dftfeScratchFolderName&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a016462ce2e630846af5d59adeb237af9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1oncv_class.html#af0fba53b6fe939ddae72135ae0fb51ee">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_dftfeWrapper&#160;:&#160;<a class="el" href="classdftfe_1_1geometry_optimization_class.html#a73bd43a7fa34c6213159dc48b150cc7f">dftfe::geometryOptimizationClass</a>, <a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a93a0ec34bbda52f3ffe712d9e0f3bb07">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ad2133656cfd9d5bf22b87c98b7e7dd9f">dftfe::nudgedElasticBandClass</a></li>
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+<li>d_dftParamsPtr&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aeb1755ca41f944220cb7eda37e71dfd7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a43ca0e3cf9228f13bbf390a2ada6cdef">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>d_dftPtr&#160;:&#160;<a class="el" href="classdftfe_1_1geometry_optimization_class.html#af69c46d30156aedc53c40bb2a8da9d8f">dftfe::geometryOptimizationClass</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#a59e3d8bc4c77148f9b9489fac2b9c06d">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#aa90d910e25e037cdc0448c889e90814b">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a33dacfa4869efa446126f7ebfcbfee52">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a23d6ebb90e7de9fdf3dc1b826d610fd6">dftfe::nudgedElasticBandClass</a></li>
+<li>d_diagonalA&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#ac644337541c29cea1343617afd260a1a">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a3140e231162eb49dda0e4a5a65836b53">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_dipole&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a57b47faf64cd6b6ef147dbd3c8cbb5a8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_dispClosestTriaVerticesToAtoms&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#af01a791c3ea81dbb4bac3494da1f4432">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_dispersionCorr&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aba3562baa285a9e01c8eab511a20e79b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_dofClosestChargeLocationMap&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#af97a02ff3063f6af077f651c8c5f55f0">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_dofHandlerForce&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#aa5a4298dee898fa424b4d7961632762c">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_dofHandlerForceElectro&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a10e3cf6d63f110f89436d127479725e9">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_dofHandlerID&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a99d9043f22a29c2802d7e57ea8d4fe90">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
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+<li>d_domainLength&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8ed8e5904bab49712d3e674a2a5aa25e">dftfe::molecularDynamicsClass</a></li>
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+<li>d_domainVolume&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8a6bd750b6fb1081ac21fd53dd85d2f6">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_domainVolumeInitial&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a12dbbce9ea2824adefec883a36ec786c">dftfe::geoOptCell</a></li>
+<li>d_eigenDofHandlerIndex&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a29723cf9a806a4862ecc56920903c398">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_eigenVectorsDensityMatrixPrimeHost&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa3a5be71d2cdfb701bbb78356468ddd4">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_eigenVectorsFlattenedHost&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab7cee2e03b589e6f2f68ad64aff19cd6">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_eigenVectorsRotFracDensityFlattenedHost&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a67722b7768258d9f3d6ec27e259fcd18">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_energyDispersion&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a4be5e12dbd849702578ea1ca5d91f8cc">dftfe::dispersionCorrection</a></li>
+<li>d_entropicEnergy&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a0cd0886f759e54f07d7e6e3219233251">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_etaAlphaZeroChk&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a199816c55b7c868101570a2de47ac09d">dftfe::cgPRPNonLinearSolver</a></li>
+<li>d_etaChk&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2f0125f79752692319953f719bac2c8d">dftfe::cgPRPNonLinearSolver</a></li>
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+<li>d_stressDispersion&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a98e42b0e07134a8e493cc687be3723da">dftfe::dispersionCorrection</a></li>
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+<li>d_wfcInitTruncation&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3a3c6423dbb6a95d239efe7067badf3a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_wolfeCurvature&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0eb06ce8e6964c797e0a04b619c485a7">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#af549a80c4893b0e634dcfdc84e332b25">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_wolfeSatisfied&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ad525080ddd90f2c9b3b5c5ba30b61b54">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7d363249f0c714ecdbb1829971b4793c">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_wolfeSufficientDec&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ac5e70b73f891f409f87c4b82b5181bb5">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a152d6cc6ab8d3cc19a95a724645f9ee2">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_xPtr&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#a0e9ae22e5302ebf80d929a17a203ec62">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#ab9ba8054394cc54c8ba3db3075b65979">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_Zval&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ad6e9fe2d6630fbc3ac8c4c27ee5acb4e">dftfe::AtomCenteredSphericalFunctionZOverR</a></li>
+<li>data()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a7d040bd7787f972dbd45d4d97edf87a3">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aac3f583e6cc54e0deaf65d8ef6a23c59">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>dc_d3ATM&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac1eda09954750e2a6e4b60f203ab4039">dftfe::dftParameters</a></li>
+<li>dc_d3cutoff2&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1a3c70a292cf7da3952a5618ad9b9301">dftfe::dftParameters</a></li>
+<li>dc_d3cutoff3&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a697d5794a313cab20190eaa57c469a97">dftfe::dftParameters</a></li>
+<li>dc_d3cutoffCN&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac8a378332dc47af5c0f052d40e8b0093">dftfe::dftParameters</a></li>
+<li>dc_d3dampingtype&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af27e7bb0146d8defa59a8f15bd6d8458">dftfe::dftParameters</a></li>
+<li>dc_d4MBD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a35ef6998bf791b9627d413e04ce90792">dftfe::dftParameters</a></li>
+<li>dc_dampingParameterFilename&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a899485928aa6aa92b1b06ac6165e8477">dftfe::dftParameters</a></li>
+<li>dc_dispersioncorrectiontype&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa2ef4a8a131534f030f9f682c1bb6dd2">dftfe::dftParameters</a></li>
+<li>dealIICellId&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a54ce05613be0900329e5c5be0d5aa599">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>dealiiLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a9586538036013497a0649a30265a8827">dftfe::dealiiLinearSolver</a></li>
+<li>dealiiLinearSolverProblem()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a97a0ecea80b757eeac064ea65c613644">dftfe::dealiiLinearSolverProblem</a></li>
+<li>deallocate()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html#a767c87fd102f8ad10e29a5e62aec0a53">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#ae104e0f016121fb3f39a2da72e6330d7">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></li>
+<li>deformCell()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#ab0c58280c0480e66037638ffc2d51986">dftfe::dftfeWrapper</a></li>
+<li>deformDomain()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a4d292401c658852ccec9289136cd4a61">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a3092cea7c73c7b83cad342cb7f791ab7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>DensityExtrapolation()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a2dfec9cd88235861d9fed750220355b9">dftfe::molecularDynamicsClass</a></li>
+<li>DensitySplitExtrapolation()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a01734279e03fbe1e269b7abf3137ad0a">dftfe::molecularDynamicsClass</a></li>
+<li>descriptor&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad1e8ef421c85085add7e872f8f909f64">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>determineAtomsOfInterstPseudopotential()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad420bf2a3e2c1ca648820f698f6ffef9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>determineOrbitalFilling()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#acb2b928891df533b6eec8405dcebc2a9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>deviceFineGrainedTimings&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad494b26cce36ae31ed9880be1e7b39f7">dftfe::dftParameters</a></li>
+<li>dftClass()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a7ec2a2356b29e896301a343d0606bdc9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a1d36a89b82e9854f2cc09882b337012b">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a1d36a89b82e9854f2cc09882b337012b">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>dftfe::ScaLAPACKMatrix&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a1091e8c7fbacd2a5c44a470826d17f83">dftfe::ProcessGrid</a></li>
+<li>dftfeWrapper()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a9d5fd78c228751bf5e1fc819fda4b5b5">dftfe::dftfeWrapper</a></li>
+<li>dftParameters()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a649ae12e0807df03af06561d13e9a27a">dftfe::dftParameters</a></li>
+<li>dftPtr&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ad0cd4b73d770233e6d1ed0596ee92979">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a0fc954e6110d64b5b49d8c01caade3cc">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>diracDeltaKernelScalingConstant&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0e3ed166bc1a90db714915f34a575d75">dftfe::dftParameters</a></li>
+<li>dispersionCorrection()&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a7b944c8421d038ba9359ed675462518e">dftfe::dispersionCorrection</a></li>
+<li>distribute()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a93ba35427b353d630dd46081a1437953">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aae5b940241c022ac24e9c546a91f8cec">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>distribute_slave_to_master()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a95f1b2fadecdf98b4e283e0c770ab083">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>distributeForceContributionFnlGammaAtoms()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a51d92c2bcfe34d233d86dac3b01ac9e8">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>distributeForceContributionFPSPLocalGammaAtoms()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#af92c2aed2fe12b37821f91467bcf454d">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>distributeX()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a55759d651b4bcadf7eb57b0b83d546a0">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a1265745147339654ba0b60b2247ba3cd">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a298666149f5621be3454f5866e92cb54">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>dofHandler&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a53d8f166d0fe89d975a2282c40cab43f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>dofHandlerEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aff4daedf36758aef9b149c0a6c66c311">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>domainBoundingVectorsFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9947ddb5e69ad0c7d2cafdc81a3c22cd">dftfe::dftParameters</a></li>
+<li>domainVectorsFileNEB&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a93e92d346d201681aae27ebc762c20dc">dftfe::runParameters</a></li>
+<li>dot()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad0d448da6d814b92517c6f07ff7969f4">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>dvec&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#afa5a2dccc6af13bfd58fbe1c4c713e70">dftfe::dealiiLinearSolver</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_e.html b/functions_e.html
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+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
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+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+  $(function() { init_search(); });
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+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<!-- iframe showing the search results (closed by default) -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_e" name="index_e"></a>- e -</h3><ul>
+<li>eigenpairs_hermitian()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af889f3eab21c47bee9dd4019a5db9c5a">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>eigenpairs_hermitian_by_index()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aa81dd4d98eafdd4fe40db0b0133f2165">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>eigenpairs_hermitian_by_index_MRRR()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5599c27fc237ac7e69999ba6d7d913d9">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>eigenpairs_hermitian_MRRR()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab4ae288a0acc2add361f98cfe8312aa8">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>eigenSolverClass()&#160;:&#160;<a class="el" href="classdftfe_1_1eigen_solver_class.html#add942b58e705efcd44067ca8ae932d40">dftfe::eigenSolverClass</a></li>
+<li>eigenValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad190d0def7c316dda3afea1ade0c8440">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>eigenValuesRRSplit&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2da58a9055e355443671463aa891f564">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>Element()&#160;:&#160;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html#ad8152975474dc567546eaac70229110f">dftfe::pseudoUtils::Element</a></li>
+<li>elpaDeallocateHandles()&#160;:&#160;<a class="el" href="classdftfe_1_1elpa_scala_manager.html#a7b4b6d4a97b0a608d8ba2c5534b6b371">dftfe::elpaScalaManager</a></li>
+<li>elpaScalaManager()&#160;:&#160;<a class="el" href="classdftfe_1_1elpa_scala_manager.html#a2ca0b6089b3f59a2d0e42f918e7ce9b2">dftfe::elpaScalaManager</a></li>
+<li>end()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a4d008ff333f0ab43a21b25f76f81c516">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a018363f19becdf162dc02901cfda21a8">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>energyCalculator()&#160;:&#160;<a class="el" href="classdftfe_1_1energy_calculator.html#ac44a9e03a54412aebb79fbab5582879e">dftfe::energyCalculator</a></li>
+<li>estimateJacCondNoFinalSCFIter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af258937427b4d8fca5cd838cef583796">dftfe::dftParameters</a></li>
+<li>excDensityBaseClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">dftfe::excDensityBaseClass</a></li>
+<li>excDensityGGAClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#abea3bf26e00a36a9f85671be95979d65">dftfe::excDensityGGAClass</a></li>
+<li>excDensityLDAClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a69cefe1e33ae070448ed32c34aa71939">dftfe::excDensityLDAClass</a></li>
+<li>excManager()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_manager.html#aa920e72cc6c3e25ead723ab1ca185d18">dftfe::excManager</a></li>
+<li>excWavefunctionBaseClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#aedada949ec36757aef0d9fa0764edf42">dftfe::excWavefunctionBaseClass</a></li>
+<li>excWavefunctionNoneClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#a6b8be2a5fb57ff0ed99968fd8c015ce1">dftfe::excWavefunctionNoneClass</a></li>
+<li>extractToCellNodalData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41ce1d0901d1a1ab161ad2ca23c1656b">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>extractToCellNodalDataKernel()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af869ccd152a4c2bfdc69ecc5436a36d9">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>extrapolateDensity&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9d859d8c839358fb6c5f22d0efc76a48">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Enumerations</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all enums with links to the classes they belong to:</div><ul>
+<li>ReturnValueType&#160;:&#160;<a class="el" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700">dftfe::eigenSolverClass</a>, <a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">dftfe::nonLinearSolver</a></li>
+<li>solverType&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2">dftfe::dealiiLinearSolver</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_eval.html b/functions_eval.html
new file mode 100644
index 000000000..f81eebd92
--- /dev/null
+++ b/functions_eval.html
@@ -0,0 +1,90 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Enumerator</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all enum values with links to the classes they belong to:</div><ul>
+<li>CG&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a883a7e31d18eec587cbd5c3b051458f9">dftfe::dealiiLinearSolver</a></li>
+<li>FAILURE&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">dftfe::nonLinearSolver</a></li>
+<li>GMRES&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337">dftfe::dealiiLinearSolver</a></li>
+<li>LINESEARCH_FAILED&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728">dftfe::nonLinearSolver</a></li>
+<li>MAX_ITER_REACHED&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">dftfe::nonLinearSolver</a></li>
+<li>RESTART&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">dftfe::nonLinearSolver</a></li>
+<li>SUCCESS&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">dftfe::nonLinearSolver</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_f.html b/functions_f.html
new file mode 100644
index 000000000..3ccde23bd
--- /dev/null
+++ b/functions_f.html
@@ -0,0 +1,116 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_f" name="index_f"></a>- f -</h3><ul>
+<li>FAILURE&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">dftfe::nonLinearSolver</a></li>
+<li>FE&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#af1612ad0f3be5f09edd19c311d77617e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a8428d82272aedc9144733b23121f75c4">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FEBasisOperations()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adbb30c93ec2d8500c5d731fb6d77be4d">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>FEEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3e52c6ffc2d315bb8fcad461582f55f4">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FEForce&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a89123c63740f5781c70567976409fb53">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FEMoveMesh&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a0df44499e64912ea65685803512874d4">dftfe::meshMovementClass</a></li>
+<li>fermiEnergy&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aab20dd4296fc3debaaec6d0f088ba797">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>fermiEnergyDown&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2fd5c513233dad1680783771b979867f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>fermiEnergyUp&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a25e19340bca90437ab47951337dba59f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>fieldGradl2Norm()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a81387e05d7fe52554c2aba25dbfba0d1">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>finalizeIncrementField()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a601dbcee450a5780fc95fd0aa1b858c5">dftfe::meshMovementClass</a></li>
+<li>finalizeKohnShamDFTOperator()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a5557fffd3f96fa47f91dfad2bd3acf95">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>findClosestVerticesToDestinationPoints()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a2e907489e90ae799d57c97b278da1207">dftfe::meshMovementClass</a></li>
+<li>findMEP()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a4a5bdb8cf2cfd7bed8705436f020f57d">dftfe::nudgedElasticBandClass</a></li>
+<li>finish()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a8024f9fd7a865d33a1fed31e10555a84">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>finiteElementPolynomialOrder&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a898b8a65b5805df9cb48f8e5e7be551b">dftfe::dftParameters</a></li>
+<li>finiteElementPolynomialOrderElectrostatics&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a05d9c7e145ab7ff223b48e0d70ef7f37">dftfe::dftParameters</a></li>
+<li>first_process_column&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac3182cb7ef74187d6653acf1a0f631a5">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>first_process_row&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae97503a5c7979bb0dc1fb4255c261f4a">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>floatingNuclearCharges&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a07731afe186b8b443cb8d0da82405fca">dftfe::dftParameters</a></li>
+<li>FnlGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a57c273d5e3ceed5fc754068a4ef89bf1">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FnlGammaxElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ab8307626a162a73df1210865551ff53a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FNonlinearCoreCorrectionGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a5a0d4d6108e9caffd3ff9862b5444543">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a6f338532c0a381c9c13c3b7c62dc3fe0">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>forceClass()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a14b0b7000a00710a35dd8327e806fa74">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab89cd27acacc873f839fdb1bef63a322">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>forcePtr&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad91780dc421439e559d181043163c3dc">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>forceRelaxTol&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1ada5303b4fd3c21f697826062e9050e">dftfe::dftParameters</a></li>
+<li>FPhiTotSmearedChargesGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a27ce759c41077b9232c80ae9825d7ec4">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FPSPLocalGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ab469d7e8b6ef893de79c06aec80e8f6a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FVselfSmearedChargesGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ac7a6b13b799ce3a8d6ea4de02ce9bae0">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func.html b/functions_func.html
new file mode 100644
index 000000000..3b4cd2a59
--- /dev/null
+++ b/functions_func.html
@@ -0,0 +1,130 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
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+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
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+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_a" name="index_a"></a>- a -</h3><ul>
+<li>accumAddLocallyOwnedContrRecvBufferFromTargetProcs()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a6c316c5616cd424ad17ce9eb1b0ac822">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a></li>
+<li>accumulateAddLocallyOwned()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab203446168a9aa0d7e87c60840552689">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ade408c71328c67f07f1c39b2856e23e3">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>accumulateAddLocallyOwnedBegin()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad7a36d116aa000cbcd0bf0e5a5129c68">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ae8d232988ecd860b3e2142cc009a3a04">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>accumulateAddLocallyOwnedEnd()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a694fae78f2e2e396682f10366f4052ab">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a200dacffba340cafbc9de789221bd65a">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>accumulateForceContributionGammaAtomsFloating()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a9d1d00f812ff11a9595a931cc5d30120">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>accumulateFromCellNodalData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a5fdc7f28aaeab8d6a5b6fc2482983f63">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>accumulateFromCellNodalDataKernel()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a7b0385930e82c2215848351767f1f">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>add()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a5b52d14c34a928dc597f25ee92cb4f42">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a>, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aca286dacf130ec5477f447685f6d1c81">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a42d20c5ad908996be22d9bc6a452e5d4">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>addAndScale()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a771707a4824859b04fc8fc507c4a1526">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>addAtomicRhoQuadValuesGradients()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a63cc1d4f225905e62d69f4615eb0442e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addENonlinearCoreCorrectionStressContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ae261f11c045b2f017434091972495abd">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addENonlinearCoreCorrectionStressContributionSpinPolarized()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a4a76b3d36612b8b3768adc25c8de83bc">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addEPhiTotSmearedStressContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ae0371481dc0415522475f6b0279adbb4">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addEPSPStressContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a034ecf5674eebf76a7304936052a652d">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addEVselfSmearedStressContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a757557bbad7fa42a58c04579d7eb9b8b">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>addMixingVariable()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a7fbd7a3ab7ed2b6386cbdf6656318beb">dftfe::MixingScheme</a></li>
+<li>addVariableToInHist()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a490a9e2d06eff41f5e79e590f9928d43">dftfe::MixingScheme</a></li>
+<li>addVariableToResidualHist()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a7752db5a71fed915e2f0d723a4c40f17">dftfe::MixingScheme</a></li>
+<li>allocate()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html#a981500905019ef9b78e56d5713aade52">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#af201536ce4ca5abc9a6dca688881817a">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></li>
+<li>aposterioriMeshGenerate()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa2db3a35f38977768e09cc214d7bcc91">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyAllReduceOnCconjtransX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8b735c24d3d0c32f4ec903d374fc7c41">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyCconjtransOnX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a128b581e50cb3d8c0d676494f20148e7">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyCOnVCconjtransX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a593657a354eea1110e2c70ccec119341">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyCVCconjtransOnX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3fc8c55e25cf56a9488af87fc4d01456">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyHomogeneousDirichletBC()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a1e31a4e4affb182a1043e7ebc0ecb89b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyKerkerPreconditionerToTotalDensityResidual()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6c48849dbb4d9b15c9f742587c90fcb8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyMultipoleDirichletBC()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab1c71723b87ddd2d6f5e791b9e79a0ea">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyPeriodicBCHigherOrderNodes()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2e1ed95d5c8e435864c3fd1ba4ee0be7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>applyVCconjtransOnX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af2d45da243c92a979c321e14d8c0068a">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyVOnCconjtransX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9f19d62d13a0a006da7d6cfd33edbb07">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>applyWaveFunctionDependentVxc()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a5290a31b8b9289da921fa5a12220d337">dftfe::excWavefunctionBaseClass</a>, <a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aaf4405c5e15b70d82bfe12b9642ccd65">dftfe::excWavefunctionNoneClass</a></li>
+<li>AtomCenteredSphericalFunctionBessel()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a0d17636c0858e1db7a030ea5af2a352f">dftfe::AtomCenteredSphericalFunctionBessel</a></li>
+<li>AtomCenteredSphericalFunctionCoreDensitySpline()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html#a373536a0dd2d86bd51f56a1cdc8eccba">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline</a></li>
+<li>AtomCenteredSphericalFunctionGaussian()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#af2bf10390ff5f2ab9f22d639acada402">dftfe::AtomCenteredSphericalFunctionGaussian</a></li>
+<li>AtomCenteredSphericalFunctionLocalPotentialSpline()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html#a33cb3d06e7e929fe7fae5a07fd35e2ae">dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline</a></li>
+<li>AtomCenteredSphericalFunctionOneOverR()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ae2e6fec8ccd97352d456cd0a4e8a5272">dftfe::AtomCenteredSphericalFunctionZOverR</a></li>
+<li>AtomCenteredSphericalFunctionProjectorSpline()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html#ae3ec1777699a250084ddcb85d3bafbae">dftfe::AtomCenteredSphericalFunctionProjectorSpline</a></li>
+<li>AtomCenteredSphericalFunctionSinc()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a64123e195517f7833a3b3b16dd7e12f9">dftfe::AtomCenteredSphericalFunctionSinc</a></li>
+<li>AtomCenteredSphericalFunctionValenceDensitySpline()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html#a105e14f3121d48910e50439a50b9f0d1">dftfe::AtomCenteredSphericalFunctionValenceDensitySpline</a></li>
+<li>AtomicCenteredNonLocalOperator()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a99d27e7123147c740707647893a5e7a5">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>AtomPseudoWavefunctions()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#ac25f8f36e022c138dc0853bde42de731">dftfe::AtomPseudoWavefunctions</a></li>
+<li>atomSupportInElement()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a13eb26af02aeccbf0ff3efc6a2925ba0">dftfe::AtomCenteredSphericalFunctionContainer</a>, <a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa7d5113d2b676c3b8a35675e7fd52377">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>AX()&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#a32839116a83e5a699408bdf46944a0d8">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a080f87858752f6e4e1df13c8531e310c">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>axpby()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a001bb5b32ff6ea27a64fa2e884a0b2c0">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>axpyStridedBlockAtomicAdd()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aabb2fbf74b5650f72728675b8335e7ac">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_b.html b/functions_func_b.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_b" name="index_b"></a>- b -</h3><ul>
+<li>begin()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af8a4c6b84e2352de812cdae573757ad3">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aeae2e55c0e10f389bc65f700c6611719">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>BFGSNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a7c779acbcd088400feb144b0f19f57c4">dftfe::BFGSNonLinearSolver</a></li>
+<li>BLASWrapper()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#abc0b5c6e2945e72a5f1d8cc8b6e5023d">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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new file mode 100644
index 000000000..29fb7348c
--- /dev/null
+++ b/functions_func_c.html
@@ -0,0 +1,233 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_c" name="index_c"></a>- c -</h3><ul>
+<li>CalculateForceonImage()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a9257d35d3b5ad9345f284edd578679cb">dftfe::nudgedElasticBandClass</a></li>
+<li>CalculateForceparallel()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7f0d81485ce18a331f66f01588af1068">dftfe::nudgedElasticBandClass</a></li>
+<li>CalculateForceperpendicular()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a650d1350971f9941c2bb3f152e63ceba">dftfe::nudgedElasticBandClass</a></li>
+<li>calculateNearestAtomDistances()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8c401f173a72b692faa749ec49727939">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>CalculatePathLength()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#acd23065753962817bd09473b5aa8107b">dftfe::nudgedElasticBandClass</a></li>
+<li>CalculatePathTangent()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a90a3e1c746f57c4f4f5ba8e82948738f">dftfe::nudgedElasticBandClass</a></li>
+<li>calculateSmearedChargeWidths()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a9fcbac29b3b715625df69b0283532427">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>CalculateSpringConstant()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a8287c47bc8392739cf1785a836b12681">dftfe::nudgedElasticBandClass</a></li>
+<li>CalculateSpringForce()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a70b97382141db346d572f186c16349b3">dftfe::nudgedElasticBandClass</a></li>
+<li>cellID()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae9d20b98e43a508cb788c9b0a534455d">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellIndex()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8a5d936dc321091af299af8cbac95709">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellInverseMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1a694c059ab6fb49f3201e3151a8ce43">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellInverseMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2fcc54a125ce588c675d745dfc4b5a33">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellInverseSqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad4cbee2f9a4488be086275e2e0a4e1ae">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellInverseSqrtMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af89a33eaaae5b085c52ce16accc1d642">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellMassMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af5fd76f49f5b308de43079d8861b14bc">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellMassMatrixBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af8b7671a4af85082fba467da36bbcde7">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0c84683ff1123333bb30b3baf44fb01c">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa92a7d44f550136f11d2ee4892b55769">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellSqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a979356785aeb651740daf3ff953255e0">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellSqrtMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a957416b5d5a1cc03c1531d09aca60338">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellStiffnessMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a466e44a3c795df64bc010c3ba4b633f6">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellStiffnessMatrixBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2eb2f4a9551c21f7717ce63cdfb1eac9">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cellsTypeFlag()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a182ad4e188808b47c915c1205660a2ed">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>cgPRPNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#aac1c94491ec3af84a823082eac62e856">dftfe::cgPRPNonLinearSolver</a></li>
+<li>chebyshevOrthogonalizedSubspaceIterationSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a89c63d828f3841b92e2e13b1675d39ed">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></li>
+<li>check_parameters()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a166f01e993b958c7eec268548241d415">dftfe::dftParameters</a></li>
+<li>checkConstraintsConsistency()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a5f788b4faeea455b1d920b401c1bbad7">dftfe::triangulationManager</a></li>
+<li>checkPeriodicSurfaceRefinementConsistency()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a565b8a3f11c4962037a7c40898785278">dftfe::triangulationManager</a></li>
+<li>checkRestart()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#af45d01df8cecc83bc29edd04cc1cba98">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7f179324e5c2d39426ee1d3a05dba36e">dftfe::nudgedElasticBandClass</a></li>
+<li>checkWolfe()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0afeac45ca2c95573eb520c506b9bc2c">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae780b063ee580cad94cda91b626f3769">dftfe::LBFGSNonLinearSolver</a></li>
+<li>clear()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8e5c3636aa3796d457ee5abbf6132f28">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#af7953d12570966cd8c714ca100d6b220">dftfe::dftfeWrapper</a>, <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a1abbc8b2e08f82ce118afce518629a62">dftfe::dftUtils::constraintMatrixInfo</a>, <a class="el" href="classdftfe_1_1exc_manager.html#ab757060667a98e7fe4bdf7b8991fe33e">dftfe::excManager</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a208add694f68451e4d7dadb63ee24782">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a998f773c54881aa83edf83a21bf7d4a5">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>clearHistory()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a05f44fc9c96365483edf66f9546777c2">dftfe::MixingScheme</a></li>
+<li>clearMaps()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a8d58acc3cbc12c3bfd33a4da5f5576b2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>clearRhoData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aef8ce36a5ec9aa30f121f6bbea3fc519">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>clearScratchMultiVectors()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a72e7e61c341668f67ee7e654156cf0f7">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>CompositeData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_composite_data.html#abf075a97ea1ac713b7ecfbbc33c95e8b">dftfe::dftUtils::CompositeData</a></li>
+<li>compute_cholesky_factorization()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6e90313134e463ddf7374ee2023ba032">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>compute_fermienergy()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab1ea643191363b0c341204e8eac60076">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_fermienergy_constraintMagnetization()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad25b1640ed3e3e232caeccb6dbaab11f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_ldos()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad6253bc9fcf9dc36d0efbdae2e1f0dcb">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_localizationLength()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6f0f7e67103124bc348ffce471640b60">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_lu_factorization()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8ce68e532d59d501135b8c49f0ad174f">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>compute_pdos()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a95a8ba5326648defc9ae4c04cd3ca3e6">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_rhoOut()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa00581f29262e212b41b91488fee4222">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>compute_tdos()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a668a1681a61baa1a91e134bc68fbc633">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeAdaptiveAndersonMixingParameter()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#ad9e56f3e3f0003039168d2e624d42c44">dftfe::MixingScheme</a></li>
+<li>computeAndersonMixingCoeff()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a3e841e62f6e56306f5dd1cb3a1f53e72">dftfe::MixingScheme</a></li>
+<li>computeAndSymmetrize_rhoOut()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a923fb69cbaf84f938713a65e4c96f65a">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeAtomsForces()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a289d10877381adba3597723949aaeeb4">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeAtomsForcesGaussianGenerator()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a0c1baf34cf773178c7f2b651eeeb5dfd">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeCellHamiltonianMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a65903ad4f66834bfb8a67f99707279f2">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>computeCellHamiltonianMatrixExtPotContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a60e16f6dfe75a0d09e86d9b1a2548c17">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>computeCellMassMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a12dfe49ca3c3793a0ed3c490fa4927e2">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeCellStiffnessMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aaea1d90d6abba6687b0d064949b75396">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeCMatrixEntries()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7d0a8b8dc53a13c91990cb8702797b5c">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceEEshelbyEElectroPhiTot()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a5b6229382c439086ea7bcff3d6d432d0">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a18b750d31d30f24e50d9b3f08164082f">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceEselfLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a2c29256e4705b43622af0f73cb3c7f37">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceEselfNoSurfaceLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a6661a80d363012653f41add13aac4619">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForcePhiExtLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ac30a961cd15b4731246d3f814ccd595e">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeConfigurationalForceTotalLinFE()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a6af45423fcb64c23b82bdea992226d8a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeDeltaD()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7e148abbafa347569ce898ee0252c5af">dftfe::cgPRPNonLinearSolver</a></li>
+<li>computeDeltas()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a26f389399477411e2bd73cc0434442bf">dftfe::cgPRPNonLinearSolver</a></li>
+<li>computeDensityBasedEnergyDensity()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#a86691254caff4cbc82ea2a5300f8c3dc">dftfe::excDensityBaseClass</a>, <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a47d9245c0218f296212e3b619339f45d">dftfe::excDensityGGAClass</a>, <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a211cba15562570d14f0dc1939245b426">dftfe::excDensityLDAClass</a></li>
+<li>computeDensityBasedFxc()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#ae4c3fb6a4e629abd478353c9a927bd12">dftfe::excDensityBaseClass</a>, <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a7c17e563a21fe71e85c2c7b32fd76af5">dftfe::excDensityGGAClass</a>, <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#ae989036a9c41bae6608e42b10a5b5a79">dftfe::excDensityLDAClass</a></li>
+<li>computeDensityBasedVxc()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#a8f53adc86d6f28ec0ca340120dac7070">dftfe::excDensityBaseClass</a>, <a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a1abd24bdd7e5221a62a11e78f82a4377">dftfe::excDensityGGAClass</a>, <a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#af135a1d6ae95e20b76f038afae56f539">dftfe::excDensityLDAClass</a></li>
+<li>computeDFTDCorrection()&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a9678ff2882412d84267d8256bd2bf234">dftfe::dispersionCorrection</a></li>
+<li>computeDFTFreeEnergy()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#aeecf15844b4e6fc0005f8a5ba321a1da">dftfe::dftfeWrapper</a></li>
+<li>computeDiagonalA()&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#a5db62e0f9189cc375a1f13bb071a4ce0">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a2db6195ac0129cd852cff44c06262965">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>computeDispresionCorrection()&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#ad07f240b59b757a39b913611fa7597b0">dftfe::dispersionCorrection</a></li>
+<li>computeElementalNonLocalPseudoOVDataForce()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ab2b773e679ab8e27e665096c658f8179">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeEnergy()&#160;:&#160;<a class="el" href="classdftfe_1_1energy_calculator.html#ad280192d061adcaff751e50959b2cc0f">dftfe::energyCalculator</a></li>
+<li>computeEntropicEnergy()&#160;:&#160;<a class="el" href="classdftfe_1_1energy_calculator.html#a1f47ac488d9823bb083a31bb6730e8b3">dftfe::energyCalculator</a></li>
+<li>computeEta()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ae775910470c51a65a373b4ff70011ad5">dftfe::cgPRPNonLinearSolver</a></li>
+<li>computeFloatingAtomsForces()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a850c9d90e38060347cda17702e36e071">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeHx()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad38d152f3b493423b7a643ba80232311">dftfe::LBFGSNonLinearSolver</a></li>
+<li>computeIncrement()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#a3bee91967e0e4f6fae3676c83d583b66">dftfe::meshMovementAffineTransform</a>, <a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#ae3bdfb1d098b810a802f8cb9931c3a25">dftfe::meshMovementGaussianClass</a></li>
+<li>computeIncrementTwoStep()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#ab9a2bcda8b4c09c32454323277b379a6">dftfe::meshMovementGaussianClass</a></li>
+<li>computeInverseSqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a52706ca06f68ff021f4a29c64705c472">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeLocalrhoOut()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#acfa44b9463428b03aea8d9046005f6b3">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeMaximumHighestOccupiedStateResidualNorm()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae640a2abd1c3f9a6df5e9af53b82ec78">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeMeanValueConstraint()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#a281466439e2358bbe58bafea27f61c06">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>computeMixingMatrices()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#abb845cb32f3c910b7677c5266625f3a9">dftfe::MixingScheme</a></li>
+<li>computeMultipoleMoments()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3714ddc8856200c7787bbd5466e902d2">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeNewtonStep()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a55dbb50629e2baef41ccbbe8da63622a">dftfe::BFGSNonLinearSolver</a></li>
+<li>computeNonlocalPseudoPotentialConstants()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a244be0f11494bbe292c8709ecdfc0898">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>computeOutputDensityDirectionalDerivative()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#acdefebabc3b1ec12db8c077c1e92b79a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeResidualL2Norm()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a124bb0c681b685fa3ccff00b8dc1d4d2">dftfe::cgPRPNonLinearSolver</a></li>
+<li>computeResidualNodalData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a1e8592a69e1d772c5089f5a8bc8f99ca">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeResidualQuadData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac8dbae492f3f47c14cde2e57048e6a2f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRFOStep()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af138aa8db7da640b332f4b431714118b">dftfe::BFGSNonLinearSolver</a></li>
+<li>computeRhoInitialGuessFromPSI()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a547e20a49731c01009d4ed937c5bb18e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac919adb07b374148118eff897e7b48fc">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRhoNodalFromPSI()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a988133cac136e9cacf691b259e96127a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRhoNodalMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac94d727b8ebe8274dd9e697e2d88abc0">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeRhs()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a4edad82ddfed26efcc1d242ca4bf698e">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#acb14312aef422e11b21070d9342ff8b9">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a4bd27843fa4d2ff0927abc5a0b93eb2d">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>computeSparseStructure()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ad5bfe7302c2ba29f9e6e194bb01447ec">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>computeStep()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a8eabd0433a0564f247ebe3e7e60ed89c">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a5d2d2d2e0b9e9e86063ccaf9d812c29d">dftfe::LBFGSNonLinearSolver</a></li>
+<li>computeStepScale()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a0dcf24f75956fc467c1788d40969d73e">dftfe::LBFGSNonLinearSolver</a></li>
+<li>computeStress()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a6b9faf3b6e83f93f4871b6cd2ed5fac6">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#ad4a66cc1d352fca53cfbf42dd4276972">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#ad188c1077830a41b10b6c94d5a43f8e1">dftfe::dftfeWrapper</a>, <a class="el" href="classdftfe_1_1force_class.html#aa19c28a56fed696796af7ba3b8a5b9ef">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeStressEEshelbyEElectroPhiTot()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#af1d241edc5c6ae87a0557d5c15d2981c">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeStressEEshelbyEPSPEnlEk()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a9c1284f33dc5fadd746f0e9c732cddd4">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeStressEself()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ac209810cecc13ce01f99b0ecea551262">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeTotalNumberUnknowns()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a7bb90f7e15efc7aad6a2ddab565eb60a">dftfe::cgPRPNonLinearSolver</a></li>
+<li>computeTraceXtHX()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab8a2284b0304e6e20d85b7ef98e379c1">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeTraceXtKX()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aaccec3a8909f5d2bbb9263abf5631988">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeTrustRadius()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ae933250fa74d21f28232979c2b8b748a">dftfe::BFGSNonLinearSolver</a></li>
+<li>computeUpdateStep()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a4a4c929d27e3f9a31a057f3264c8ed92">dftfe::LBFGSNonLinearSolver</a></li>
+<li>computeVEff()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ad2af084a460515f3615ec6a61a3f2273">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>computeVEffExternalPotCorr()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a882c8711bcd25886854c9b3edf4dac21">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>computeVEffPrime()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#aae03af07f6451f3f7939d20e3e74911b">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>computeVolume()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4094d121bc42b6237cbdffeb4e289e32">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeVselfFieldGateauxDerFD()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6484a9f68e5aa6f4ce73843ab5dcb842">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>computeWaveFunctionDependentExcEnergy()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#af68e3fda8e202c167a35fadd778de170">dftfe::excWavefunctionBaseClass</a>, <a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#aed45b4171bbd0bb8fefe5f84c6eb4dc0">dftfe::excWavefunctionNoneClass</a></li>
+<li>computeWeightedCellMassMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2ee61fb405bd52f8879de11a312335cc">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeWeightedCellNjGradNiMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a71a0d1f34faa95585415244991913626">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeWeightedCellNjGradNiPlusNiGradNjMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9c13d83fbd89cec84ee6fcc5065f6bee">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>computeXCEnergyTerms()&#160;:&#160;<a class="el" href="classdftfe_1_1energy_calculator.html#afd64fdb6845dc5c9c4e5e41264cc1314">dftfe::energyCalculator</a></li>
+<li>computeXCEnergyTermsSpinPolarized()&#160;:&#160;<a class="el" href="classdftfe_1_1energy_calculator.html#a4cdda59d285916318065c10827cedf46">dftfe::energyCalculator</a></li>
+<li>configForceLinFEFinalize()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#afa2ea536e29cb75ad160235f1b809d3d">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>configForceLinFEInit()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a2842351f2741f6edacd137b2c2e13ac8">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>configuration()&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a5803e1ede7d82bd940e5abe3c0478bdf">dftfe::pseudoUtils::PeriodicTable</a></li>
+<li>conjugate()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a46ffac5802f6c8aa4e4f8faf739b85f7">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>consistentPeriodicBoundaryRefinement()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a662de7ec8d3fbe57cdb460133871d803">dftfe::triangulationManager</a></li>
+<li>constraintMatrixInfo()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#ab0064a774fc33fea62956386123f8579">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>copy()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html#a243d3f87405eb1503456f85ab9d1fbd1">dftfe::utils::MemoryTransfer&lt; memorySpaceDst, memorySpaceSrc &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html#a336d7a356fef3808cfef07baecb9931e">dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a></li>
+<li>copy_conjugate_transposed()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a04dd4e08159c26e5fae262f9ca8dc183">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>copy_to()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b846add6ba88a8e9b1f1af7750e3a9c">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>copy_transposed()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab607c0944accd8bc9b549e43c57f695a">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>copyComplexArrToRealArrs()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab1a8289a2de109f862563cd7943fe18f">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>copyFrom()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a994cab8adfaf2185ea6cc428d7d76011">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>copyRealArrsToComplexArr()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aff4aa2f1cd6be7d5892f3ace03f29515">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>copyTo()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ae58b42050a422a237bd2c93ff22414bb">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>copyValueType1ArrToValueType2Arr()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aac089d7846e364a3f9b96360b5c35bf2">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a097cad60d91ece603253bfe014cf7d63">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a></li>
+<li>coreNuclearDensityPresent()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a94fe3b90df923da245c7cea8e1929ea0">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>createAtomBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a22bf860da00a54ad61404ec1d8cb1e8c">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>createAtomBinsSanityCheck()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ad6061e11aa96ae2515c432b0cfee1e4e">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>createAtomCenteredSphericalFunctionsForDensities()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a18ff60320230b2b007c1f8c1ab9637d4">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>createAtomCenteredSphericalFunctionsForLocalPotential()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a454c2aa42259ac1802a9f5ec1e4cb0a2">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>createAtomCenteredSphericalFunctionsForProjectors()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ac4b2ead17fb2889606d7e7b4df45ad73">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>createBinObjectsForce()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a1bf2297f8ea44ad0858b987dabb0702a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>createMasterChargeIdToImageIdMaps()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3585251402041d382edbe690e9ba17cb">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>createMultiVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aeca3d40cc4d4671698e7fd3d1beac265">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>createpRefinedDofHandler()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6b537567bdf342769b03303a4788e62d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>createScratchFolder()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a810e943c0e3d9766360ad06e9b1d2d3a">dftfe::dftfeWrapper</a></li>
+<li>createScratchMultiVectors()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#accf06cffc1c3c03ad2ce259c588dafae">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>crys2cart()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a1585560991e1d68f7918a845d4d324e2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_d.html b/functions_func_d.html
new file mode 100644
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--- /dev/null
+++ b/functions_func_d.html
@@ -0,0 +1,105 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_d" name="index_d"></a>- d -</h3><ul>
+<li>data()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac1095f6e9be655b2ff885c0c2a8d2880">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aae2837b289ac474e333828e48c9aa2d4">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>dealiiLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a9586538036013497a0649a30265a8827">dftfe::dealiiLinearSolver</a></li>
+<li>dealiiLinearSolverProblem()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a97a0ecea80b757eeac064ea65c613644">dftfe::dealiiLinearSolverProblem</a></li>
+<li>deallocate()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html#a767c87fd102f8ad10e29a5e62aec0a53">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#ae104e0f016121fb3f39a2da72e6330d7">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></li>
+<li>deformCell()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#ab0c58280c0480e66037638ffc2d51986">dftfe::dftfeWrapper</a></li>
+<li>deformDomain()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a4d292401c658852ccec9289136cd4a61">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a3092cea7c73c7b83cad342cb7f791ab7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>DensityExtrapolation()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a2dfec9cd88235861d9fed750220355b9">dftfe::molecularDynamicsClass</a></li>
+<li>DensitySplitExtrapolation()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a01734279e03fbe1e269b7abf3137ad0a">dftfe::molecularDynamicsClass</a></li>
+<li>determineAtomsOfInterstPseudopotential()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad420bf2a3e2c1ca648820f698f6ffef9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>determineOrbitalFilling()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#acb2b928891df533b6eec8405dcebc2a9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>dftClass()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a7ec2a2356b29e896301a343d0606bdc9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>dftfeWrapper()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#aa13ae8595df02e6cd38ea572ea7f6993">dftfe::dftfeWrapper</a></li>
+<li>dftParameters()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a649ae12e0807df03af06561d13e9a27a">dftfe::dftParameters</a></li>
+<li>dispersionCorrection()&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a7b944c8421d038ba9359ed675462518e">dftfe::dispersionCorrection</a></li>
+<li>distribute()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a93ba35427b353d630dd46081a1437953">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#aae5b940241c022ac24e9c546a91f8cec">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>distribute_slave_to_master()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a95f1b2fadecdf98b4e283e0c770ab083">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>distributeForceContributionFnlGammaAtoms()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a51d92c2bcfe34d233d86dac3b01ac9e8">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>distributeForceContributionFPSPLocalGammaAtoms()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#af92c2aed2fe12b37821f91467bcf454d">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>distributeX()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a55759d651b4bcadf7eb57b0b83d546a0">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a1265745147339654ba0b60b2247ba3cd">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a298666149f5621be3454f5866e92cb54">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>dot()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad0d448da6d814b92517c6f07ff7969f4">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_e.html b/functions_func_e.html
new file mode 100644
index 000000000..4e89004bb
--- /dev/null
+++ b/functions_func_e.html
@@ -0,0 +1,103 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_e" name="index_e"></a>- e -</h3><ul>
+<li>eigenpairs_hermitian()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af889f3eab21c47bee9dd4019a5db9c5a">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>eigenpairs_hermitian_by_index()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aa81dd4d98eafdd4fe40db0b0133f2165">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>eigenpairs_hermitian_by_index_MRRR()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5599c27fc237ac7e69999ba6d7d913d9">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>eigenpairs_hermitian_MRRR()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab4ae288a0acc2add361f98cfe8312aa8">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>eigenSolverClass()&#160;:&#160;<a class="el" href="classdftfe_1_1eigen_solver_class.html#add942b58e705efcd44067ca8ae932d40">dftfe::eigenSolverClass</a></li>
+<li>Element()&#160;:&#160;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html#ad8152975474dc567546eaac70229110f">dftfe::pseudoUtils::Element</a></li>
+<li>elpaDeallocateHandles()&#160;:&#160;<a class="el" href="classdftfe_1_1elpa_scala_manager.html#a7b4b6d4a97b0a608d8ba2c5534b6b371">dftfe::elpaScalaManager</a></li>
+<li>elpaScalaManager()&#160;:&#160;<a class="el" href="classdftfe_1_1elpa_scala_manager.html#a2ca0b6089b3f59a2d0e42f918e7ce9b2">dftfe::elpaScalaManager</a></li>
+<li>end()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a4d008ff333f0ab43a21b25f76f81c516">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a018363f19becdf162dc02901cfda21a8">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>energyCalculator()&#160;:&#160;<a class="el" href="classdftfe_1_1energy_calculator.html#ac44a9e03a54412aebb79fbab5582879e">dftfe::energyCalculator</a></li>
+<li>excDensityBaseClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#a99433e2dcb5c164d2df7bb2870db8c43">dftfe::excDensityBaseClass</a></li>
+<li>excDensityGGAClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#abea3bf26e00a36a9f85671be95979d65">dftfe::excDensityGGAClass</a></li>
+<li>excDensityLDAClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a69cefe1e33ae070448ed32c34aa71939">dftfe::excDensityLDAClass</a></li>
+<li>excManager()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_manager.html#aa920e72cc6c3e25ead723ab1ca185d18">dftfe::excManager</a></li>
+<li>excWavefunctionBaseClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#aedada949ec36757aef0d9fa0764edf42">dftfe::excWavefunctionBaseClass</a></li>
+<li>excWavefunctionNoneClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html#a6b8be2a5fb57ff0ed99968fd8c015ce1">dftfe::excWavefunctionNoneClass</a></li>
+<li>extractToCellNodalData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41ce1d0901d1a1ab161ad2ca23c1656b">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>extractToCellNodalDataKernel()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af869ccd152a4c2bfdc69ecc5436a36d9">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_f.html b/functions_func_f.html
new file mode 100644
index 000000000..e5f4f7859
--- /dev/null
+++ b/functions_func_f.html
@@ -0,0 +1,100 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_f" name="index_f"></a>- f -</h3><ul>
+<li>FEBasisOperations()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adbb30c93ec2d8500c5d731fb6d77be4d">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>fieldGradl2Norm()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a81387e05d7fe52554c2aba25dbfba0d1">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>finalizeIncrementField()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a601dbcee450a5780fc95fd0aa1b858c5">dftfe::meshMovementClass</a></li>
+<li>finalizeKohnShamDFTOperator()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a5557fffd3f96fa47f91dfad2bd3acf95">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>findClosestVerticesToDestinationPoints()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a2e907489e90ae799d57c97b278da1207">dftfe::meshMovementClass</a></li>
+<li>findMEP()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a4a5bdb8cf2cfd7bed8705436f020f57d">dftfe::nudgedElasticBandClass</a></li>
+<li>finish()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a8024f9fd7a865d33a1fed31e10555a84">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>FnlGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a57c273d5e3ceed5fc754068a4ef89bf1">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FnlGammaxElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ab8307626a162a73df1210865551ff53a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FNonlinearCoreCorrectionGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a5a0d4d6108e9caffd3ff9862b5444543">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a6f338532c0a381c9c13c3b7c62dc3fe0">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>forceClass()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a14b0b7000a00710a35dd8327e806fa74">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FPhiTotSmearedChargesGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a27ce759c41077b9232c80ae9825d7ec4">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FPSPLocalGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ab469d7e8b6ef893de79c06aec80e8f6a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FVselfSmearedChargesGammaAtomsElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ac7a6b13b799ce3a8d6ea4de02ce9bae0">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/functions_func_g.html b/functions_func_g.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
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+<!-- iframe showing the search results (closed by default) -->
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_g" name="index_g"></a>- g -</h3><ul>
+<li>gatherLocallyOwnedEntriesSendBufferToTargetProcs()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#ae1c332046bba50331d950e87f0049248">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a></li>
+<li>generateAutomaticMeshApriori()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a6db96c0b47b43986e69ad03e5a067fd9">dftfe::triangulationManager</a></li>
+<li>generateCoarseMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a63613fb68f1bf29670d7c094cc117fde">dftfe::triangulationManager</a></li>
+<li>generateCoarseMeshesForRestart()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a35ab10e7f2b9c99ed596ede370916b16">dftfe::triangulationManager</a></li>
+<li>generateImageCharges()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a31f6cd17e2dd532fe945e502a25f936d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>generateMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#ae298d2a96256b8bd015c597049d33303">dftfe::triangulationManager</a></li>
+<li>generateMPGrid()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a19961529f3d534fa18298f7f76e99531">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>generateResetMeshes()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a5e8b6aaf180aba7d8e3182786f676e7a">dftfe::triangulationManager</a></li>
+<li>generateSerialUnmovedAndParallelMovedUnmovedMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#ae604ea69dd2af486a4b0dfe81588e85e">dftfe::triangulationManager</a></li>
+<li>geometryOptimizationClass()&#160;:&#160;<a class="el" href="classdftfe_1_1geometry_optimization_class.html#a05c3cfd77ad33cb7758b9a488ac0ed07">dftfe::geometryOptimizationClass</a></li>
+<li>geoOptCell()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a9725a2266871b35b8d5535c5a3448ce2">dftfe::geoOptCell</a></li>
+<li>geoOptIon()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_ion.html#ae95c55c80eab3491fe60988fa22f75af">dftfe::geoOptIon</a></li>
+<li>get_interpool_comm()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_pool.html#a3c9a67abe1e1a8310cad03f46b4af4bd">dftfe::dftUtils::Pool</a></li>
+<li>get_intrapool_comm()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_pool.html#a16e43d70ad01abc5d84180e2d404da38">dftfe::dftUtils::Pool</a></li>
+<li>get_process_grid_columns()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#ac0f46f07c2de3b6564b8793d629e1bf3">dftfe::ProcessGrid</a></li>
+<li>get_process_grid_rows()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a070f58a1dd24772ba335fd6e0bf7116e">dftfe::ProcessGrid</a></li>
+<li>get_property()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6213590579de7473604c7b7fc7fb1dcc">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>get_state()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1b6277fcc0a927bb6bed309eaaef18cc">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>get_this_process_column()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a7e3e0a60c5cdb5af1f705fc5574ef707">dftfe::ProcessGrid</a></li>
+<li>get_this_process_row()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a0a402b73111bcf3639467bf70514143a">dftfe::ProcessGrid</a></li>
+<li>getAtomCenteredKpointIndexedSphericalFnQuadValues()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a84f83b46caca0bfb80f788191bbcd54e">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a2f1d0336492e5eaa5918feeff5f275fb">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getAtomCoordinates()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa7d11836691e8c9729013e3abe3616fa">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getAtomicNumbers()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae0d266ca2268a95e340b349c4a193841">dftfe::AtomCenteredSphericalFunctionContainer</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#a4bb128c03ef09e1b4bd1a3dca2e9b8b2">dftfe::dftfeWrapper</a></li>
+<li>getAtomIdBinIdMapLocalAllImages()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#adb96700444c2a24e822808bb890ff509">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getAtomIdInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a2fa66c12a14bdce8840c7c6a95905814">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getAtomIdsBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ad7dc16b81e6779100b6231e6cc918bec">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getAtomIdsInCurrentProcess()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7c7ef4d53a0e4d88413bc7659ac2a3bb">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getAtomIdsInElement()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a7d36e0177c10d0c493acf9140627b39d">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getAtomIdToNonTrivialSphericalFnCellStartIndex()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a028998f189c8c3c59f80c7a310e9a27b">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getAtomImageIdsBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a84a105106f0c8bde2eff23107cc731b4">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getAtomLocationsCart()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a7d88b379db559eaeb4bf4a91e66567c5">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#aef0c823cff5dab701dea490607d51364">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getAtomLocationsFrac()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a4263546ddfcd61bbd9a0b02d2e731c57">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#aec3dcbf0cf1a7c84a51e18452aaa02f0">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getAtomPositionsCart()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#ad8882d3dc76b1b34893500c44a7d9a70">dftfe::dftfeWrapper</a></li>
+<li>getAtomPositionsFrac()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a043df110bc86ac36e0a6dd6e3eb65f83">dftfe::dftfeWrapper</a></li>
+<li>getAtomsForces()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a561a0d1c86dc8af0ef9861f17615f26c">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getAtomTypes()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a901acff26b3f2059540ae6a9a50331f7">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a1455926c513cbce6275d70b52740245a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getAtomWiseNumberCellsAccumulated()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a73690822ed01e25794e375699f4b8cc9">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getAtomWiseNumberCellsInCompactSupport()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a3ca152279542abc052ea9dc9d111d3b3">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getBlockSize()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#aa361225f97c01df823a0916696501878">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>getBoundaryFlagsBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a4887d6b82123f485217d83d36adea58c">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getBoundaryFlagsBinsOnlyChargeId()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a440a6efe552e14880fe777e052643f9d">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getCell()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#ae8894911ab9825182f4c062b5ad619e0">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a67cd18b3b95bbc7b7403c7a7a127fe98">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#ad3f6b5d56090f30005da6b13951f1fa1">dftfe::dftfeWrapper</a></li>
+<li>getCellIdToAtomIdsLocalCompactSupportMap()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a83d4a00e59959fa2b2e849eeae684e02">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getCellStress()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#af42b1f2a799a1c16d2a71770b9b656bb">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#aba05e61c6786a517ce5dc07ceaa93acf">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#a405a6bc429fb96ab5c5f86b3ec70fb57">dftfe::dftfeWrapper</a></li>
+<li>getCellVolume()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a9be899150f9aef815cc7870d21d7dd0d">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#add2ffcb7c3b99a19904aee11f557b902">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getCharArray()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_composite_data.html#a1702165bc6bd0098bab2034e88cba916">dftfe::dftUtils::CompositeData</a>, <a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a1e2a2262c38e84d7315a8029e0d30bd8">dftfe::dftUtils::QuadDataCompositeWrite</a></li>
+<li>getClosestAtomIdsBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#abd6af334d47707a3b9b1c665b29615e9">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getClosestAtomLocationsBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ae5c142f1d7129aaf3aeca200109d06c4">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getCouplingMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ab03967e14c183bf089c35645259085b6">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getDataForSparseStructure()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#afe9ecb1443bbbf0190143c0b0f141912">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getDebugLevel()&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ad03efe1123327c6f3fb0e6751bc389a1">dftfe::nonLinearSolver</a></li>
+<li>getDensityBasedFamilyType()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#a9b5ca7a22a8dde0649ef0bceae56875c">dftfe::excDensityBaseClass</a>, <a class="el" href="classdftfe_1_1exc_manager.html#a184b92ea85cc12067e65004de966c368">dftfe::excManager</a></li>
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+<li>getQuantumNumbern()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#a389b7fc60bc9adf621abd0d9b4308fe2">dftfe::AtomCenteredSphericalFunctionBessel</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ac5c831d74e7aaafebb3a101c62daff62">dftfe::AtomCenteredSphericalFunctionGaussian</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#ac5fa6bb15c6a27eee070355cb578c1c8">dftfe::AtomCenteredSphericalFunctionSinc</a>, <a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a9991c3f263f7ac2e549ae64b1bcdfa0c">dftfe::AtomPseudoWavefunctions</a></li>
+<li>getRadialCoreDensity()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#adbc0aa4980fec0e849cf543a8fd6aaae">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getRadialCutOff()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a8f1ae34454f5b92a36c669b02f790c00">dftfe::AtomCenteredSphericalFunctionBase</a></li>
+<li>getRadialLocalPseudo()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#af3616fdfa7949d0443b0bd9880051e58">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getRadialValenceDensity()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a6e86b53a87b21d0983740ed360b683f5">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getRadialValue()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#a54078bc5daee9372852cb2e98882857c">dftfe::AtomCenteredSphericalFunctionBase</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#aec98ce0d41c048c58cfa842179715ea9">dftfe::AtomCenteredSphericalFunctionBessel</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#ad2e49e21ca2d62f36e342c882a9581e7">dftfe::AtomCenteredSphericalFunctionGaussian</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#aaae97f41c916e578ae7d71c8e77f7dc2">dftfe::AtomCenteredSphericalFunctionSinc</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a51c6ceba09faf571b76194cec6b824a2">dftfe::AtomCenteredSphericalFunctionSpline</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#ac11de97fc708939047499e413f681501">dftfe::AtomCenteredSphericalFunctionZOverR</a>, <a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#af90de2553f63b35f26fe85cf4d995330">dftfe::AtomPseudoWavefunctions</a></li>
+<li>getRequestingRankIds()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a7e390ee3eacecc00e4968829fa21bd9f">dftfe::utils::mpi::MPIRequestersBase</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a7def9c106f88f6e3e9806b7a96ffb6bd">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>getRhoNodalOut()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a4b49c03e2c305ce7319a1f2dda1483df">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#ab20867aefbbce9ac36b7d4d8d4f06ce1">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getRhoNodalSplitOut()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a28c0349208b040d8e5401e9e70f4e653">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#ab14771c1444085d2bbb89c7c5e062daa">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getRmaxCoreDensity()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ace9648cbfebefb97aa190afcb098a300">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getRmaxLocalPot()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a6622f839568e32485ed07bb5f66fd08a">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getRmaxValenceDensity()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a7d3800e72b1e78b374a4b9ac706029c1">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getrMinVal()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html#ab7c93b2386d19e74139e9e6d1362980a">dftfe::AtomCenteredSphericalFunctionBessel</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html#a1af26024c1a0aa01425b8dcf32404cb1">dftfe::AtomCenteredSphericalFunctionGaussian</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html#a0ac165aea58013c0043863529850f3d8">dftfe::AtomCenteredSphericalFunctionSinc</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html#a9a5c598613f9d34f3c42562a077c4b33">dftfe::AtomCenteredSphericalFunctionSpline</a>, <a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html#af1c164f4c22a2ad36d44ea4884f1ca10">dftfe::AtomCenteredSphericalFunctionZOverR</a>, <a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html#a789676ddf3ac735027a0e706e563c3c7">dftfe::AtomPseudoWavefunctions</a></li>
+<li>getScalapackBlockSize()&#160;:&#160;<a class="el" href="classdftfe_1_1elpa_scala_manager.html#a8f5ddee28fdf6d685d3789bd54f51da2">dftfe::elpaScalaManager</a></li>
+<li>getScratchFEMultivector()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#af2a722bb5785ef1bd7a589858d62c3e3">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#afd86771e68ce670c5fd7b89a2aa4e62c">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>getSerialMeshUnmoved()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#ad9084fa7531268e66d8b14735e1dbd73">dftfe::triangulationManager</a></li>
+<li>getSparsityPattern()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae2967faf3fa3dbad592b72738458d121">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getSphericalFnTimesVectorFlattenedVectorLocalIds()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a78887f0a45b28315ecab16988bee3bec">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getSphericalFunctions()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a159dfbec61f522c436e7ac29ac0b53ab">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getSqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0d6749960ffb28d97361958d864a6aa9">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a2e92ba54b33ac2e90d705c2d4ecdee9c">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>getStoredAdaptiveBallRadius()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a597b20011ff3b55472cd08adbd275a4a">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getStress()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a89300d1cc577e78e381e29426a8e981f">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getStressCorrection()&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a29557331a7c21cacc72363349568546f">dftfe::dispersionCorrection</a></li>
+<li>getTargetProcIds()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a68fb7688f3dbfa750e5c40ef192a7464">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>getTolerance()&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#a86a71cd616e82b4fc4a010447ae4cb0b">dftfe::nonLinearSolver</a></li>
+<li>getTotalAtomInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a85225288ce9c0c27ece5ac9f9c936b88">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getTotalAtomsAndNonLocalElementsInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a040a18a001d4feac841e90f110cac2fc">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getTotalChargeforRhoSplit()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#ac755de640ef6723cdeb031e038b580b9">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#aeca29d52a809fbaa8ebebfdf89778796">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getTotalNonLocalElementsInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a53d6e0d3a5dc54c2b33df787f79878a5">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getTotalNonLocalEntriesCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a5b0a3b6c488de3d4034f40800e05e9ab">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getTotalNonTrivialSphericalFnsOverAllCells()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a698e1189ab6b233dda83087473de645d">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getTotalNumberOfAtomsInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#aaad17813401b342aeed93c3007cc8691">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getTotalNumberOfRadialSphericalFunctions()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a31434cc00c7afe7807ae5ef1a17a5b1c">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getTotalNumberOfRadialSphericalFunctionsPerAtom()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a1eee13633a46976ea10cd0e442bb9c04">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getTotalNumberOfSphericalFunctionsForAtomId()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a414a78c70dc7a9aaddf68781e8f357b4">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getTotalNumberOfSphericalFunctionsInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab6cb7ca667f673e5674b923cd9c355a9">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getTotalNumberOfSphericalFunctionsPerAtom()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a339257c42991553326de1a8b3b9f57cd">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getTotalSphericalFunctionIndexStart()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a08cf85e2c80b37bd7733822f96e8d518">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getUnknownCountFlag()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a9a68cbbd70a82f45996f1467c9ed0208">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a956ddc51474b65d51e631e2acb355bf3">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a8199691b5b2cb164c078be900440a659">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a6fa4140e9abab6987bb0e377fbc74e78">dftfe::nudgedElasticBandClass</a></li>
+<li>getValenceElectronNumbers()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a73025873e24f3c62dc566dee33556d31">dftfe::dftfeWrapper</a></li>
+<li>getVselfFieldBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#acfcb9299ef59b63e4b3b350a30923e80">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getVselfFieldDerRBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a813f7b3e680b81d674c1454cf2d0fca0">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getWavefunctionBasedFamilyType()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_manager.html#a2c87a6c0f6fc4b892814c422ecdfac4a">dftfe::excManager</a>, <a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a83fc31bce9a012e0466c8a282cbe7a1a">dftfe::excWavefunctionBaseClass</a></li>
+<li>getX()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a7814f5c0a0aa3ce01057acd4d29f560c">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a77a0aafdca2c7726a24288a4821a7acc">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a07e8773c4f5c9c0bbf58452fc817611b">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>ghostSize()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aac29fcb8f5ca940da0c86cda2497f43f">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>global_column()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a11af4d9095e63de77c07fbcf1b34f367">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>global_row()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab49c06fe686f8b2de01a1cec28a3afb2">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>globalHandlesFinalize()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a6edc85d8ba059cb72698758d952444c9">dftfe::dftfeWrapper</a></li>
+<li>globalHandlesInitialize()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a2eb91eab3aca3e592ce3fb8e53d01ac0">dftfe::dftfeWrapper</a></li>
+<li>globalSize()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a89c298a1b9a03a6728f6fd26f25667d5">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>globalToLocal()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a01ee60d4c7ba6011513140d34adc4e4b">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>gradient()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#aeb71bf02a24e6b2e20de6bcf591ac0cf">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a4432b75f262f587ced47c2ec74289968">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a70c9164a5d245c869a6c5c337210b9e7">dftfe::nudgedElasticBandClass</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/functions_func_h.html b/functions_func_h.html
new file mode 100644
index 000000000..ab9b8d003
--- /dev/null
+++ b/functions_func_h.html
@@ -0,0 +1,90 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<link href="doxygen.css" rel="stylesheet" type="text/css" />
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+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+<script type="text/javascript">
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+  initMenu('',true,false,'search.php','Search');
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+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
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+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
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+<!-- iframe showing the search results (closed by default) -->
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+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_h" name="index_h"></a>- h -</h3><ul>
+<li>haveAllIncomingMsgsReceived()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a9976370f3a761778aa4f93a219696ddb">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>haveAllLocalSendReceived()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#afe6d8fea4abc84150e1fbc00967d60bf">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>HX()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8384aba434a02f5ad9f3214448ffb6eb">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a0ec07e3744bb2b31f0cbc40ba7338efa">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>HXCheby()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1cc721aeeb002c69fa219fde4891e337">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a99ecf915c45c626b10cbc1d433fa0821">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>HXRR()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a206ad76824e002d9b62df28f4717c4bc">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+</ul>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<title>DFT-FE: Class Members - Functions</title>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_i" name="index_i"></a>- i -</h3><ul>
+<li>ImageError()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#acc92144acefe48137b54d9bf2c832a3e">dftfe::nudgedElasticBandClass</a></li>
+<li>init()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a05f2d1f56bcc4e02720ee36fab987128">dftfe::AtomCenteredSphericalFunctionContainer</a>, <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac55998b99e5823d76c16395cae010aa6">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dft_base.html#a958ca745a65c58b46a4adc933494d354">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#ad4499dece23f162aac7473a285733b9c">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1exc_manager.html#afe95bcfcdb880be57fe39cc65c74d4a3">dftfe::excManager</a>, <a class="el" href="classdftfe_1_1geometry_optimization_class.html#a8d8f59d0c7eb723eb69330d71edae3a2">dftfe::geometryOptimizationClass</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#aef69c41c505114e8d698b13afd3c1e19">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#ac0981793678f96961d982e3db9580b93">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#ab9b1e4c4099bf59192456f8ccf25adfa">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a46173d1e757bbeb61d1e238dd202fd8b">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1mesh_movement_class.html#a40257c449540ad14736c736c1eb1e27a">dftfe::meshMovementClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a9921e5bd4953e173828cba20dc22d7bf">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a673a9561bfee91a0d9b5754b10a143f3">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>initaliseCoordinates()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#acd99b65cf6846390a4f0c51ee17f0e7a">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>initAtomicRho()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a104763dfc2f40f21092300649eee7e6e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initBoundaryConditions()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a0de1d9dd1b030bbc307a4d1a498c7926">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initCoreRho()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a21130962085838fdf9c6fda4f9b77e3a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initDispersionCorrection()&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#ad90170234d82c2abccdccd7ed626c7f2">dftfe::dispersionCorrection</a></li>
+<li>initElectronicFields()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab99264a6ced16003de321e730f385e4e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initialise()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a54f3323bf59153052adf3059c171ed26">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>initialiseFlattenedDataStructure()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#afa3e39974ad698d3eb2dab9890744940">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>InitialiseFromRestartFile()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a3be147b30d8a5074ca15595b9653034c">dftfe::molecularDynamicsClass</a></li>
+<li>InitialiseFromRestartNHCFile()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a2fafc367a2bb14a75265111de3827d0a">dftfe::molecularDynamicsClass</a></li>
+<li>initialiseNonLocalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a3bc3752e65bdd86742b773baef80a51c">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>initialiseOperatorActionOnX()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a7ce46b4b1fd39e63e89e7131bc7ae710">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>initialisePartitioner()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aa07c86020e01273f15525639d5dc55e6">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>initialize()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a286748c16a6b353aaf2cd30196a370c0">dftfe::dftfeWrapper</a>, <a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a9db89413f0cdaa5d656a498f001f2dff">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>initializeConstraints()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a309cbe7cc8637063880fd934b43c139c">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>initializeDirection()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9b7d95a108a92a9f36ce976bf0d781f5">dftfe::cgPRPNonLinearSolver</a></li>
+<li>initializeFlattenedIndexMaps()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad23d66c29a340d766151d415145e260b">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>initializeHessian()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a992f4a89d42c6b7f74ecf820fc1b335b">dftfe::BFGSNonLinearSolver</a></li>
+<li>initializeIndexMaps()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ad5942afe149a14f20b9909cadc48b014">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>initializeKohnShamDFTOperator()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aaef9ab3d3aeeb2138dc2026fdbb1807f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initializeMPIPattern()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1de6b0d13f6040140452081df5b50b16">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>initializePreconditioner()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a3c41f3e300ce422a08a0d9ba26b1b716">dftfe::LBFGSNonLinearSolver</a></li>
+<li>initializeScaledConstraints()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a9579996fae6fb8e87005adb0435e5e3e">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>initializeShapeFunctionAndJacobianBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aba877d7052542a0ca452a8793c3cfcc9">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>initializeShapeFunctionAndJacobianData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab3e94bdf3482ef18d7344d23666cb006">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>initImageChargesUpdateKPoints()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a803d068a0fdc0c21ef9ac3442c67d51d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initIncrementField()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a68ff885f785f2f2cae50f6771024c843">dftfe::meshMovementClass</a></li>
+<li>initKpoints()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a0356889f92f29412388eb11dc2588df9">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>initLocalPotential()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ab649f3ce7e8f7140673d9fbdd6f0069e">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>initLocalPseudoPotential()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3f6bc7dcae0520b81a2b6487cc6f9671">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initMoved()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#adad153c519abad59aa25cab0b7de7e21">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1mesh_movement_class.html#a1331833cc5f77c2ef8b4ae84a1e74f16">dftfe::meshMovementClass</a></li>
+<li>initNoRemesh()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa72c6260d7536b50f1923ca41da326eb">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initnscf()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a369876f5f352e0c43f1bbd0eece4c9c5">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initpRefinedObjects()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a676d1e02218d26db361ce7fca06c3d72">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initPseudoData()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#add8242f2c10d9a7e33a959228e155cff">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initPseudoPotentialAll()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae7b278acb1eb7b10283318cc2c4e6a5c">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initRho()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8aef7a8490035bef07a7bf1ea43a1414">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initSymmetry()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a4eb709ef846654d529d871d4f28fa30a">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initUnmoved()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a384f85ba12982346cfd0870e49439846">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>initUnmovedTriangulation()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8c9b3f798b88659f406f873cc8f54f3d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>inLocallyOwnedRange()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aa5c2eb07ba77efe1c676c31677ecb5c6">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>integrateWithBasis()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a272c71dd38da86d603e24334d2bc7593">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>integrateWithBasisKernel()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a86511d0a5562d4e44594ca9f86c7b91c">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>interpolate()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a202b1890c0ea94db65a9d55655c52891">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>interpolateDensityNodalDataToQuadratureDataGeneral()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a9570883ffa4d543cd4867ba40ded0e83">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>interpolateDensityNodalDataToQuadratureDataLpsp()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa96455392f0961f9812944bbab9133a1">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>interpolateElectroNodalDataToQuadratureDataGeneral()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aed1fbb745aa0bf8b74bafe367794931a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>interpolateKernel()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#afcd968fdd6426a5ae17019fd72820f5a">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>intitialisePartitionerKPointsAndComputeCMatrixEntries()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#aeb5a9096d8ffca7811dd078b542a05c8">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>inverseJacobians()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a41bc92182d3bf1269f5417797f7d7536">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>inverseJacobiansBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a461f57651be421aa539432f2412860b7">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>inverseMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aab1158bee90ca82f173b4f217e305751">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>inverseMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adf406f0b0bab3d1544750ec80588e7b7">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>inverseSqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a10148c4fc69b04325bb72bf95898b7ff">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>inverseSqrtMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0a3362bf22d011d318b6824146b23c02">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>invert()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86e064ead5d748e9bfab51124535c735">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>is_process_active()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a291c7432cd6a8b215a9ff18d8721f693">dftfe::ProcessGrid</a></li>
+<li>isCompatible()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2e1624b7163deb96a26d747b62e8b82b">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a773f40a3792564b4e57f1071e656a958">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>isConverged()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a88304029eedfadb7ba9f4c37f56e6932">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a3a665f5b328cb5b01792664780bb2524">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a4fe8570a516d3fc119c460c9530bb390">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a8e25700ef519442e7dffd4bd54967799">dftfe::nudgedElasticBandClass</a></li>
+<li>isDataPresent()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html#ad4219e32dfd703afd00edeac4f5adac6">dftfe::AtomCenteredSphericalFunctionBase</a></li>
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+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+/* @license-end */
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_j" name="index_j"></a>- j -</h3><ul>
+<li>JxW()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a801f0d7f73b94cf4d8bbb8e60f6d9088">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>JxWBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ac2bf2d374394255639a0a7650112c11a">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/functions_func_k.html b/functions_func_k.html
new file mode 100644
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@@ -0,0 +1,90 @@
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+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
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+<script type="text/javascript" src="menudata.js"></script>
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
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+<div id="main-nav"></div>
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+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
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+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
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+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_k" name="index_k"></a>- k -</h3><ul>
+<li>kerkerSolverProblem()&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#a5ee1ec2f9a2950e4deeeb6edc118b348">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></li>
+<li>kohnShamEigenSpaceCompute()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a10771c7d818e35f064d578e57d9754ec">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>kohnShamEigenSpaceComputeNSCF()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aed13f777722756e2c6c8ec50345098a8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>kohnShamEigenSpaceFirstOrderDensityMatResponse()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a36fda91987804120234a19934f14a74c">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>KohnShamHamiltonianOperator()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1df48594f4bedf91cad0dbb46a0bfbc3">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_l.html b/functions_func_l.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<div id="MSearchResults">
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+<div id="SRIndex">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_l" name="index_l"></a>- l -</h3><ul>
+<li>l2Norm()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ac79ee1dc416decda9c75162fca20eb">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>l2ProjectionQuadDensityMinusAtomicDensity()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a273909c752d6f0fc80e794b5ccf0075b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>l2ProjectionQuadToNodal()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac898e6ba67d97e38b9be439ecabae409">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>LBFGSNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a95795c23b5180958e2147849442de2ac">dftfe::LBFGSNonLinearSolver</a></li>
+<li>lengthOfHistory()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a33e3e4d30549f45298088889341dab8e">dftfe::MixingScheme</a></li>
+<li>linearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_solver.html#a33487090706c6ea4df5b550843aa608d">dftfe::linearSolver</a></li>
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+<li>LNorm()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a3593fe4caca6c5c316e73d257d98c535">dftfe::nudgedElasticBandClass</a></li>
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+<li>loadPSIFiles()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a31da94dd22dfbbc3136588d8977d4260">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>loadSupportTriangulations()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a6b6fe245e9ffd6a9f5e278e7e2436805">dftfe::triangulationManager</a></li>
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+<li>loadTriangulationsSolutionVectors()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a00b82059f0d591e5a7cbf4bf949f229c">dftfe::triangulationManager</a></li>
+<li>local_el()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0b8c6ee8de8a5891548743f50325b48d">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
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+<li>local_n()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1022e93c172ae09f9f976f769435dc82">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>localGhostSize()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aad7f0c3a7d06dbe6e3f95b6803a2e370">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>locallyOwnedSize()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abda14af1c27877b59b8da19dd8236a7c">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>localOwnedSize()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5a04593d736021b0e1b4f39f29faa13c">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>localSize()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a95ee5193650150d642b7f751ec71c134">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>localToGlobal()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0aae8dcbce38023d86848b2532fcdd61">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>locateAtomCoreNodes()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a111f62935e76686ae3ed8a73cacefb90">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locateAtomCoreNodesForce()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a62018391fc6cd3b2ea1c19b8d6b02e90">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locateAtomsInBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a872f830ddc0d284b8194ef221e8ec1f3">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>locatePeriodicPinnedNodes()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a20047365b4686ee2e01651418ce6176b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>lowrankApproxScfDielectricMatrixInv()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6380af9e40e56f2d4365e8aa208b0719">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>lowrankApproxScfDielectricMatrixInvSpinPolarized()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a34f2ada95a1c1a7a20b3a9d911366804">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_m.html b/functions_func_m.html
new file mode 100644
index 000000000..914083049
--- /dev/null
+++ b/functions_func_m.html
@@ -0,0 +1,118 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
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+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_m" name="index_m"></a>- m -</h3><ul>
+<li>m()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a58e8a50bfee69f4bf767b41fd4621f52">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>mass()&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a161c2d6fee63f2bbe38eca17cc9f8daa">dftfe::pseudoUtils::PeriodicTable</a></li>
+<li>massVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0689af03d17d42c4a1b1e30a0902dfe2">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>massVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a60133f0eed7281470f267b18bf584696">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>matrixFreeData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af7bd51a3a6146ec5d94bf4de738ec6e8">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>mdNVE()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aba514f7d8f632ae1870d1f5de6ec5386">dftfe::molecularDynamicsClass</a></li>
+<li>mdNVTnosehoverchainsThermostat()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a35109ee98ca2960c784b13f56fa27bad">dftfe::molecularDynamicsClass</a></li>
+<li>mdNVTrescaleThermostat()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8b7eafdd02eb5c99fc4674bcb9ed8c1d">dftfe::molecularDynamicsClass</a></li>
+<li>mdNVTsvrThermostat()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a4a9b377819e099986c44bf04c0d468a6">dftfe::molecularDynamicsClass</a></li>
+<li>meanValueConstraintDistribute()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#a5bb985e12bbb1a453d10590799aa97e6">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>meanValueConstraintDistributeSlaveToMaster()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#a35336e7f3879e35944e15d1b87908fb2">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>meanValueConstraintSetZero()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#a38551ba64c40ea985b96df83ceb0a676">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>MemoryStorage()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#af890cefee7279d03543554a16d313a95">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>meshMovementAffineTransform()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#aa82504dd00a1727527eb8487bee90d70">dftfe::meshMovementAffineTransform</a></li>
+<li>meshMovementClass()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a11a93ca35ca3de8b60db373cf0cf2501">dftfe::meshMovementClass</a></li>
+<li>meshMovementGaussianClass()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#ad87c0589fd2775b847d33f97bdb65914">dftfe::meshMovementGaussianClass</a></li>
+<li>MixingScheme()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#aea80fc781ba944e73a4be8c36f8ee55b">dftfe::MixingScheme</a></li>
+<li>mixVariable()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a2cd7a278514a64b881634eb39132d13c">dftfe::MixingScheme</a></li>
+<li>mmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab9cde52bed9faa050dce904c96eebce0">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>molecularDynamicsClass()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#accaf2f7c9ba1ee6c5155a8dd3088533c">dftfe::molecularDynamicsClass</a></li>
+<li>movedMeshCheck()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a3f6575159e4616a7cc1c9bfaf14d521d">dftfe::meshMovementClass</a></li>
+<li>moveMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#af5389b0b653a2aa2204f32129f8b9bde">dftfe::meshMovementAffineTransform</a>, <a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#a01f8043c0910aa892d4c003fea0b1fd8">dftfe::meshMovementGaussianClass</a></li>
+<li>moveMeshToAtoms()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#adc7fd80efeaa869d464a2c5d2705b130">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>moveMeshTwoLevelElectro()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#a2457759f5a0c300cc4b25e025e2dc032">dftfe::meshMovementGaussianClass</a></li>
+<li>moveMeshTwoStep()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#a10a91c70be4057aeaf005574b273daaa">dftfe::meshMovementGaussianClass</a></li>
+<li>moveSubdividedMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a46ffb5b9220045f23513f1ef7d4e7d98">dftfe::meshMovementClass</a></li>
+<li>mpiCommunicator()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ab4d284d924bc3917ea71f52e40d8d44e">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>MPICommunicatorP2P()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#adc62184cc187b4167239df3feee5dc6f">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>MPIPatternP2P()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0a8db9b51b0fd6fa4170e4b0a2aa24e1">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>MPIRequestersNBX()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a3c226ee125cca7b99659fea6fe44876b">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>mTmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a707a28c545abba69394929b0ff934fdd">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>mult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a245caef57db69751ecdebc120ff4b456">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>MultiVector()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9df1033e595ed9efe7ff76c17b486565">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_n.html b/functions_func_n.html
new file mode 100644
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@@ -0,0 +1,104 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_n" name="index_n"></a>- n -</h3><ul>
+<li>n()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a41c494fd3964387d621a45c8f25e664d">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>nCells()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8038aba6dff161be6faa2dffe0cd7aed">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>nDofsPerCell()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abf087d5350a4a461df31596570eeb529">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>nGlobalIndices()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a82b80390d551c7cb29d42206f08cc044">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>nmpiProcesses()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aa2f96b19290ef765ff84ca46ef0a23f1">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>nonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">dftfe::nonLinearSolver</a></li>
+<li>nonlinearSolverProblem()&#160;:&#160;<a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">dftfe::nonlinearSolverProblem</a></li>
+<li>noRemeshRhoDataInit()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8700a1fe1f162afd6f700665e2e6db01">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>normalizeAtomicRhoQuadValues()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a7c4b33d6f4abd6d43d60d64e0f58970d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>normalizeRhoInQuadValues()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a780c37bcf31872e66eaed0c483cbc7b4">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>normalizeRhoOutQuadValues()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#adc0168fbf67ed4d6548d763260237372">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>NoseHoverChains()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ada336d8717658e87d6b7436443b9b252">dftfe::molecularDynamicsClass</a></li>
+<li>NoseHoverExtendedLagrangian()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8c5b0138a53a601f7e7e9c8998c7668d">dftfe::molecularDynamicsClass</a></li>
+<li>nOwnedDofs()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#affa4970ca92f2e17df8666042aac7b8a">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>nQuadsPerCell()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a11e568f61bd04e68e6cc855ca9f446cd">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>nRelaventDofs()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a9e40ced6c16218300fd906d89bf6c">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>nscf()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6154e277f8cd6b1fb06f0c7efde6a9cf">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>nudgedElasticBandClass()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7d68888d8bc88ed6efdd698683c92b34">dftfe::nudgedElasticBandClass</a></li>
+<li>numVectors()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_o.html b/functions_func_o.html
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+++ b/functions_func_o.html
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+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
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+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
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+/* @license-end */
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+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_o" name="index_o"></a>- o -</h3><ul>
+<li>oncvClass()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a3c6f58b62a3100ebd6e3e0978f5bf2df">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>operator!=()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#ab505308c2a47b84efddc2298f5d0b141">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#ab434f839021844216ceaa1bce2d84bf4">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#aa4252fce0d7ccd44f2220aef7a217521">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>operator=()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#add96302dfff873a70466a452066fbad1">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac4e3dd36624251164ff929fe6e67a71b">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>operator==()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a53dfa9d6fd66e0ca486d2d7158ccc2ef">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></li>
+<li>operator[]()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#abea95dd493fb885a5e5cc04d4dcb6a9a">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>OptimizedIndexSet()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#ae1cdc43da5fc7bfc110dde70d2833d53">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></li>
+<li>outputDensity()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a322b869a95fb23bac01545b9674e6231">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>outputWfc()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa98dec6aabc64f3712e1b95efe685928">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
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diff --git a/functions_func_p.html b/functions_func_p.html
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  $(function() { init_search(); });
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+/* @license-end */
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_p" name="index_p"></a>- p -</h3><ul>
+<li>parse_parameters()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad2c123d6b835c6f891773455f2e58890">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1run_parameters.html#a2e398eed3eafd1748e44dcc9b73c74e9">dftfe::runParameters</a></li>
+<li>PeriodicTable()&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a36d2c3f1a82480a1508892e68836246f">dftfe::pseudoUtils::PeriodicTable</a></li>
+<li>poissonSolverProblem()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#ad04efb96d4e69c663f8a13605a80ea5f">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
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+<li>popOldHistory()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a366b186ea5c549d5b7fa8b8f8d03a942">dftfe::MixingScheme</a></li>
+<li>precondition()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#ac89fb1efead7b14abc19cc67e5a719df">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a16e8a34fdb36346a775a400e8dc9909a">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab69b0c16859fddb24baafb6c514a2612">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a3c0151986f8e1654aac12331dd96afd9">dftfe::nudgedElasticBandClass</a></li>
+<li>precondition_Jacobi()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2541479df511b5944bc50bdc84220af1">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a6fa5d47c3621b14a018c889ed585e2ff">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#afe95860f258b4ed2a56dedb3fc1ecd61">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>print_parameters()&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a9cb638fb2ddc454b9719df55156de137">dftfe::runParameters</a></li>
+<li>printAtomsForces()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#afe454b4a084001b8f063505a701c5f75">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>printStress()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a52cd02f7190c7df0a35accb7f5563b75">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>probeAndReceiveIncomingMsg()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#acfdf3a750a9e5d713eab717ad2247377">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>ProcessGrid()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#ad69936ac27b59ff0da6e79ab82b8458d">dftfe::ProcessGrid</a></li>
+<li>processGridELPASetup()&#160;:&#160;<a class="el" href="classdftfe_1_1elpa_scala_manager.html#a8e659cb2f7aab167c168269aadd9c25c">dftfe::elpaScalaManager</a></li>
+<li>projectPreviousGroundStateRho()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa1d8f721637c84e6676435baedf97b51">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
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+  $(function() { init_search(); });
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+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<!-- iframe showing the search results (closed by default) -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_q" name="index_q"></a>- q -</h3><ul>
+<li>QuadDataCompositeWrite()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a706fe0ad27eec6e077ce483cf8b9f40b">dftfe::dftUtils::QuadDataCompositeWrite</a></li>
+<li>quadPoints()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0835948b8ed283252d137bea307ca3e0">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_r.html b/functions_func_r.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_r" name="index_r"></a>- r -</h3><ul>
+<li>readkPointData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8596fcae2fb3a3d83e78fdc308f2e204">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>readPSI()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6c33260b6f302f475d5c6db342434ca3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>readPSIRadialValues()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4acf0e880792b3652ce955762ad9d733">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recomputeKPointCoordinates()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa44c7e39b2f8892809421fec346eb1ef">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>refinementAlgorithmA()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a8141ec28ab876d9b78f0e53c6f929e98">dftfe::triangulationManager</a></li>
+<li>refineSerialMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a48ab7214b9743b44274cafc2040d20ba">dftfe::triangulationManager</a></li>
+<li>reinit()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a2555fdd844fad949d7d75a841ec9cbad">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#a223674f555fdac2a0575a997bec81a62">dftfe::dftfeWrapper</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a298cf5c87f77192ab5bac2e68c21a357">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a347e3c4efbb0501729f5e38f74993ef3">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a9c21522795634534fc53bcc14255d493">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1a08450144cb221e7ebaa5cf0ba1a02b">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>reinitializeConstraints()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6026d5afb2ab06ce56e99998079cd1d9">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>reInitializeKohnShamDFTOperator()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aba391a33f542093d6c8f41ff3f212dd5">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>reinitkPointSpinIndex()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0fbe3c558527a4dff6c59d66996f0874">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a9a4a04e828f75df6a46e256686ca9540">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>reinitNumberWavefunctions()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9188e221451eac13c160b1c51daf5bc9">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#abd939e3a66659160b7905cbfa6bc9054">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>reinitSpectrumBounds()&#160;:&#160;<a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a34cc1a9a57e84e79e392841219886fff">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></li>
+<li>RescaleVelocities()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a9f064dae8f3c00a23ba58b69c88609cd">dftfe::molecularDynamicsClass</a></li>
+<li>resetExtPotHamFlag()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#afdbddb11a3ace28ad6952fad4079e0e4">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>resetMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a8d10e3842e326bd523d3d9401038ce32">dftfe::triangulationManager</a></li>
+<li>resetRhoNodalIn()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#afb55667a7521ffe8a6b6aebce139ebc3">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#ac26846b6572f55561d77c40012d1c190">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>resetRhoNodalSplitIn()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a62350a0841630fdbebac2931d15439da">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a53e2f7fa31f3e73abb7363f956940630">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>resize()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a444af8c7c6a92f83b0db6422075ac9b8">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>resizeTempStorage()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a486122211d001f6d82c77176540784f6">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>ReturnNormedVector()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#af06d3ee71b8a7e14e22ad540b6bf0950">dftfe::nudgedElasticBandClass</a></li>
+<li>rhofieldInnerProduct()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a018c5f6c8e157fb0514bc4fe164fd718">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>rhofieldl2Norm()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a5fea4f6d292db28e63027eae61039503">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>run()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a6a270166bb2f8dabcefa1cb7fabe58f9">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a4e674d1a1b488744ce10ba62e34d3dde">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#a2d719af7bc23d4e4f471f9844f65074b">dftfe::dftfeWrapper</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#a535b250bcee9c5f61a778238bd8a520a">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a75dbb301294056cd8e231513ffdb3984">dftfe::geoOptIon</a></li>
+<li>runMD()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ad50b54b4bc6f8afc490783ca7e92ad44">dftfe::molecularDynamicsClass</a></li>
+<li>runOpt()&#160;:&#160;<a class="el" href="classdftfe_1_1geometry_optimization_class.html#a654861464517f6da7cb0be690bf1d2a7">dftfe::geometryOptimizationClass</a></li>
+<li>runParameters()&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#ace05f085e50a0485502d8103cf6aa060">dftfe::runParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/functions_func_s.html b/functions_func_s.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
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+<!-- iframe showing the search results (closed by default) -->
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+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_s" name="index_s"></a>- s -</h3><ul>
+<li>sadd()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aec239aa3014c3d36113e399632af8d13">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>save()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d8501e5df74bcb6c921272fcb3b1936">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a189f6b2553901b5c64160b0b7be40f9a">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#a889f90082046defab1e68c1ff044c5ce">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#afd5d287723853e77bf8411904cecd8da">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a35ce4645d180db0f1df68f38b8656bae">dftfe::LBFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1non_linear_solver.html#aa81440478681e39d87f3665e4a62b7c6">dftfe::nonLinearSolver</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aef5a7d70f38f60fc254553b3cf42c12d">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#af51109e0dd719061f6032f308045e17e">dftfe::nudgedElasticBandClass</a></li>
+<li>saveSupportTriangulations()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a5403284760785c6ce4c9ea9a92c7d296">dftfe::triangulationManager</a></li>
+<li>saveTriaInfoAndRhoNodalData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a1c12b12cc1ed6b7b3ff78cdadef22130">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>saveTriangulationsSolutionVectors()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a40210727e959e453c3f51950816a4a27">dftfe::triangulationManager</a></li>
+<li>ScaLAPACKMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6025e77abed29ca914a56ae5e11f00e0">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scale()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a38f37020fabce832e4420917297a8c13">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>scale_columns()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aab1e407c313486935ec3721ab3a964f8">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scale_columns_realfactors()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8bc3849a2ce63c21eff33ed6c31ce0b3">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scale_rows()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af2a0e3fdc8f1fd82872b936b8f411512">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scale_rows_realfactors()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a9281a7b0cfbe3a779e09aa5312229488">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scaleAndAdd()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ce3abbe60bf23a9fc6007bed302251b">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>scaleHessian()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0ee49a85038fccb65c54130e438e41e9">dftfe::BFGSNonLinearSolver</a></li>
+<li>scalePreconditioner()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa2573093fc0b5b767e2163821b9fa76f">dftfe::LBFGSNonLinearSolver</a></li>
+<li>send_to_inactive()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a525019deaeb398b8b9e954bad8a6eae6">dftfe::ProcessGrid</a></li>
+<li>set()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#abc1f4594ddf0955da8e160b054e44a38">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#af80af253ca8d462a2cb4ebbf8ebb9f67">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a5d9444743904b5a324352e68de6c98b4">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a62c297ceaf7e870e89559802abdd8580">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html#ad5d17986a3964b33f5aa37d15e4ccce7">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#aff907288187735001abc95b677255651">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></li>
+<li>set_property()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5c7da23c4243e9ace668a66239039bed">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>set_zero()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a857dd4a4d359b78e4a9ad64443bfa024">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>setAutoParameters()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4eb986c625ed4f9d706634d028ae4812">dftfe::dftParameters</a></li>
+<li>setCommunicationPrecision()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a24faaf13496ca9aafbf73796d29e6a9b">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a3c90763aa8e044d4daa30aaa256e4502">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>setImageCoordinates()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae522ff49322e46da45bf6b1c967d7829">dftfe::AtomCenteredSphericalFunctionContainer</a>, <a class="el" href="classdftfe_1_1oncv_class.html#a614b124743e0d485d7d64b878e426a1e">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>setValue()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a00bc8e3854065e263e3a6551310088fc">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac04a60dba8d4cda976bcad4c1af8c4d5">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>shapeFunctionBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4c39e8dc65470249cc63a83053443859">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>shapeFunctionData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1c510984eb0b62540b6a3fd321babe5">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>shapeFunctionGradientBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af6e5362d54d03bd387b8cb12447b851e">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>shapeFunctionGradientData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6d30e6517f8eb90d6ba6c4ff19b5932f">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>signalLocalSendCompletion()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#ae6eb820306e12ee181fed52c1436acf7">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>size()&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#ab2f86bd20cdb8d62c3d90555d274aafc">dftfe::pseudoUtils::PeriodicTable</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a8eb4504f8bee0b28881f0d65604f9f7e">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>solution()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a0b63235c81c90ac29c3cf07ff5b496d7">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a513ee21951cdd9114752f43e6b045010">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a0980b28edb852b0b34a31d55c060b896">dftfe::nudgedElasticBandClass</a></li>
+<li>solve()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a4834be342d730c5536c1c60c4b457bf4">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a978ed675629e3570f2e6702a5d9bfcef">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a2f88acd848cb89f098ddc82799da0325">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#afeb3a3fd987a6c8dbfd070511edc11a5">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_base.html#abd320fa08778b4b1bc46e837b5f1ccbb">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a44c4ac530ac581a68d4aebba4dfefc4b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1eigen_solver_class.html#acca612f89cfdedc15809d8e496592b9a">dftfe::eigenSolverClass</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afad3f1e3e7313d118fc1d2a124b2e10f">dftfe::LBFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1linear_solver.html#a1408df7f509ce8bdd7dad94ff19b6050">dftfe::linearSolver</a>, <a class="el" href="classdftfe_1_1non_linear_solver.html#a2e2d921bc700a699ba30165cf78d212a">dftfe::nonLinearSolver</a></li>
+<li>solveNoSCF()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6bdb1e539086424659b69727b89d1a19">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>solveVselfInBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a59cb9728687be03b06be69786ef5ec64">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>solveVselfInBinsPerturbedDomain()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ac07ffae341183478cedc5d94dd007720">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>sqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7aaf5c5d938594f16b9d59cc2ac4cd98">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>sqrtMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1f68723dc3a7c14b7dac7f97be56eee">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>startLocalSend()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#aaa5098493d6e441db02af3e9c3e58315">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>stressEnlElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a72c6d9d107c5def20b29a335f2376456">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>stridedBlockScale()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a470fcd5d521b497846e7add1803c25d2">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedBlockScaleCopy()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab2af86eb85f5738fd3648f4b577f3a3f">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyConstantStride()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aeb37641a405cfb850658204f3706c33d">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyFromBlock()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad3fea279c3f93e2f5e13fe06faf8e043">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyFromBlockConstantStride()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a9714f4fec3365cf4448895d0df17ba39">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyToBlock()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a2f053b099d89a66b57aadf216994c869">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyToBlockConstantStride()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae81ecddd6a8a9df62283a11a548ab8e6">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>subscribe()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#abe9cc5ee76771f260dc527db4b4dc159">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a6a60087b1bb2c42fe475276086bd92ab">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a0a57b1ab7a21ed34cd62c73ce3cc2404">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>svr()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a252129e528db8582e34c17d0213bde86">dftfe::molecularDynamicsClass</a></li>
+<li>swap()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac32ddffd17246347c688558d7cd48800">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a673649b25448f73587021f756761aea0">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>symbol()&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a56c0dd3d4fba24fc42ec38e9311b2b4e">dftfe::pseudoUtils::PeriodicTable</a></li>
+<li>symmetryClass()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a556d7787d6fddc47747b3f1322865ae8">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_t.html b/functions_func_t.html
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+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<!-- iframe showing the search results (closed by default) -->
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+<div id="MSearchResults">
+<div class="SRPage">
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+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_t" name="index_t"></a>- t -</h3><ul>
+<li>thisProcessId()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a2c31fb840cc600d3bceeacb368869b5c">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>Tmmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6f9a582f73de96239b2ffa4ead2934cd">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>TmTmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac663b0fe6a673b3fef08226fdd24d9b">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>totalCharge()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa6cd3e25aadba469e06f1c48f436d33a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>totalMagnetization()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa09751f6845b52d425bdbe757f1087f8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>transform()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#a6385bbaa67561110576ecf617d59a05d">dftfe::meshMovementAffineTransform</a></li>
+<li>triangulationManager()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a17674b06487db0d720498947732c0f18">dftfe::triangulationManager</a></li>
+<li>trivialSolveForStress()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#ab876a152d60a2dcd491f5f308226d947">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a44940d629d757b238a3aaf2e90cb4f5f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_u.html b/functions_func_u.html
new file mode 100644
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+++ b/functions_func_u.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_u" name="index_u"></a>- u -</h3><ul>
+<li>unsubscribe()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2adfa6e44f7621deee1024fd19d43cc6">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#afc73ee344193c5b99b52b344b2a8b1dc">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#aac807806fb5ed86456b47b8b2898a729">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>update()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#af2cf10b9c50558d82db94539ec927383">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#ac3241159eaff329289b6f0a78d84ebde">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a81ca4f3595908a92b64750edcd6b1068">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a6d2d620d1855c1bf06764c5999e24823">dftfe::nudgedElasticBandClass</a></li>
+<li>updateAtomPositions()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a26c0c96d12c27974a83df8ef07f79c57">dftfe::dftfeWrapper</a></li>
+<li>updateAtomPositionsAndMoveMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a141f823163a2e85369902c4b9dd67b1a">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a3d22fd6c8d30e469545ed8ad23b96554">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>updateBinsBc()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ae1227aa5898f520d3551197a986830ec">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>updateDirection()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#ab7a2a4652b7421c2e990c6949de40ba5">dftfe::cgPRPNonLinearSolver</a></li>
+<li>updateGhostValues()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab399344072370e4a44f9f10d3ad86078">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#af58c204da503454f522e84a50cb36298">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>updateGhostValuesBegin()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a15b81174350826d4fb17daa2d647b283">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a7b196d90bc4055d62ea776ca92405d61">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
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+<li>updateHessian()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ab93ec934e140490c13187f971e9ccab6">dftfe::BFGSNonLinearSolver</a></li>
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+<li>updatePRefinedConstraints()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a61c479407cab991f2a711b5c0347e868">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>updateTriangulationVertices()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a392861a690db2ee6bf4e35163f8a9593">dftfe::meshMovementClass</a></li>
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+</ul>
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+<!-- start footer part -->
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
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+<li>value()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a4c8bab0fb3292edf21e95b2f98ce6666">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#afdee89ce7340c9c604658b85a8ccf2d2">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a3448d983593e8e98ee594e4285f1f465">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a4ff4c252d4769546fe6a23bd8f83880d">dftfe::nudgedElasticBandClass</a></li>
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+</ul>
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+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_w" name="index_w"></a>- w -</h3><ul>
+<li>writeBands()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#adadb52f82725a15c06a575cf7630c9e9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
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+<script type="text/javascript" src="search/searchdata.js"></script>
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+</table>
+</div>
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+<script type="text/javascript">
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div class="SRStatus" id="NoMatches">No Matches</div>
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+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
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+<li>xaxpy()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a15812023a16467b0dba46d0e1af75377">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
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+<li>xgemmStridedBatched()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a28ab57e0bccafc4fcfab2c08a3755c85">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>xgemv()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a08ed9136db6617eb2ebb287e09d58867">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>xnrm2()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#acd9ed1f7d17862914b249e9305bc61c9">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>xscal()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#af4f37ff18fda1200acacd53caa5ac709">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>xsymv()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aae25438bd34c0b4a6291721b603d3297">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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+</html>
diff --git a/functions_func_z.html b/functions_func_z.html
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+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<!-- iframe showing the search results (closed by default) -->
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+<div id="MSearchResults">
+<div class="SRPage">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index_z" name="index_z"></a>- z -</h3><ul>
+<li>z()&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#aac0bf60a213cb4b098b624bcf8580203">dftfe::pseudoUtils::PeriodicTable</a></li>
+<li>zadd()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6b2ff1dc6410222c2fca0d20fe8ef983">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>zCmCmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae3aeb1d84498e30020980c34e3612ea9">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>zCmmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63411b9232cad71c462c8fa9e057bd56">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>zeroOutGhosts()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aa3f9c23298e7d13556da4a32de9c0def">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>zmCmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86f3f5e5913f82d3e303e55728179b90">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>zmmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2dce63d8bd4dccf4624d41350398107e">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>zmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a88d041424c4ab89f58557c1c92e167c0">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_func_~.html b/functions_func_~.html
new file mode 100644
index 000000000..8bebae145
--- /dev/null
+++ b/functions_func_~.html
@@ -0,0 +1,111 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Functions</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
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+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all functions with links to the classes they belong to:</div>
+
+<h3><a id="index__7E" name="index__7E"></a>- ~ -</h3><ul>
+<li>~BFGSNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0af0dce1ac0530187951b34d40dbe939">dftfe::BFGSNonLinearSolver</a></li>
+<li>~cgPRPNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2d423b349da3e8ef803f704c0aa7d1f5">dftfe::cgPRPNonLinearSolver</a></li>
+<li>~chebyshevOrthogonalizedSubspaceIterationSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ab48a466ffbe1cdfdd2662e821dcdd286">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></li>
+<li>~constraintMatrixInfo()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#afd96470c437cb192b72b41ffe423835d">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>~dftBase()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a4dafda7f84155a31232f9f486c007988">dftfe::dftBase</a></li>
+<li>~dftClass()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4b4f091db0ae2c72fcdf4a4b205372cf">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>~dftfeWrapper()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#acdb094872fec08447e6d508bea09549f">dftfe::dftfeWrapper</a></li>
+<li>~eigenSolverClass()&#160;:&#160;<a class="el" href="classdftfe_1_1eigen_solver_class.html#a2cfd349bac52c217c964afd00410ca9a">dftfe::eigenSolverClass</a></li>
+<li>~elpaScalaManager()&#160;:&#160;<a class="el" href="classdftfe_1_1elpa_scala_manager.html#af581fa155fe65e25a5c2949a48fbf30f">dftfe::elpaScalaManager</a></li>
+<li>~excDensityGGAClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a9c1b9d85b9fa1912d29f603ceed2db33">dftfe::excDensityGGAClass</a></li>
+<li>~excDensityLDAClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a27c8a894cc14c5db9c25fec22939b47c">dftfe::excDensityLDAClass</a></li>
+<li>~excManager()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_manager.html#a2c1c882fed406b750f88144231cc5a9b">dftfe::excManager</a></li>
+<li>~excWavefunctionBaseClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a98e3d223e71bb66fa177c753601b73ba">dftfe::excWavefunctionBaseClass</a></li>
+<li>~FEBasisOperations()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3536f38c5667cfdac1718efdc70f162d">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>~LBFGSNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#adbf97527c3394b91e07ad0012376f4ab">dftfe::LBFGSNonLinearSolver</a></li>
+<li>~MemoryStorage()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a5a81d138956b331642b19958251138e2">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>~meshMovementClass()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a7b3820b3fbf12ddc1a497557c9a2a789">dftfe::meshMovementClass</a></li>
+<li>~MPIPatternP2P()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0cf00e673b5fa956e42fdcb52165404b">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>~MPIRequestersBase()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a181c8cb807d38305dafb0eeb3ef92308">dftfe::utils::mpi::MPIRequestersBase</a></li>
+<li>~MultiVector()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a87a40ed298ce1f602e794a4e64b20981">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>~nonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">dftfe::nonLinearSolver</a></li>
+<li>~nonlinearSolverProblem()&#160;:&#160;<a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">dftfe::nonlinearSolverProblem</a></li>
+<li>~operatorDFTClass()&#160;:&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a9eed6c9d44eacadf603bc9bb5bda6cc8">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>~OptimizedIndexSet()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a7131d9ad589b09d6429b530d8f037c35">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></li>
+<li>~ProcessGrid()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a89ae9102265a4950855f93db673fef17">dftfe::ProcessGrid</a></li>
+<li>~triangulationManager()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#aeeeb378e19dc801a35671951bbfb9a66">dftfe::triangulationManager</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_g.html b/functions_g.html
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@@ -0,0 +1,266 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_g" name="index_g"></a>- g -</h3><ul>
+<li>gatherLocallyOwnedEntriesSendBufferToTargetProcs()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#ae1c332046bba50331d950e87f0049248">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a></li>
+<li>gaussianConstantForce&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1960b6a1e3c485d25abe340c31989553">dftfe::dftParameters</a></li>
+<li>gaussianOrderForce&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6c5b28f50bf563cd4ef5197bda503d12">dftfe::dftParameters</a></li>
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+<li>getAtomIdBinIdMapLocalAllImages()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#adb96700444c2a24e822808bb890ff509">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
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+<li>getAtomIdToNonTrivialSphericalFnCellStartIndex()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a028998f189c8c3c59f80c7a310e9a27b">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
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+<li>getStoredAdaptiveBallRadius()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a597b20011ff3b55472cd08adbd275a4a">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getStress()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a89300d1cc577e78e381e29426a8e981f">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>getStressCorrection()&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a29557331a7c21cacc72363349568546f">dftfe::dispersionCorrection</a></li>
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+<li>getTolerance()&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#a86a71cd616e82b4fc4a010447ae4cb0b">dftfe::nonLinearSolver</a></li>
+<li>getTotalAtomInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a85225288ce9c0c27ece5ac9f9c936b88">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>getTotalAtomsAndNonLocalElementsInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a040a18a001d4feac841e90f110cac2fc">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
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+<li>getTotalNumberOfAtomsInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#aaad17813401b342aeed93c3007cc8691">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getTotalNumberOfRadialSphericalFunctions()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a31434cc00c7afe7807ae5ef1a17a5b1c">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getTotalNumberOfRadialSphericalFunctionsPerAtom()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a1eee13633a46976ea10cd0e442bb9c04">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getTotalNumberOfSphericalFunctionsForAtomId()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a414a78c70dc7a9aaddf68781e8f357b4">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>getTotalNumberOfSphericalFunctionsInCurrentProcessor()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ab6cb7ca667f673e5674b923cd9c355a9">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getTotalNumberOfSphericalFunctionsPerAtom()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a339257c42991553326de1a8b3b9f57cd">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getTotalSphericalFunctionIndexStart()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a08cf85e2c80b37bd7733822f96e8d518">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>getUnknownCountFlag()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a9a68cbbd70a82f45996f1467c9ed0208">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a956ddc51474b65d51e631e2acb355bf3">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a8199691b5b2cb164c078be900440a659">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a6fa4140e9abab6987bb0e377fbc74e78">dftfe::nudgedElasticBandClass</a></li>
+<li>getValenceElectronNumbers()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a73025873e24f3c62dc566dee33556d31">dftfe::dftfeWrapper</a></li>
+<li>getVselfFieldBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#acfcb9299ef59b63e4b3b350a30923e80">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getVselfFieldDerRBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a813f7b3e680b81d674c1454cf2d0fca0">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>getWavefunctionBasedFamilyType()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_manager.html#a2c87a6c0f6fc4b892814c422ecdfac4a">dftfe::excManager</a>, <a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a83fc31bce9a012e0466c8a282cbe7a1a">dftfe::excWavefunctionBaseClass</a></li>
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+<li>global_row()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab49c06fe686f8b2de01a1cec28a3afb2">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>globalCellId&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#aefd2a33e36f1bbc9c79fc4be89b8208a">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>globalHandlesFinalize()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a6edc85d8ba059cb72698758d952444c9">dftfe::dftfeWrapper</a></li>
+<li>globalHandlesInitialize()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#a2eb91eab3aca3e592ce3fb8e53d01ac0">dftfe::dftfeWrapper</a></li>
+<li>globalSize()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a89c298a1b9a03a6728f6fd26f25667d5">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>GlobalSizeTypeVector&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a1c1660c94f8520d19aa2d67ce0067ecb">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>globalToLocal()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a01ee60d4c7ba6011513140d34adc4e4b">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>GMRES&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2a803ab643d1056d42f27c626f15168337">dftfe::dealiiLinearSolver</a></li>
+<li>gradient()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#aeb71bf02a24e6b2e20de6bcf591ac0cf">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a4432b75f262f587ced47c2ec74289968">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a70c9164a5d245c869a6c5c337210b9e7">dftfe::nudgedElasticBandClass</a></li>
+<li>gradRhoRecvd&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ae9524c9a0f054549613223b4cdbc1e73">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>grid&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b6dd32bd3f44887d3833ee19fcc44bd">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>groupOffsets&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#af060f172599f57841611d1b188b910f4">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>gvec&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a1274745314b61692d261a17ca335e833">dftfe::dealiiLinearSolver</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<title>DFT-FE: Class Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tbody>
+</table>
+</div>
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_h" name="index_h"></a>- h -</h3><ul>
+<li>haPerBohrToeVPerAng&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ae6facb80fc18889cada2d2f0b548527d">dftfe::molecularDynamicsClass</a></li>
+<li>haToeV&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5">dftfe::molecularDynamicsClass</a></li>
+<li>haveAllIncomingMsgsReceived()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a9976370f3a761778aa4f93a219696ddb">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>haveAllLocalSendReceived()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#afe6d8fea4abc84150e1fbc00967d60bf">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>highestStateOfInterestForChebFiltering&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8edabe09740d03d7368e5a7731bc2539">dftfe::dftParameters</a></li>
+<li>hvec&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#acb4b656e30476b8c7d49347ceafbba60">dftfe::dealiiLinearSolver</a></li>
+<li>HX()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a8384aba434a02f5ad9f3214448ffb6eb">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a0ec07e3744bb2b31f0cbc40ba7338efa">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>HXCheby()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a1cc721aeeb002c69fa219fde4891e337">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a99ecf915c45c626b10cbc1d433fa0821">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>HXRR()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a206ad76824e002d9b62df28f4717c4bc">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
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+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="contents">
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+<title>DFT-FE: Class Members</title>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<li>local_dof_indicesImag&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a152778073e37c6ded6948149a2dd56c3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>local_dof_indicesReal&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2d5ef77490be916085f36fc10c1f36ab">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>local_el()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0b8c6ee8de8a5891548743f50325b48d">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>local_m()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a34aea7e92abd44b2a47142f2fa546671">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>local_n()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1022e93c172ae09f9f976f769435dc82">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>localGhostSize()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aad7f0c3a7d06dbe6e3f95b6803a2e370">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>locally_owned_dofs&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a183cb2f48d86dacf52f0ed138d9adf33">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locally_owned_dofsEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a21703693bb727fb5cc30d936686c286b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locally_relevant_dofs&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae43a01811776419d36056b4532045342">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locally_relevant_dofsEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae43955efb442c0e0402047876577cad7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locallyOwnedSize()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abda14af1c27877b59b8da19dd8236a7c">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>localOwnedSize()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a5a04593d736021b0e1b4f39f29faa13c">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>localProc_dof_indicesImag&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6d32d56a35a26d23b1c7af04f76cc174">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>localProc_dof_indicesReal&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad81ed2be9a6d53368eba41c3ca4767d9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>localSize()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a95ee5193650150d642b7f751ec71c134">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>localToGlobal()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0aae8dcbce38023d86848b2532fcdd61">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>locateAtomCoreNodes()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a111f62935e76686ae3ed8a73cacefb90">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locateAtomCoreNodesForce()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a62018391fc6cd3b2ea1c19b8d6b02e90">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locateAtomsInBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a872f830ddc0d284b8194ef221e8ec1f3">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>locatePeriodicPinnedNodes()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a20047365b4686ee2e01651418ce6176b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>lowerBoundKindex&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3b57f2cf872b0939f2614b830be83b6e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>lowrankApproxScfDielectricMatrixInv()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6380af9e40e56f2d4365e8aa208b0719">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>lowrankApproxScfDielectricMatrixInvSpinPolarized()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a34f2ada95a1c1a7a20b3a9d911366804">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_m" name="index_m"></a>- m -</h3><ul>
+<li>m()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a58e8a50bfee69f4bf767b41fd4621f52">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>mappedGroup&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a6e8f4bc5aafc5a0743f2bfffbee484ad">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupRecvd0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ae51d7383fdd64f35f7c1804d05d11a4b">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupRecvd1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a31ff35cc1724d819a43ccb33a0511f99">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupRecvd2&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ab7ac9004941a068371251cc4cb61d695">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupSend0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a4a6d28c8f74d8d4c50992389fc1d0450">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupSend1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a181c9a2b5802e17f43e106723dc4b812">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupSend2&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a70645e6919511fc3d2aaa15952e31b09">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mass&#160;:&#160;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html#abd2a9c35aecb4529a17db70da80daf3f">dftfe::pseudoUtils::Element</a>, <a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a161c2d6fee63f2bbe38eca17cc9f8daa">dftfe::pseudoUtils::PeriodicTable</a></li>
+<li>massVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0689af03d17d42c4a1b1e30a0902dfe2">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>massVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a60133f0eed7281470f267b18bf584696">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>matrix_free_data&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab1493ef3ad972c851654a8ef640c73f8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>matrixFreeData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af7bd51a3a6146ec5d94bf4de738ec6e8">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>MAX_ITER_REACHED&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">dftfe::nonLinearSolver</a></li>
+<li>maxCellUpdateStep&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6448c676ac51d1a8525f216d9ff9e76a">dftfe::dftParameters</a></li>
+<li>maximumNEBiteration&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a4804eeb599b316cc54ed5ddbd6d79168">dftfe::runParameters</a></li>
+<li>maxIonUpdateStep&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a645816312e33f264f3871741995ee87f">dftfe::dftParameters</a></li>
+<li>maxJacobianRatioFactorForMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a90c1b53f11be5b2e7382778a030d271b">dftfe::dftParameters</a></li>
+<li>maxLinearSolverIterations&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ada27a2576c3d82e1b00538821ef74203">dftfe::dftParameters</a></li>
+<li>maxLinearSolverIterationsHelmholtz&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af51b1073e94542b1c85231f384be6142">dftfe::dftParameters</a></li>
+<li>maxLineSearchIterCGPRP&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a731348021334d1c0b21f27343d3e0acd">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a498bb5e8bd62b10af0191d6b160f9a35">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1run_parameters.html#a1ee3061048f7f61d7bd499f68b48f7f6">dftfe::runParameters</a></li>
+<li>maxOptIter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0f3f1ee3a008530b268de7b0ac8d99c7">dftfe::dftParameters</a></li>
+<li>maxStaggeredCycles&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa94cca27de7a4ccfbc9630ecd5093b48">dftfe::dftParameters</a></li>
+<li>MaxWallTime&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a754eabf05f3b6b41ee234081e53e3f1c">dftfe::dftParameters</a></li>
+<li>mdNVE()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aba514f7d8f632ae1870d1f5de6ec5386">dftfe::molecularDynamicsClass</a></li>
+<li>mdNVTnosehoverchainsThermostat()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a35109ee98ca2960c784b13f56fa27bad">dftfe::molecularDynamicsClass</a></li>
+<li>mdNVTrescaleThermostat()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8b7eafdd02eb5c99fc4674bcb9ed8c1d">dftfe::molecularDynamicsClass</a></li>
+<li>mdNVTsvrThermostat()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a4a9b377819e099986c44bf04c0d468a6">dftfe::molecularDynamicsClass</a></li>
+<li>MDTrack&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac47f9ddfcb70b3a3ab7938d176473bb9">dftfe::dftParameters</a></li>
+<li>meanValueConstraintDistribute()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#a5bb985e12bbb1a453d10590799aa97e6">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>meanValueConstraintDistributeSlaveToMaster()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#a35336e7f3879e35944e15d1b87908fb2">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>meanValueConstraintSetZero()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#a38551ba64c40ea985b96df83ceb0a676">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>memOptMode&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad272e2d7f0df3103096ef39612ad8c6e">dftfe::dftParameters</a></li>
+<li>MemoryStorage()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a816f1f06c424a9ec07b0eab4d265cad5">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>meshAdaption&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6b8cc0d451f3844f704e008f74ed93fb">dftfe::dftParameters</a></li>
+<li>meshMovementAffineTransform()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#aa82504dd00a1727527eb8487bee90d70">dftfe::meshMovementAffineTransform</a></li>
+<li>meshMovementClass()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a11a93ca35ca3de8b60db373cf0cf2501">dftfe::meshMovementClass</a></li>
+<li>meshMovementGaussianClass()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#ad87c0589fd2775b847d33f97bdb65914">dftfe::meshMovementGaussianClass</a></li>
+<li>meshSizeInnerBall&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a597581e8dac9ea69f7a5ddbc9deaf476">dftfe::dftParameters</a></li>
+<li>meshSizeOuterBall&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af87a79e095a9b0cd8f3c0b25e1e9310c">dftfe::dftParameters</a></li>
+<li>meshSizeOuterDomain&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af85678dbe1ce046b64a1a1e6a396d680">dftfe::dftParameters</a></li>
+<li>methodSubTypeLRD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad19e5331e64d5974bc64a6d87b1e600a">dftfe::dftParameters</a></li>
+<li>mixingHistory&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5f543eaa5970df1aba338d3e63f80e45">dftfe::dftParameters</a></li>
+<li>mixingMethod&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5fc3e15c8d7ddfe0ec93d4f9fee1cb74">dftfe::dftParameters</a></li>
+<li>mixingParameter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4ac992289a85a2b0c78d77940f29ca62">dftfe::dftParameters</a></li>
+<li>MixingScheme()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#aea80fc781ba944e73a4be8c36f8ee55b">dftfe::MixingScheme</a></li>
+<li>mixVariable()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a2cd7a278514a64b881634eb39132d13c">dftfe::MixingScheme</a></li>
+<li>mmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab9cde52bed9faa050dce904c96eebce0">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>modelXCInputFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a400c36031e1513af91d2673da5b4e48a">dftfe::dftParameters</a></li>
+<li>molecularDynamicsClass()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#accaf2f7c9ba1ee6c5155a8dd3088533c">dftfe::molecularDynamicsClass</a></li>
+<li>movedMeshCheck()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a3f6575159e4616a7cc1c9bfaf14d521d">dftfe::meshMovementClass</a></li>
+<li>moveMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#af5389b0b653a2aa2204f32129f8b9bde">dftfe::meshMovementAffineTransform</a>, <a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#a01f8043c0910aa892d4c003fea0b1fd8">dftfe::meshMovementGaussianClass</a></li>
+<li>moveMeshToAtoms()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#adc7fd80efeaa869d464a2c5d2705b130">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>moveMeshTwoLevelElectro()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#a2457759f5a0c300cc4b25e025e2dc032">dftfe::meshMovementGaussianClass</a></li>
+<li>moveMeshTwoStep()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html#a10a91c70be4057aeaf005574b273daaa">dftfe::meshMovementGaussianClass</a></li>
+<li>moveSubdividedMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a46ffb5b9220045f23513f1ef7d4e7d98">dftfe::meshMovementClass</a></li>
+<li>mpi_communicator&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aedb63f983848dd29a876511efbfb6eaf">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a96944d9e79bf6ccf38e86b6da366e190">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#a930436ff320469e4f231f2a988e8b691">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_class.html#a166aa5ba1e66fa8980c615bd4574c459">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1energy_calculator.html#a9f3a459deb097a947ab704d1557c43c5">dftfe::energyCalculator</a>, <a class="el" href="classdftfe_1_1force_class.html#a6843685a409b73da7bf97d87b687d40a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#ae7348b709510b4070a5dbbded9c55ee3">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a62e16b8abf4499926af3b71ef686a3b3">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a05a9507e00859c1865fddf4468bb55d4">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afffe0fc3ebaaabbdce739cf5efb17246">dftfe::LBFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1mesh_movement_class.html#a0138597e94e587818185cb216a152f61">dftfe::meshMovementClass</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a24e1fc185ed789c3dc45ab2fbf500d52">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_process_grid.html#a2aebe1774b1c600153ad689f0af7f23d">dftfe::ProcessGrid</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#aaa6d79b71219ac3a3d8681ec616396fb">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#ac7a0f860d42e7828312e2511785deb69">dftfe::triangulationManager</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#ae472e9ef7d89e4d634944a1e77905b07">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>mpi_communicator_domain&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a5772fac7a8f42323194c22408e0d65ef">dftfe::dispersionCorrection</a></li>
+<li>mpi_communicator_global&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a327788ff8d9d1f38d0a0f4f7ddc8fe78">dftfe::dispersionCorrection</a></li>
+<li>mpi_communicator_inactive_with_root&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#ac5e5714b57352fd0f5e03b0b10076c4f">dftfe::ProcessGrid</a></li>
+<li>mpi_offsets0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ac40154f02e5751d14f9cbd72c510b19e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpi_offsets1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a34ae8add8583a57b9019fd5c46f1b452">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpi_process_is_active&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a774db762c206f5586db85011e9832826">dftfe::ProcessGrid</a></li>
+<li>mpi_scatter_offset&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a4c2c5835debfa6aa3ff5a3768d0ad556">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpi_scatterGrad_offset&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#af2ef6dbf70bb8373b6e6dffdacbeec2b">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpiAllReduceMessageBlockSizeMB&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8ddf2f86639ef7ae8e0398172d8d1675">dftfe::dftParameters</a></li>
+<li>mpiCommunicator()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#ab4d284d924bc3917ea71f52e40d8d44e">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>MPICommunicatorP2P()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#adc62184cc187b4167239df3feee5dc6f">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>mpiGrad_offsets1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a6be55f547bbf5354210a1921ec9d985e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpiPatternP2P&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a50c1c1003522041ecbddd4ee2655b0f5">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>MPIPatternP2P()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0a8db9b51b0fd6fa4170e4b0a2aa24e1">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>MPIRequestersNBX()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#a3c226ee125cca7b99659fea6fe44876b">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>mTmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a707a28c545abba69394929b0ff934fdd">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>mult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a245caef57db69751ecdebc120ff4b456">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>multipoleBoundaryConditions&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a198af6aea40456d3e2eb62245cfa91af">dftfe::dftParameters</a></li>
+<li>MultiVector()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9df1033e595ed9efe7ff76c17b486565">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>mutex&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a69ba2bb657ecfddf57a777ef0b15ccab">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+</ul>
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+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_n" name="index_n"></a>- n -</h3><ul>
+<li>n()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a41c494fd3964387d621a45c8f25e664d">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>n_columns&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63d09a13a0bedeeb0e38abc743584d2c">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>n_local_columns&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6d39f988166252b4f4a3347ea9bb97e6">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>n_local_rows&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac2cb492c0c59c42dcc736ed44e51bd19">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>n_mpi_processes&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a734b7f3dca0af43a51171dde38813feb">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#a4f7f3676b226e67a1b7366159d92c2f0">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_class.html#a5d9ce6c007ae91bb3b4426e8afba0b13">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1force_class.html#a565498c6cbf8c046c8864861c197f43e">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#afc0ae256aafc7e1efb012aa73e968e1a">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#abe281983d56f026ded3c833bfc9c3e9a">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a7f72144d70661f9a7614da1c377a3c74">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3ad8757d449d4f674f9816d0b8b114ad">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a8c1d87f1b68f2837dcbc6dcf2093de30">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_process_grid.html#a33e5699c2cca8bb64d417b4960f6c2e4">dftfe::ProcessGrid</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a1305e069102045fb4decf3a36f96b638">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#abe2ac751c2ed525e55e34fce1d071f3b">dftfe::triangulationManager</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#aae13fb031774ac9e602fbce9dd77e2e9">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>n_process_columns&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a2352a26d9d63e3e045c8706a6a7bcf3d">dftfe::ProcessGrid</a></li>
+<li>n_process_rows&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a49e1e092e3ebd0c81c65eb6c9c09ebd7">dftfe::ProcessGrid</a></li>
+<li>n_refinement_steps&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a043778f9c1b5ab2eaa6ef4004555ecb7">dftfe::dftParameters</a></li>
+<li>n_rows&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a45b24efb278a43b1696a379a2b332bab">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>natoms&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ab7158d579cdec773142127159d4f13d8">dftfe::dftParameters</a></li>
+<li>natomTypes&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a413ac553c42abd627c6895f0a49e653f">dftfe::dftParameters</a></li>
+<li>nbandGrps&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a2b05448b25c6d87e843055fcd52a3461">dftfe::dftParameters</a></li>
+<li>nCells()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a8038aba6dff161be6faa2dffe0cd7aed">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>nDofsPerCell()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abf087d5350a4a461df31596570eeb529">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>netCharge&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a62300c42fd9740014b1197e8646a9036">dftfe::dftParameters</a></li>
+<li>nGlobalIndices()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a82b80390d551c7cb29d42206f08cc044">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>nkx&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac0d1ad2326dc4132990b67ae301f89a4">dftfe::dftParameters</a></li>
+<li>nky&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a582c49281298861ffcbf56d5e4b4e6a3">dftfe::dftParameters</a></li>
+<li>nkz&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5f46e5ac67aa1a305c65811b52ea737f">dftfe::dftParameters</a></li>
+<li>nmpiProcesses()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#aa2f96b19290ef765ff84ca46ef0a23f1">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>nonLinearCoreCorrection&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8c4279efe140a446c0c3043f20f395d2">dftfe::dftParameters</a></li>
+<li>nonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">dftfe::nonLinearSolver</a></li>
+<li>nonlinearSolverProblem()&#160;:&#160;<a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">dftfe::nonlinearSolverProblem</a></li>
+<li>nonSelfConsistentForce&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a287ea09bc4cf525d3de1d2ad5cf5d5d3">dftfe::dftParameters</a></li>
+<li>noRemeshRhoDataInit()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8700a1fe1f162afd6f700665e2e6db01">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>normalizeAtomicRhoQuadValues()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a7c4b33d6f4abd6d43d60d64e0f58970d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>normalizeRhoInQuadValues()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a780c37bcf31872e66eaed0c483cbc7b4">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>normalizeRhoOutQuadValues()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#adc0168fbf67ed4d6548d763260237372">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>NoseHoverChains()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ada336d8717658e87d6b7436443b9b252">dftfe::molecularDynamicsClass</a></li>
+<li>NoseHoverExtendedLagrangian()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8c5b0138a53a601f7e7e9c8998c7668d">dftfe::molecularDynamicsClass</a></li>
+<li>nOwnedDofs()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#affa4970ca92f2e17df8666042aac7b8a">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>npool&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a29bf831f7e14f799077431ce4a759e7d">dftfe::dftParameters</a></li>
+<li>nQuadsPerCell()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a11e568f61bd04e68e6cc855ca9f446cd">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>nRelaventDofs()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aa3a9e40ced6c16218300fd906d89bf6c">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>nscf()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6154e277f8cd6b1fb06f0c7efde6a9cf">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>nudgedElasticBandClass()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a7d68888d8bc88ed6efdd698683c92b34">dftfe::nudgedElasticBandClass</a></li>
+<li>numberEigenValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6425e76c6b0e545e8bf57e8a31440f0e">dftfe::dftParameters</a></li>
+<li>numberOfImages&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a7d32818828532bb9bdf809cd2a58a9e8">dftfe::runParameters</a></li>
+<li>numberStepsBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a05c417dbf391c3b4c5bccf7f40a3bdd5">dftfe::dftParameters</a></li>
+<li>numberWaveFunctionsForEstimate&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ae5083a2788335f4c48f4bc09a8bbacf9">dftfe::dftParameters</a></li>
+<li>numCoreWfcRR&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0ce81552be8483b510660ee587031991">dftfe::dftParameters</a></li>
+<li>numCoreWfcXtHX&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af66c14504fbf271cc6f1a63ed1f4d84f">dftfe::dftParameters</a></li>
+<li>numElectrons&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#af71ecf376d25fdb65bfa47b974b70426">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>numElectronsDown&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad647b65f778c1ae924ba84eba0aa512b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>numElectronsUp&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac46a30a04f7a7056b3b7227367d9d0fb">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>numLevels&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aae70859e90cbbab668fdba9207ced669">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dft_parameters.html#a52b4e2872fb286473ac4aac2c2bfbdbb">dftfe::dftParameters</a></li>
+<li>numPass&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0412a932e3e3cb5c96df987d6373aee0">dftfe::dftParameters</a></li>
+<li>numSCFIterations&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ab1ea947fa06a01a3a2a0823c02393523">dftfe::dftParameters</a></li>
+<li>numSymm&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ae61cbeff4f8597b5a4ba8b163c44256a">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>numSymmUnderGroup&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a415d0dafdf0a0c9f4ce99b79c2064aa8">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>numVectors()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#af0e04101e332772819e1860193c549f6">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/functions_o.html b/functions_o.html
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+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_o" name="index_o"></a>- o -</h3><ul>
+<li>offsetFlagX&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a3819cddd01c3064106f811c13cecd2c6">dftfe::dftParameters</a></li>
+<li>offsetFlagY&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac2ab80f8fb177194a6ca51d04b856fb7">dftfe::dftParameters</a></li>
+<li>offsetFlagZ&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad91eb278f205313b5b3918cef6531703">dftfe::dftParameters</a></li>
+<li>oncvClass()&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a3c6f58b62a3100ebd6e3e0978f5bf2df">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>operator!=()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#ab505308c2a47b84efddc2298f5d0b141">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#ab434f839021844216ceaa1bce2d84bf4">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#aa4252fce0d7ccd44f2220aef7a217521">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>operator=()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#add96302dfff873a70466a452066fbad1">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac4e3dd36624251164ff929fe6e67a71b">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>operator==()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a53dfa9d6fd66e0ca486d2d7158ccc2ef">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></li>
+<li>operator[]()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a67dd18067d1916d6cbb2f43e188854e8">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>optimizationMode&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad67a16954e339f095f4ed40433a6b4d7">dftfe::dftParameters</a></li>
+<li>optimizationSolver&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a48f7a2b6445cb1f82a40c7ce86b9a28a">dftfe::runParameters</a></li>
+<li>OptimizedIndexSet()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#ae1cdc43da5fc7bfc110dde70d2833d53">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></li>
+<li>optimizermaxIonUpdateStep&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#afacaaa04872f004f99a13f2b772aabcc">dftfe::runParameters</a></li>
+<li>orthogType&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a10fe92305b1d87156a56e2304b895e81">dftfe::dftParameters</a></li>
+<li>outerAtomBallRadius&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a84bc480b8838d8570cc6d96cba28c3e2">dftfe::dftParameters</a></li>
+<li>outerValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac735e02b3795d32f1eace4ed332dff19">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>outputDensity()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a322b869a95fb23bac01545b9674e6231">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>outputWfc()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa98dec6aabc64f3712e1b95efe685928">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>overlapComputeCommunCheby&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a63b367f44db2c5ea013f5305b399528a">dftfe::dftParameters</a></li>
+<li>overlapComputeCommunOrthoRR&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#afdd820ba75e3ca5eedb81e566c389175">dftfe::dftParameters</a></li>
+<li>ownerProcGlobal&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ab43f2d1d1e5e559c30e345ce42c8d2f2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/functions_p.html b/functions_p.html
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+  $(function() { init_search(); });
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+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
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+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_p" name="index_p"></a>- p -</h3><ul>
+<li>parse_parameters()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad2c123d6b835c6f891773455f2e58890">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1run_parameters.html#a2e398eed3eafd1748e44dcc9b73c74e9">dftfe::runParameters</a></li>
+<li>pathThreshold&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#ad08be79f22a7dfec817bb56ec7b6b849">dftfe::runParameters</a></li>
+<li>pcout&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab6dc947a12a94a21ea520f416843abe9">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a06c53bd709044e5e36745ead8eb2cf6d">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9c4c297c5a84d7b5b0a152213b1bd601">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aafde4dcf28e61ef1330dd1f7d5b1fc36">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#a05213637c64633bcfca2964b84666140">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_class.html#a8c2ca368f54fbdbcfe16fcf2ab02d0c5">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1energy_calculator.html#a5e844a8417fc8d2af6b8a5df62db1fed">dftfe::energyCalculator</a>, <a class="el" href="classdftfe_1_1force_class.html#a433105e9cc48e25f507e684efd50bdcb">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1geometry_optimization_class.html#aca62620fb0d7e56e382c60b2c946cfd1">dftfe::geometryOptimizationClass</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#a9979567120cc38ffe6732b36c7826a09">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a7da83cd686146cc98a9ee22981336de8">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a1eeb9797f3c816982a449b923757bfe9">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a95ddca1afae44b222b488ca804b27e61">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a434fe3f057b9589cb5b2fb5387e877b1">dftfe::LBFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1mesh_movement_class.html#a40e9d0087d0e8cf67c6d792c7677f31c">dftfe::meshMovementClass</a>, <a class="el" href="classdftfe_1_1_mixing_scheme.html#a6d87d9658386c8bafcc0558218abcc37">dftfe::MixingScheme</a>, <a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a0ef6927dd007a4311fc95889b63b9c43">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a3878589f97e41ed2ad8bb2a694038875">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1oncv_class.html#aba0940f60ee3c9e7edcd107c81ead622">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a7251bebe2be06bbe022100b30d4cc191">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a55cff1c962e2802258c04a21373e07f8">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#a72776d0b60f11e1bf59380c58f13899a">dftfe::triangulationManager</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#a919a4af250666aa72f596e03aaebf193">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>PeriodicTable()&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a36d2c3f1a82480a1508892e68836246f">dftfe::pseudoUtils::PeriodicTable</a></li>
+<li>periodicX&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a133388b8aba995f0e6c02d2fa5532ab8">dftfe::dftParameters</a></li>
+<li>periodicY&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a2c140828677fda45b0b7f5d5fc084279">dftfe::dftParameters</a></li>
+<li>periodicZ&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aac98da4a3110ae8cb5d1d1db258f0764">dftfe::dftParameters</a></li>
+<li>pinnedNodeForPBC&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9423331ee0aebf60200c0c4225075535">dftfe::dftParameters</a></li>
+<li>pointer&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad353c903ffc473ca6c9bac280ded910d">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a922fa608ce2a2e4b1e2e91616d3f09f0">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>poissonGPU&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a881c0723e5092869f59c9c2285a3e799">dftfe::dftParameters</a></li>
+<li>poissonSolverProblem()&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#ad04efb96d4e69c663f8a13605a80ea5f">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>Pool()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_pool.html#ab25f9a7e1ce0aa8ca1a13601af0c5c16">dftfe::dftUtils::Pool</a></li>
+<li>popOldHistory()&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a366b186ea5c549d5b7fa8b8f8d03a942">dftfe::MixingScheme</a></li>
+<li>precondition()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#ac89fb1efead7b14abc19cc67e5a719df">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a16e8a34fdb36346a775a400e8dc9909a">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#ab69b0c16859fddb24baafb6c514a2612">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a3c0151986f8e1654aac12331dd96afd9">dftfe::nudgedElasticBandClass</a></li>
+<li>precondition_Jacobi()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2541479df511b5944bc50bdc84220af1">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a6fa5d47c3621b14a018c889ed585e2ff">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#afe95860f258b4ed2a56dedb3fc1ecd61">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>print_parameters()&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a9cb638fb2ddc454b9719df55156de137">dftfe::runParameters</a></li>
+<li>printAtomsForces()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#afe454b4a084001b8f063505a701c5f75">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>printStress()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a52cd02f7190c7df0a35accb7f5563b75">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>prm&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a00b6289661bf222c616e2632157a6276">dftfe::runParameters</a></li>
+<li>probeAndReceiveIncomingMsg()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#acfdf3a750a9e5d713eab717ad2247377">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>ProcessGrid()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#ad69936ac27b59ff0da6e79ab82b8458d">dftfe::ProcessGrid</a></li>
+<li>processGridELPASetup()&#160;:&#160;<a class="el" href="classdftfe_1_1elpa_scala_manager.html#a8e659cb2f7aab167c168269aadd9c25c">dftfe::elpaScalaManager</a></li>
+<li>projectPreviousGroundStateRho()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa1d8f721637c84e6676435baedf97b51">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>property&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>pseudoPotentialFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1f64a5581f6d416bfeb10c0c21b8cb44">dftfe::dftParameters</a></li>
+<li>pseudoTestsFlag&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0ca8da48b8bdd3ae7658d405acc14f49">dftfe::dftParameters</a></li>
+<li>pspCutoffImageCharges&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a592ceb4c131074c5c053e96b5c942f97">dftfe::dftParameters</a></li>
+<li>ptable&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a26c6e2598bece56f45cfc79a4e5a279d">dftfe::pseudoUtils::PeriodicTable</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tbody>
+</table>
+</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_q" name="index_q"></a>- q -</h3><ul>
+<li>QuadDataCompositeWrite()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a706fe0ad27eec6e077ce483cf8b9f40b">dftfe::dftUtils::QuadDataCompositeWrite</a></li>
+<li>quadPoints()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a0835948b8ed283252d137bea307ca3e0">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
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+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
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+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_r" name="index_r"></a>- r -</h3><ul>
+<li>radiusAtomBall&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a61aeeaf83366820db300f6ba0e6b4a1b">dftfe::dftParameters</a></li>
+<li>radValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aea2892e87aee873c511a8b20e573644a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>readkPointData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8596fcae2fb3a3d83e78fdc308f2e204">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>readPSI()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6c33260b6f302f475d5c6db342434ca3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>readPSIRadialValues()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4acf0e880792b3652ce955762ad9d733">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>readWfcForPdosPspFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4b82897e3c35617887a47d22becd7f98">dftfe::dftParameters</a></li>
+<li>recomputeKPointCoordinates()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa44c7e39b2f8892809421fec346eb1ef">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recv_buf_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a52c783f143e964c4d720a485a252a04d">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recv_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a326bbe30b56f3bfeb906d837523a737d">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recv_size0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a919a6f64aa29b24b66fd94ce924f56f9">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recv_size1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#af7f98af34dd8c2bbc2809fdbfe29add6">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvdData0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ae46fe44eaf2ff6bcb5ef9d8b5378d34f">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvdData1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a22a15085d2893da7151ed2ec4740021e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvdData2&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a0fe8790a704e53aa67fa857da93b55b2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvdData3&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a2819e3c472ea569cac3cb56f898947cd">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvGrad_size1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a7c55f29c431dfc2b38a50fbcc97bb4b7">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>reference&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeea85bae38644c63b80fb6ba6d695a5f">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a2f15bec864198b311348b924d8e81eb9">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
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+<li>refineSerialMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a48ab7214b9743b44274cafc2040d20ba">dftfe::triangulationManager</a></li>
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+<li>reinitNumberWavefunctions()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9188e221451eac13c160b1c51daf5bc9">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#abd939e3a66659160b7905cbfa6bc9054">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>reinitSpectrumBounds()&#160;:&#160;<a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a34cc1a9a57e84e79e392841219886fff">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></li>
+<li>reproducible_output&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a513bf52c61ae46bd22ae9b4472dc09f4">dftfe::dftParameters</a></li>
+<li>RescaleVelocities()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a9f064dae8f3c00a23ba58b69c88609cd">dftfe::molecularDynamicsClass</a></li>
+<li>resetExtPotHamFlag()&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#afdbddb11a3ace28ad6952fad4079e0e4">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>resetMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a8d10e3842e326bd523d3d9401038ce32">dftfe::triangulationManager</a></li>
+<li>resetRhoNodalIn()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#afb55667a7521ffe8a6b6aebce139ebc3">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#ac26846b6572f55561d77c40012d1c190">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>resetRhoNodalSplitIn()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a62350a0841630fdbebac2931d15439da">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a53e2f7fa31f3e73abb7363f956940630">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>resize()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a444af8c7c6a92f83b0db6422075ac9b8">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>resizeTempStorage()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a486122211d001f6d82c77176540784f6">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>restaFermiWavevector&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aaac8ec0693f2589d2ac09c5833f1545f">dftfe::dftParameters</a></li>
+<li>RESTART&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">dftfe::nonLinearSolver</a></li>
+<li>restart&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a38dfa64b3247e99c00b27913fcbea56b">dftfe::runParameters</a></li>
+<li>restartFilesPath&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a4c21c57289a6a9ef4081ffe67e2e54f8">dftfe::runParameters</a></li>
+<li>restartFolder&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a718dcc9b1c7852e42a4208720b7882a7">dftfe::dftParameters</a></li>
+<li>restartSpinFromNoSpin&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a332d14ebec3bf0c268cad02086407627">dftfe::dftParameters</a></li>
+<li>restaScreeningLength&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa3be2853a108846598e897e7a07dbe42">dftfe::dftParameters</a></li>
+<li>restrictToOnePass&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad5c5310cc43c2b02b00875f54bc95a46">dftfe::dftParameters</a></li>
+<li>ReturnNormedVector()&#160;:&#160;<a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#af06d3ee71b8a7e14e22ad540b6bf0950">dftfe::nudgedElasticBandClass</a></li>
+<li>ReturnValueType&#160;:&#160;<a class="el" href="classdftfe_1_1eigen_solver_class.html#a9c442ebbb90a179cba7e4889d7fdd700">dftfe::eigenSolverClass</a>, <a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">dftfe::nonLinearSolver</a></li>
+<li>reuseDensityGeoOpt&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a49a2478c31af6ed725e925ef5f83037b">dftfe::dftParameters</a></li>
+<li>reuseLanczosUpperBoundFromFirstCall&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a3d580e11010c8b30bf2a97b9b237af63">dftfe::dftParameters</a></li>
+<li>reuseWfcGeoOpt&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9419961b863a64dcfdc2ca48791a8499">dftfe::dftParameters</a></li>
+<li>rhofieldInnerProduct()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a018c5f6c8e157fb0514bc4fe164fd718">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>rhofieldl2Norm()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a5fea4f6d292db28e63027eae61039503">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>rhoRecvd&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#af00dcd10a171d869b4131e4317806e0e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>row_block_size&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac49f03ec236b08f7670343cf072f912d">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>run()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a6a270166bb2f8dabcefa1cb7fabe58f9">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a4e674d1a1b488744ce10ba62e34d3dde">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dftfe_wrapper.html#a2d719af7bc23d4e4f471f9844f65074b">dftfe::dftfeWrapper</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#a535b250bcee9c5f61a778238bd8a520a">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a75dbb301294056cd8e231513ffdb3984">dftfe::geoOptIon</a></li>
+<li>runMD()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ad50b54b4bc6f8afc490783ca7e92ad44">dftfe::molecularDynamicsClass</a></li>
+<li>runOpt()&#160;:&#160;<a class="el" href="classdftfe_1_1geometry_optimization_class.html#a654861464517f6da7cb0be690bf1d2a7">dftfe::geometryOptimizationClass</a></li>
+<li>runParameters()&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#ace05f085e50a0485502d8103cf6aa060">dftfe::runParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Related Symbols</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
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+<script type="text/javascript" src="menudata.js"></script>
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all related symbols with links to the classes they belong to:</div><ul>
+<li>dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a1d36a89b82e9854f2cc09882b337012b">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a1d36a89b82e9854f2cc09882b337012b">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>dftfe::ScaLAPACKMatrix&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a1091e8c7fbacd2a5c44a470826d17f83">dftfe::ProcessGrid</a></li>
+<li>forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab89cd27acacc873f839fdb1bef63a322">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab86ed7b4ddca96789d09f5a3d7e82bd8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_s.html b/functions_s.html
new file mode 100644
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--- /dev/null
+++ b/functions_s.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_s" name="index_s"></a>- s -</h3><ul>
+<li>sadd()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aec239aa3014c3d36113e399632af8d13">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>save()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6d8501e5df74bcb6c921272fcb3b1936">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a189f6b2553901b5c64160b0b7be40f9a">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#a889f90082046defab1e68c1ff044c5ce">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#afd5d287723853e77bf8411904cecd8da">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a35ce4645d180db0f1df68f38b8656bae">dftfe::LBFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1non_linear_solver.html#aa81440478681e39d87f3665e4a62b7c6">dftfe::nonLinearSolver</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#aef5a7d70f38f60fc254553b3cf42c12d">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#af51109e0dd719061f6032f308045e17e">dftfe::nudgedElasticBandClass</a></li>
+<li>saveRhoData&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a23a0e981382ae02fbc3d9290fe5bde9f">dftfe::dftParameters</a></li>
+<li>saveSupportTriangulations()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a5403284760785c6ce4c9ea9a92c7d296">dftfe::triangulationManager</a></li>
+<li>saveTriaInfoAndRhoNodalData()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a1c12b12cc1ed6b7b3ff78cdadef22130">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>saveTriangulationsSolutionVectors()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a40210727e959e453c3f51950816a4a27">dftfe::triangulationManager</a></li>
+<li>scalapackBlockSize&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1d568905b0fb58c9d29b92a2ebb0d8e9">dftfe::dftParameters</a></li>
+<li>ScaLAPACKMatrix()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a877a61dc7a8aa371b9f7655268cf4cd3">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scalapackParalProcs&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a69e15d4de72201067bd32709068c1aba">dftfe::dftParameters</a></li>
+<li>scale()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a38f37020fabce832e4420917297a8c13">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>scale_columns()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aab1e407c313486935ec3721ab3a964f8">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scale_columns_realfactors()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8bc3849a2ce63c21eff33ed6c31ce0b3">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scale_rows()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af2a0e3fdc8f1fd82872b936b8f411512">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scale_rows_realfactors()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a9281a7b0cfbe3a779e09aa5312229488">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>scaleAndAdd()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a9ce3abbe60bf23a9fc6007bed302251b">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>scaleHessian()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0ee49a85038fccb65c54130e438e41e9">dftfe::BFGSNonLinearSolver</a></li>
+<li>scalePreconditioner()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#aa2573093fc0b5b767e2163821b9fa76f">dftfe::LBFGSNonLinearSolver</a></li>
+<li>scfConverged&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac440fcec5889fbe97a2b7e9e4a823986">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>scratchMultiVectors&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aec528cf08aacb3ab02fb11a13968dbce">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>selectedDofsHanging&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4cfdaee6d74f12a7c401efdd99e46680">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>selfConsistentSolverTolerance&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8d70f5af96eea70b8559b10833efeac0">dftfe::dftParameters</a></li>
+<li>send_buf_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a7f5ab4c05dd25bf1b576bb30a626fc42">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>send_scatter_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#aa9fb3877dbb6912aecb8abf37b1f9ff5">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>send_scatterGrad_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a22639f9e288ab00c01e5bb4360368352">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>send_to_inactive()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a525019deaeb398b8b9e954bad8a6eae6">dftfe::ProcessGrid</a></li>
+<li>set()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#abc1f4594ddf0955da8e160b054e44a38">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#af80af253ca8d462a2cb4ebbf8ebb9f67">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a5d9444743904b5a324352e68de6c98b4">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a62c297ceaf7e870e89559802abdd8580">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html#ad5d17986a3964b33f5aa37d15e4ccce7">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html#aff907288187735001abc95b677255651">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></li>
+<li>set_property()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5c7da23c4243e9ace668a66239039bed">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>set_zero()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#a857dd4a4d359b78e4a9ad64443bfa024">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>setAutoParameters()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4eb986c625ed4f9d706634d028ae4812">dftfe::dftParameters</a></li>
+<li>setCommunicationPrecision()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a24faaf13496ca9aafbf73796d29e6a9b">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a3c90763aa8e044d4daa30aaa256e4502">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>setImageCoordinates()&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ae522ff49322e46da45bf6b1c967d7829">dftfe::AtomCenteredSphericalFunctionContainer</a>, <a class="el" href="classdftfe_1_1oncv_class.html#a614b124743e0d485d7d64b878e426a1e">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>setValue()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a00bc8e3854065e263e3a6551310088fc">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac04a60dba8d4cda976bcad4c1af8c4d5">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>shapeFunctionBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4c39e8dc65470249cc63a83053443859">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>shapeFunctionData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af1c510984eb0b62540b6a3fd321babe5">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>shapeFunctionGradientBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#af6e5362d54d03bd387b8cb12447b851e">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>shapeFunctionGradientData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a6d30e6517f8eb90d6ba6c4ff19b5932f">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>signalLocalSendCompletion()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#ae6eb820306e12ee181fed52c1436acf7">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>singlePrecLRD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a3bbb1aa3d2d952a4ef0b04dcd010fbfd">dftfe::dftParameters</a></li>
+<li>size()&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#ab2f86bd20cdb8d62c3d90555d274aafc">dftfe::pseudoUtils::PeriodicTable</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a8eb4504f8bee0b28881f0d65604f9f7e">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>size_type&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a4caf4c02adc2c4ab39026a39be6b243a">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>SizeTypeVector&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a249679d90cda79b3c0512032704dfef0">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a99e21c46f9ab35c86231b4ec5737fc65">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a></li>
+<li>smearedNuclearCharges&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a24a908b53cd2c5c793bafeafad111060">dftfe::dftParameters</a></li>
+<li>solution()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a0b63235c81c90ac29c3cf07ff5b496d7">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a513ee21951cdd9114752f43e6b045010">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a0980b28edb852b0b34a31d55c060b896">dftfe::nudgedElasticBandClass</a></li>
+<li>solve()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a4834be342d730c5536c1c60c4b457bf4">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a978ed675629e3570f2e6702a5d9bfcef">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a09742c63c594a478ccaddc4412e7734a">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#afeb3a3fd987a6c8dbfd070511edc11a5">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_base.html#abd320fa08778b4b1bc46e837b5f1ccbb">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a44c4ac530ac581a68d4aebba4dfefc4b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1eigen_solver_class.html#acca612f89cfdedc15809d8e496592b9a">dftfe::eigenSolverClass</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afad3f1e3e7313d118fc1d2a124b2e10f">dftfe::LBFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1linear_solver.html#a1408df7f509ce8bdd7dad94ff19b6050">dftfe::linearSolver</a>, <a class="el" href="classdftfe_1_1non_linear_solver.html#a2e2d921bc700a699ba30165cf78d212a">dftfe::nonLinearSolver</a></li>
+<li>solveNoSCF()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6bdb1e539086424659b69727b89d1a19">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>solverMode&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a91f881759a11ff4b08d2c9bc4ef41102">dftfe::dftParameters</a></li>
+<li>solvermode&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a26aaba1ee86e0b57a17822d21183f2b0">dftfe::runParameters</a></li>
+<li>solverType&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a34362ec759485d82dd86681c37130bc2">dftfe::dealiiLinearSolver</a></li>
+<li>solveVselfInBins()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a59cb9728687be03b06be69786ef5ec64">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>solveVselfInBinsPerturbedDomain()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ac07ffae341183478cedc5d94dd007720">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>spectrumSplitStartingScfIter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa590e5f13af6576a1dd8324bf12233f5">dftfe::dftParameters</a></li>
+<li>spinMixingEnhancementFactor&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a60ed5604832e2f14e17b65b9c26e501d">dftfe::dftParameters</a></li>
+<li>spinPolarized&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6cb31b5acd2a52f5445850d0bfb4fa7f">dftfe::dftParameters</a></li>
+<li>sqrtMassVector()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a7aaf5c5d938594f16b9d59cc2ac4cd98">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>sqrtMassVectorBasisData()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ae1f68723dc3a7c14b7dac7f97be56eee">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>start_magnetization&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a50bdd409e495e8e88d03eea25a24f1ca">dftfe::dftParameters</a></li>
+<li>startingNormLRDLargeDamping&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#afa14d903aa8597cc3c37682db1d2703b">dftfe::dftParameters</a></li>
+<li>startingTempBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0efb0fc7288c93d2ec21257eedaebe09">dftfe::dftParameters</a></li>
+<li>startingWFCType&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a7f3eb4176f12016b5b03f9e10da961ac">dftfe::dftParameters</a></li>
+<li>startLocalSend()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#aaa5098493d6e441db02af3e9c3e58315">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>state&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a92f0c297eb4bf18aabc413b2b698c5af">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>Storage&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ae010c684c6667ef6ffa3db74b6413fef">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>stressEnlElementalContribution()&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a72c6d9d107c5def20b29a335f2376456">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>stressRelaxTol&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a21f6d95865a474ee1877d0ffe6bb5607">dftfe::dftParameters</a></li>
+<li>stridedBlockScale()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a470fcd5d521b497846e7add1803c25d2">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedBlockScaleCopy()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ab2af86eb85f5738fd3648f4b577f3a3f">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyConstantStride()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#aeb37641a405cfb850658204f3706c33d">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyFromBlock()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ad3fea279c3f93e2f5e13fe06faf8e043">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyFromBlockConstantStride()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a9714f4fec3365cf4448895d0df17ba39">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyToBlock()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#a2f053b099d89a66b57aadf216994c869">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>stridedCopyToBlockConstantStride()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html#ae81ecddd6a8a9df62283a11a548ab8e6">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></li>
+<li>submatrix_column&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac8bdfe5c541d0464e16ed95c56b00e0">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>submatrix_row&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8d0ce8a69e77fa11614929042bd3e276">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>subscribe()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#abe9cc5ee76771f260dc527db4b4dc159">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a6a60087b1bb2c42fe475276086bd92ab">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a0a57b1ab7a21ed34cd62c73ce3cc2404">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>subspaceRotDofsBlockSize&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5e290b67a03d5243ba31d215be254e4c">dftfe::dftParameters</a></li>
+<li>SUCCESS&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">dftfe::nonLinearSolver</a></li>
+<li>svr()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a252129e528db8582e34c17d0213bde86">dftfe::molecularDynamicsClass</a></li>
+<li>swap()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ac32ddffd17246347c688558d7cd48800">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a673649b25448f73587021f756761aea0">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>symbol&#160;:&#160;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html#ad68eca304b2068af76052ea80b7e19cc">dftfe::pseudoUtils::Element</a>, <a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a56c0dd3d4fba24fc42ec38e9311b2b4e">dftfe::pseudoUtils::PeriodicTable</a></li>
+<li>symmetryClass()&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a556d7787d6fddc47747b3f1322865ae8">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab86ed7b4ddca96789d09f5a3d7e82bd8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>symmetryPtr&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a39be18d50506c560491d09d8be7ce7fc">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>symmMat&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a290a69bbe903b6609d89e6511b83cf25">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>symmUnderGroup&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a46466852e99f377c56a1c34704fa7e4a">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_t" name="index_t"></a>- t -</h3><ul>
+<li>tempCellGradientsBlock&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a228ab89933cd47940c6f08960db2a8cd">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempCellGradientsBlock2&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4d30aed0667d4d5a4d6599d8f5aa7097">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempCellMatrixBlock&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adfe8a8befcd60346d266771f7a7fd34a">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempCellNodalData&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acc268d98b40e5f269e206a868430aa68">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempCellValuesBlock&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab22a3238bb47ebd6aae92ab85b149925">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempControllerTypeBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ae22f7484bbfe9eff7d43ffe7958606cb">dftfe::dftParameters</a></li>
+<li>tempHamMatrixImagBlock&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3f7298b2fb596a56e02e902f8d1ad3db">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>tempHamMatrixRealBlock&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a36d1332e1047956727ef4ba6fe753f9d">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>tempQuadratureGradientsData&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9e2e8d2e8e874783a09ba5a22a2483da">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempQuadratureGradientsDataNonAffine&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aecfc883a9da0d63b45f3f2357a39e936">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>thermostatTimeConstantBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5a023d54f4b97002a7c777509cc460c1">dftfe::dftParameters</a></li>
+<li>this_mpi_process&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6795bd86340932e093734407d7fbb380">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#aa74cf02cb97cbd6e16b30f614570c594">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_class.html#ae96dd08c6eb726f53ed6a7d58e9125be">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1force_class.html#a44d2837f1e5f4fb39f29ac82c43d31ed">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#af6650f4b024049748d224b01f68e0166">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a682487493133d34d190405fd6fc7630c">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#abe4425e156034c37dfa830d692840265">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0f6163c24043b2bd3db70e8172bac510">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1mesh_movement_class.html#a3656cf4f689d2025fd4c5dbc8da87a7e">dftfe::meshMovementClass</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#af3b44da31ac6d0225db855250722c92a">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_process_grid.html#af9a5841fc68f1977ce209095726d5e06">dftfe::ProcessGrid</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#af63a8a4d81770793af41defa7a8b74e2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#a58a4dc9645a643fc91f99882e12e9692">dftfe::triangulationManager</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#af41dd68b7d4bda12037b4bd652e4af19">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>this_process_column&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a332830e158b698289d1ced6f97cb212f">dftfe::ProcessGrid</a></li>
+<li>this_process_row&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a3e1a43e08f7254b408e008fb39e0a352">dftfe::ProcessGrid</a></li>
+<li>thisProcessId()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a2c31fb840cc600d3bceeacb368869b5c">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>timeReversal&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad892483cedcc119fae135e785869beb0">dftfe::dftParameters</a></li>
+<li>timeStepBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a606916170785aa3470a84322100be401">dftfe::dftParameters</a></li>
+<li>Tmmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6f9a582f73de96239b2ffa4ead2934cd">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>TmTmult()&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac663b0fe6a673b3fef08226fdd24d9b">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>toleranceKinetic&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad848edfd3de5ed1e1890565fd2d79663">dftfe::dftParameters</a></li>
+<li>topfrac&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6bf721c3fe4e6bcfad460e6eabd99cfe">dftfe::dftParameters</a></li>
+<li>totalCharge()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa6cd3e25aadba469e06f1c48f436d33a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>TotalImages&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af0da06ffc63762055c41b44342424622">dftfe::dftParameters</a></li>
+<li>totalMagnetization()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa09751f6845b52d425bdbe757f1087f8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>totPoints&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ad99163d42de55e3611d84bc6c82fa3b4">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>transform()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html#a6385bbaa67561110576ecf617d59a05d">dftfe::meshMovementAffineTransform</a></li>
+<li>translation&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a0bf8137b0bf69eacd60417cc53a3f83e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>triangulationManager()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a17674b06487db0d720498947732c0f18">dftfe::triangulationManager</a></li>
+<li>trivialSolveForStress()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#ab876a152d60a2dcd491f5f308226d947">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a44940d629d757b238a3aaf2e90cb4f5f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>TVal&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a7cc2b83e99ac1faecfa02ce8bea846ff">dftfe::dftParameters</a></li>
+<li>type&#160;:&#160;<a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html#af79fe06043bf2ed35c5247aaa08ac6e9">dftfe::utils::mpi::singlePrecType&lt; T &gt;</a>, <a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01double_01_4.html#ae2089ac87f5ca9db30d8cb33269f3436">dftfe::utils::mpi::singlePrecType&lt; double &gt;</a>, <a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4.html#aff11997afb9bfdfa7aa46b73ed9bf757">dftfe::utils::mpi::singlePrecType&lt; std::complex&lt; double &gt; &gt;</a></li>
+</ul>
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+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<title>DFT-FE: Class Members - Typedefs</title>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="contents">
+<div class="textblock">Here is a list of all typedefs with links to the classes they belong to:</div><ul>
+<li>const_iterator&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#abf5239a637f4c71499d80dc3a06600ed">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#ac513760c004d528c08047207c4e08974">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>const_reference&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a2bf4b104f134d0b779481b45a09c1068">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#aaee050daa72355825f91816d3b938e3b">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>constraintInfoClass&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#abb88f25ba1c89bb8792fc86e15764f34">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a439640e982495e3505eeffce8dae8dc8">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a8428e6915917d467ff0d6e4261a864b4">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>GlobalSizeTypeVector&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a1c1660c94f8520d19aa2d67ce0067ecb">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>iterator&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a68ade957d1d1d3dff51c24f3e3095366">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a24dd6fe5c4072fc009b6714e5ee36006">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>pointer&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ad353c903ffc473ca6c9bac280ded910d">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a922fa608ce2a2e4b1e2e91616d3f09f0">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>reference&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#aeea85bae38644c63b80fb6ba6d695a5f">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a2f15bec864198b311348b924d8e81eb9">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>size_type&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a96907b7dde61d2be894abfe09d4c0a75">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a4caf4c02adc2c4ab39026a39be6b243a">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>SizeTypeVector&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a249679d90cda79b3c0512032704dfef0">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html#a99e21c46f9ab35c86231b4ec5737fc65">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a></li>
+<li>Storage&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ae010c684c6667ef6ffa3db74b6413fef">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>type&#160;:&#160;<a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html#af79fe06043bf2ed35c5247aaa08ac6e9">dftfe::utils::mpi::singlePrecType&lt; T &gt;</a>, <a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01double_01_4.html#ae2089ac87f5ca9db30d8cb33269f3436">dftfe::utils::mpi::singlePrecType&lt; double &gt;</a>, <a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01std_1_1complex_3_01double_01_4_01_4.html#aff11997afb9bfdfa7aa46b73ed9bf757">dftfe::utils::mpi::singlePrecType&lt; std::complex&lt; double &gt; &gt;</a></li>
+<li>value_type&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adf02402cff1443685e5843f22b97b1d5">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a97c178a2da2ff077b51f84b5fbf33003">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+<link href="doxygen.css" rel="stylesheet" type="text/css" />
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+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+  initMenu('',true,false,'search.php','Search');
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+<div class="SRStatus" id="NoMatches">No Matches</div>
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+</div>
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_u" name="index_u"></a>- u -</h3><ul>
+<li>unsubscribe()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a2adfa6e44f7621deee1024fd19d43cc6">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#afc73ee344193c5b99b52b344b2a8b1dc">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#aac807806fb5ed86456b47b8b2898a729">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>update()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#af2cf10b9c50558d82db94539ec927383">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#ac3241159eaff329289b6f0a78d84ebde">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a81ca4f3595908a92b64750edcd6b1068">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a6d2d620d1855c1bf06764c5999e24823">dftfe::nudgedElasticBandClass</a></li>
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+<li>updateAtomPositionsAndMoveMesh()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a141f823163a2e85369902c4b9dd67b1a">dftfe::dftBase</a>, <a class="el" href="classdftfe_1_1dft_class.html#a3d22fd6c8d30e469545ed8ad23b96554">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>updateBinsBc()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ae1227aa5898f520d3551197a986830ec">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
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+<li>updateGhostValuesEnd()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#ab4f724ffa1de3a529952337d29b52a4c">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad94b8d8494b97a202315dfb6cb5cf2da">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>updateHessian()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#ab93ec934e140490c13187f971e9ccab6">dftfe::BFGSNonLinearSolver</a></li>
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+<li>updatePRefinedConstraints()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a61c479407cab991f2a711b5c0347e868">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>useDCCL&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a341353c0f29e842541c36d37736bfbcb">dftfe::dftParameters</a></li>
+<li>useDensityMatrixPerturbationRankUpdates&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#abafa118ebce2caee310f26902b548a83">dftfe::dftParameters</a></li>
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+<li>useDeviceDirectAllReduce&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0a584f99f20df9cd76aeb2b718652bcd">dftfe::dftParameters</a></li>
+<li>useELPA&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a7f58747474f485c64f6793550b0ddcb3">dftfe::dftParameters</a></li>
+<li>useELPADeviceKernel&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad91b4178dfc161875564aff8d47a2b9b">dftfe::dftParameters</a></li>
+<li>useFlatTopGenerator&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#adb98f25931bbaf8de75083dc2e6f7b33">dftfe::dftParameters</a></li>
+<li>useMeshSizesFromAtomsFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa36dcdd671fb3cf8b09c088cc74fa65c">dftfe::dftParameters</a></li>
+<li>useMixedPrecCGS_O&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aaf58230e59c5d155c0a4d841e768f44c">dftfe::dftParameters</a></li>
+<li>useMixedPrecCGS_SR&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aea8caf1c9c7ede3402edd1ee12ad1436">dftfe::dftParameters</a></li>
+<li>useMixedPrecCheby&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4709454ee314715801c9abe2def8a908">dftfe::dftParameters</a></li>
+<li>useMixedPrecCommunOnlyXTHXCGSO&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac12986180a7830b5cc1d21644c0cd571">dftfe::dftParameters</a></li>
+<li>useMixedPrecSubspaceRotRR&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#adaa5ba04d6ae96ab175927b1eb46c60f">dftfe::dftParameters</a></li>
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+<li>usePreconditioner&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a16e64002ad1c6a69535013f37d5a0a15">dftfe::dftParameters</a></li>
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+<li>useTF32Device&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4d830662ad7a66be172a0a7ea1aaf87e">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/functions_v.html b/functions_v.html
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<link href="doxygen.css" rel="stylesheet" type="text/css" />
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index_v" name="index_v"></a>- v -</h3><ul>
+<li>value()&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a4c8bab0fb3292edf21e95b2f98ce6666">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#afdee89ce7340c9c604658b85a8ccf2d2">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a3448d983593e8e98ee594e4285f1f465">dftfe::nonlinearSolverProblem</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a4ff4c252d4769546fe6a23bd8f83880d">dftfe::nudgedElasticBandClass</a></li>
+<li>value_type&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#adf02402cff1443685e5843f22b97b1d5">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a97c178a2da2ff077b51f84b5fbf33003">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>values&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a17d00924f0fcea84daf1de84d669654f">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>velocityVerlet()&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a055c38d818be180209967c1f3ac74050">dftfe::molecularDynamicsClass</a></li>
+<li>verbosity&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac51c7e1ce7b785fcf261f89928c03162">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1run_parameters.html#ab314512c525e384fc68e75d9346faaa4">dftfe::runParameters</a></li>
+<li>vmult()&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html#a03582fba7da4265a5f0e7352b65e5f6a">dftfe::dealiiLinearSolverProblem</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a06bf14022e33615f5110a837d2660089">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#aa2752779731f4902b07ec96fa4b941e9">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>vselfBinsManager()&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ac1d6f042d3dc7994a99ee3ef3bdfb7b9">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>vselfGPU&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a28b2f9d1a812653fb910c48541270902">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_a" name="index_a"></a>- a -</h3><ul>
+<li>a0&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a86543e9d7b4d803fad619e36c0d51206">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>absLinearSolverTolerance&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a402d6a6709fccbd8e959074a60493330">dftfe::dftParameters</a></li>
+<li>absLinearSolverToleranceHelmholtz&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1684d75d45b963a44412817777951eb6">dftfe::dftParameters</a></li>
+<li>absPoissonSolverToleranceLRD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad7cbe04ea4d188239c949d944e84b338">dftfe::dftParameters</a></li>
+<li>adaptAndersonMixingParameter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a55babd0916263f0c5ac0648877280f2b">dftfe::dftParameters</a></li>
+<li>adaptiveRankRelTolLRD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9c175299d9cf1d8f126a43cfa5b21879">dftfe::dftParameters</a></li>
+<li>algoType&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a40fb2d3380832b149dd90523b1747616">dftfe::dftParameters</a></li>
+<li>allowFullCPUMemSubspaceRot&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a497d496bcf9221c1b0964e614933a5ea">dftfe::dftParameters</a></li>
+<li>allowMultipleFilteringPassesAfterFirstScf&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a638d63fe92653d90795ee8a8725b8991">dftfe::dftParameters</a></li>
+<li>AngTobohr&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a9329c04b16c9e50a77afe8004e099e7c">dftfe::molecularDynamicsClass</a></li>
+<li>areAllCellsAffine&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a1424645e0b762a66472682fd64df14a7">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>areAllCellsCartesian&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aca9e6e3a1024e9ace1a34e6a3584987f">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>atomicMassesFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6cc82f371365551da05d3cfea5687716">dftfe::dftParameters</a></li>
+<li>atomLocations&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2da1ee7221aa1ae95ded1dd5f784dd71">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>atomLocationsFractional&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a0b14012b6867570cfd7c303fd0a24efc">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>atomTypes&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aeaf41a588180be4774af860c798160c3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>autoAdaptBaseMeshSize&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a56b4fc41868709c7f427299e6d3df482">dftfe::dftParameters</a></li>
+<li>autoDeviceBlockSizes&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ae5c023b60b3fe965e0ce886091973a31">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
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+/* @license-end */
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+<div id="main-nav"></div>
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+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
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+<!-- iframe showing the search results (closed by default) -->
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+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_b" name="index_b"></a>- b -</h3><ul>
+<li>bandParalOpt&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa4fe36d23263644ac872258927d03e92">dftfe::dftParameters</a></li>
+<li>betaTol&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac6e1f8444a5ea78a20a6c517263c502e">dftfe::dftParameters</a></li>
+<li>bfgsStepMethod&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a2ba952eaa8a068c93a44e6e525f3cc11">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ab5f347c4c0f185723a1fc29c9d441341">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1run_parameters.html#a5ca3cf11f7de236f33e8cc81406fa4f2">dftfe::runParameters</a></li>
+<li>blacs_context&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a36e29408bd08e1957900970d51306fe2">dftfe::ProcessGrid</a></li>
+<li>bLow&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a38f5c1429bb399a79cf2b6f80ef9b00e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>bohrToAng&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#abc558788de8d87fb53ce7f0912e7ad35">dftfe::molecularDynamicsClass</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_c.html b/functions_vars_c.html
new file mode 100644
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+++ b/functions_vars_c.html
@@ -0,0 +1,107 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
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+<script type="text/javascript">
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+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
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+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_c" name="index_c"></a>- c -</h3><ul>
+<li>cellConstraintType&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0e385f4f7a1aaf0047d2d0395a52dbd6">dftfe::dftParameters</a></li>
+<li>cellMapTable&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a6200868efbeb3c1c71602a39857e341f">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>cellOptSolver&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a205d2f2fe0f21a6f555c986160888f92">dftfe::dftParameters</a></li>
+<li>chebyshevFilterPolyDegreeFirstScfScalingFactor&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a43f51b3966bed047170a2943183d74da">dftfe::dftParameters</a></li>
+<li>chebyshevOrder&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af4bc86c7dd5fd54bcd8d713f0251b52d">dftfe::dftParameters</a></li>
+<li>chebyshevTolerance&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#acb6168d145afa1ba83fe63881eefabf0">dftfe::dftParameters</a></li>
+<li>chebyWfcBlockSize&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a267accfb7898b561519dee248a98e9c8">dftfe::dftParameters</a></li>
+<li>column_block_size&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab16408c54c2082adfbca8c7a143f5028">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>computeEnergyEverySCF&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a802cf41fa22e01e0ff4f4eec1bb47ea0">dftfe::dftParameters</a></li>
+<li>computing_timer&#160;:&#160;<a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#a180d28207594ab792123c79c280e7a14">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a>, <a class="el" href="classdftfe_1_1dft_class.html#a650143a551a02c0c53ba4662a70de4c7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ab458c85a0b3d3bdbb433b895e52b0e0c">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a639abcf56fda05e893f91de5fd425bb1">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#aa90dac50d71790340cf4c329d247167a">dftfe::triangulationManager</a></li>
+<li>computingTimerStandard&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aba9bbb803e8872ea2620d7e7f0a4ef47">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>config&#160;:&#160;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html#a9859a80c4ee044adff1433f2d4eb422a">dftfe::pseudoUtils::Element</a></li>
+<li>constraintMagnetization&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9262ed79b6bc10ba8c2ab5eaa50f0a71">dftfe::dftParameters</a></li>
+<li>constraintsNone&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a1d4ec246a66791e27ec3bab4a12d9da9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>constraintsNoneDataInfo&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4a213ffbb8e0501e4a9f01bdaaefa53a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>constraintsNoneEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#acedd131117e8c7213468b9bed2b5fd78">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>constraintsNoneEigenDataInfo&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a94ce80933fe52a291dbef96e3389c5d7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>constraintsParallelCheck&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4fde431f4729c4272886c298b22316fc">dftfe::dftParameters</a></li>
+<li>coordinatesFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1262ce6a105979cc0cb8d8fcf1cdf99b">dftfe::dftParameters</a></li>
+<li>coordinatesFileNEB&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a809225cf95b6c503dbd14b71180501de">dftfe::runParameters</a></li>
+<li>coordinatesGaussianDispFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af5dd7944084dcb7ef2b61f22ca6e2fb4">dftfe::dftParameters</a></li>
+<li>createConstraintsFromSerialDofhandler&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a24feae6c0b4d8ed6233d67a2b54c72ed">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_d" name="index_d"></a>- d -</h3><ul>
+<li>d_A&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a0bde59882d9dedb7ac7caa8c851054b9">dftfe::MixingScheme</a></li>
+<li>d_adaptiveMixingParameterDecAllIterations&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a58cad338830dd0d0fa7e7bc661b28fd5">dftfe::MixingScheme</a></li>
+<li>d_adaptiveMixingParameterDecLastIteration&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a72c895083084600e2d0784bfdac8ed35">dftfe::MixingScheme</a></li>
+<li>d_adaptiveMixingParameterIncAllIterations&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a9aca75502df53d119957f82b608b0d7a">dftfe::MixingScheme</a></li>
+<li>d_adaptMixingParameter&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a243fbf95ac95da612f9f188e5a39eb13">dftfe::MixingScheme</a></li>
+<li>d_affineTransformMesh&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#abb3f57468b2002ab62deb0fcc7914f01">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_allowGaussianOverlapOnAtoms&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a379686f32f304210a52bdff9280c83ac">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_allOwnedRanges&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a81f9493179a3fadaba40ba45c9c03942">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>d_AllReduceCompleted&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a278e8342a3c761eb4e9116a3c6a99738">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_alpha&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a7a204d605305c382ddf991f97b992762">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_alphaChk&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a631af583436505c49bef2ab2c9ab6428">dftfe::cgPRPNonLinearSolver</a></li>
+<li>d_anyMixingParameterAdaptive&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a1794164d4d93ce85f9c2544d23064e2b">dftfe::MixingScheme</a></li>
+<li>d_AtomCenteredFnIdsNumberingMapCurrentProcess&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a77cc8f09887959a5c36f3817625a5c93">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomCenteredKpointIndexedSphericalFnQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a04defe344a33a9609c9027905ff4608d">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#af9a209e110e6e49652b1e4fafb6df666">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomCenteredSphericalFunctionContainer&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9d782b57137af2402904db39adb9d2b0">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomCoordinates&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#acd133719e97eeb0df3b16ef9a61213be">dftfe::dispersionCorrection</a></li>
+<li>d_atomCoords&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#aa5474a0b2b48afb7900fd96ecf007fb6">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>d_atomFractionalunwrapped&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a07ec8500d986d0851806ef7d969e687c">dftfe::molecularDynamicsClass</a></li>
+<li>d_atomicCoreDensityVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicLocalPotVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#accfa27393408cdd01fc62335ec4aa91a">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicNonLocalPseudoPotentialConstants&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ac262da90e04d3805d5e5edc0490d9596">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicNumbers&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#af1008b877d74018f21c12998c70a2ae2">dftfe::AtomCenteredSphericalFunctionContainer</a>, <a class="el" href="classdftfe_1_1dispersion_correction.html#ac6cee391e56cb0308700e3b67b7751f5">dftfe::dispersionCorrection</a></li>
+<li>d_atomicProjectorFnsContainer&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a7b032b0e88aa786a91adb6a2f83d6d60">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicProjectorFnsMap&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ad22c07bc6faafb7914f8f9769921f76f">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicProjectorFnsVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a818cf37106b4b91703460e31da7fd2d9">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicRhoScalingFac&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a007c060c61de790b7fd9948b7dc2b516">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomicValenceDensityVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ac548fe15ac89e596b3b38f72952ed862">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomicWaveFnsVector&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ab2cd3503a80623aa64077448377d0912">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_AtomIdBinIdLocalDofHandler&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#abed1278671214674809aa079c17cce48">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_AtomIdBinIdLocalDofHandlerElectro&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a02d233c7468c68f88f1a8ae93dc61a64">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomIdBinIdMapLocalAllImages&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#ae2c6fab008cb86a67f1237524f8fbfaa">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_atomIdPseudopotentialInterestToGlobalId&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4c2db42cc615210b16cb1d15f0b78d10">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_AtomIdsInCurrentProcess&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a77ded61372eb250cb2514b9367525e7e">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>d_AtomIdsInElement&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#a8fb060be662c57aa4876c4c8fafa49e5">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
+<li>d_atomIdToNonTrivialSphericalFnCellStartIndex&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a8da2c3d38d823d2f16dd4eea903876b0">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomLocations&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a5ed7f127eb1d8848c23e90105c3b09dd">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#adf4e2683d85cf1cf886f112b35b79d83">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_atomLocationsAutoMesh&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6e32eb42afb3e8e05bdd24150f40b246">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomLocationsInitial&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_ion.html#a36c7a42ed96589bedb556e5212798d4a">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a1ee6a488f4a18ce15846f21c6746e23f">dftfe::nudgedElasticBandClass</a></li>
+<li>d_atomLocationsInterestPseudopotential&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aba84ebabab6b8725306bd973d6606e7d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomNodeIdToChargeMap&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a89762fe9cb0be2d7822bcc5ff79de5b3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomPositions&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a2d1473eae700b826bdbb23fe0cf57924">dftfe::triangulationManager</a></li>
+<li>d_atomsDisplacementsGaussianRead&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8994e2a09678b7e04ef033daa1fc2483">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomsForceDofs&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a4614f103ab7f487a18de7c828c6b4729">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomsForceDofsElectro&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ac86def9030a9caabd61d53b2ae50c2f1">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_atomsInBin&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a28b74bc16c90abd791a722aecfd4cb59">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_atomsPtr&#160;:&#160;<a class="el" href="classdftfe_1_1poisson_solver_problem.html#aecb72c6cc135ac8c37f232dd341a41c9">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_atomTypeAtributes&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4be4ea29bbc88c56272773a1620faa63">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1oncv_class.html#a0650e7b66328292ca34bb294c2ec3c6e">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomTypeCoreFlagMap&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a3a4a71e6ac7add40006e04176e3c8050">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomTypes&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a96c931f44ed32297bda0461278636145">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_atomTypesList&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ac07e0f1752b3a37bb90cc37f972f310a">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_autoMesh&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae004efa3ef575a475cbe15f405039244">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_autoMeshMaxJacobianRatio&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6ee1f69b7f3e8aa41019ee1a384e4012">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_barrierRequest&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html#af44d9360cc05201f6921c4450a4b6f18">dftfe::utils::mpi::MPIRequestersNBX</a></li>
+<li>d_baseDofHandlerIndexElectro&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a58d4674b2a65adeabaf9ddcb7686ec9e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_basisOperationsPtr&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#a97cf53538ee8d7df185f73f5e9259a79">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a05d87c409173a3b71ece719fc61af721">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a9586ff4f6b76d49f335a82e29f84db10">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_basisOperationsPtrElectroHost&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a89749566d78c3fb046b4eb04be544fb8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_basisOperationsPtrHost&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#afd04ff21f10629adaafeb29024498f73">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a9dab46a52dfe205e5d9a2baccd7d604c">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>d_BasisOperatorHostPtr&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ace4ca67be90a43940f0ffdd66ef64405">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_basisOperatorPtr&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a9712c7481d93a9adf4b4d75330c64d0c">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_bCellNonTrivialAtomIds&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a22d2fb1ea7e0e3bafc59bb56e61bcc6f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_bCellNonTrivialAtomIdsBins&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#af69baadfb432ba5cece287bf80f80786">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_bCellNonTrivialAtomImageIds&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a073e00e92d193c605d6a74c5babd53b5">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_bCellNonTrivialAtomImageIdsBins&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a62dfb08531a645cbbd6a5c3e4c79731d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_beta&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2bbbe4de7f78e7167eee8bc6912724d5">dftfe::cgPRPNonLinearSolver</a></li>
+<li>d_bins&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a7b505327d1408e681bb2f3dcf6715bd0">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_binsImages&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a5315714963c5b459d8bb572e9644edfb">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_binsStartDofHandlerIndexElectro&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae6c13f8b6820e72ffa664d1c9397791b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_BLASWrapperHostPtr&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#ab4d7de88095d1bfd631d2d2d11518b7b">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_BLASWrapperPtr&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a915eb13ca7a7ef016f936ff135891b02">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a47e769f046a0cc59e6459a454da6db36">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dft_class.html#a56c13e9b2b5e26114983ab88974bd7b9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a7ecb1b070aa89e9c5600980197653410">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>d_BLASWrapperPtrHost&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa3e7913988992c27bf416c374cc48741">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_blockSize&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad237f51a1ded1b82abafbc1aaa23542e">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_boundaryFlag&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#a8be997c5a81cf19061d5790ce8dd5bac">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
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+<li>d_bQuadAtomIdsAllAtoms&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae9ca1006bcbd6e8000f25bc4c7cbc9e0">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_deltaX&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#af3e9b228c6028e2be412be12150fde33">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ad25a41d776938c48eeafe49b4d7b8aad">dftfe::LBFGSNonLinearSolver</a></li>
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+<li>d_densityInNodalValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a471420e8e16557a788d0058e7b00d9f5">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityInQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#abdec5532c4f26792a06e1753b5787100">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityMatDerFermiEnergy&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a262693c667b29c4ff1a4ad86638726bf">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityOutNodalValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a534a26ad9aa68270c802b1e8bb433fc0">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityOutQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8b42cd1e123e5743e525eedc04cd6bde">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityQuadratureId&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a9e28c13c4c9e471e75d1d3b63f11bd14">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityQuadratureID&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0c7e044595e0f70700e6849d64286800">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>d_densityQuadratureId&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#a9a8422e6cbc8baa0428fbc2efa2c316c">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_densityQuadratureIdElectro&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a29fc28f17f2827f1bed79c6e12240e40">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1oncv_class.html#ac009aaf7e4c27ec774355426c00ca950">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_densityResidualNodalValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a9cbcac4f2a55da3cdb8f247e2418a52d">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityResidualQuadValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa7b3827e6f3fe0aed010a1674ea251b9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityTotalInValuesLpspQuad&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aafeb484f2945e9a0ea6a998d8f58e17f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_densityTotalOutValuesLpspQuad&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aca759d0f3d3bd0002915a9a04fe8a568">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_dftfeBasePtr&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#acfe9bd2d593a1dd8b0641a589a204eac">dftfe::dftfeWrapper</a></li>
+<li>d_dftfeParamsPtr&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#abe5abb0c86996fafaf648e44e0c6cb9d">dftfe::dftfeWrapper</a></li>
+<li>d_dftfeScratchFolderName&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a016462ce2e630846af5d59adeb237af9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1oncv_class.html#af0fba53b6fe939ddae72135ae0fb51ee">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_dftfeWrapper&#160;:&#160;<a class="el" href="classdftfe_1_1geometry_optimization_class.html#a73bd43a7fa34c6213159dc48b150cc7f">dftfe::geometryOptimizationClass</a>, <a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a93a0ec34bbda52f3ffe712d9e0f3bb07">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ad2133656cfd9d5bf22b87c98b7e7dd9f">dftfe::nudgedElasticBandClass</a></li>
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+<li>d_diagonalA&#160;:&#160;<a class="el" href="classdftfe_1_1kerker_solver_problem.html#ac644337541c29cea1343617afd260a1a">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a3140e231162eb49dda0e4a5a65836b53">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>d_dipole&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a57b47faf64cd6b6ef147dbd3c8cbb5a8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_dispClosestTriaVerticesToAtoms&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#af01a791c3ea81dbb4bac3494da1f4432">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_dofClosestChargeLocationMap&#160;:&#160;<a class="el" href="classdftfe_1_1vself_bins_manager.html#af97a02ff3063f6af077f651c8c5f55f0">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
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+<li>d_dofHandlerForceElectro&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a10e3cf6d63f110f89436d127479725e9">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_dofHandlerID&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a99d9043f22a29c2802d7e57ea8d4fe90">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
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+<li>d_domainLength&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a8ed8e5904bab49712d3e674a2a5aa25e">dftfe::molecularDynamicsClass</a></li>
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+<li>d_domainVolumeInitial&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a12dbbce9ea2824adefec883a36ec786c">dftfe::geoOptCell</a></li>
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+<li>d_eigenVectorsDensityMatrixPrimeHost&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aa3a5be71d2cdfb701bbb78356468ddd4">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_energyDispersion&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a4be5e12dbd849702578ea1ca5d91f8cc">dftfe::dispersionCorrection</a></li>
+<li>d_entropicEnergy&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a0cd0886f759e54f07d7e6e3219233251">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_familyType&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_base_class.html#ad216c19787dbf919828579db6c22147f">dftfe::excDensityBaseClass</a></li>
+<li>d_FEOrder&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#a46a63ae6926ead6c1705e070fae8d2d3">dftfe::triangulationManager</a></li>
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+<li>d_strainEpsilon&#160;:&#160;<a class="el" href="classdftfe_1_1geo_opt_cell.html#a88bfe00b950cb384805654e042e25134">dftfe::geoOptCell</a></li>
+<li>d_stress&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a2575c210cffba1947e7652569d100602">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_stressDispersion&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a98e42b0e07134a8e493cc687be3723da">dftfe::dispersionCorrection</a></li>
+<li>d_stressKPoints&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#af5e3b6427522b5b6ca8ba23266612185">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_subspaceIterationSolver&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a7e2a952bd59645e0c75c99d31e388a3e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_supportPoints&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a8067d6ad6d2361a917c0cb84dd713d66">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_supportPointsPRefined&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a5267dfc9b5ad12c014273ebf42e5c340">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
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+<li>d_tempDoubleRealArrayForAtomics&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a9f8d8712e2174899cb6c03540a4e3db7">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_tempEigenVec&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad8f2cb515d949051884ff0079a5802f0">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_tempFloatImagArrayForAtomics&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#ad8dd322d519b54fc57797b722c4d27da">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_tempFloatRealArrayForAtomics&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html#a6e38fde48ff0553c6504c4420bc97378">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_ThermostatTimeConstant&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a6884926c0df4ca164710fffe8f589529">dftfe::molecularDynamicsClass</a></li>
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+<li>d_TimeIndex&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aac93e51c2356ab94634386760c46aef2">dftfe::molecularDynamicsClass</a></li>
+<li>d_TimeStep&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aef240d4e530efd2ef2188db40ef3e5d2">dftfe::molecularDynamicsClass</a></li>
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+<li>d_tolReached&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#adb2d91b0d8e528fc126f2d6f2c6a12bd">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>d_totalAtomsInCurrentProc&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#a29a2312504da253bbebe2aa0ac2423b3">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
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+<li>d_totalNonLocalEntries&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ac572dabc9768a3f30787d8bd31471241">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_totalSphericalFunctionIndexStart&#160;:&#160;<a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html#ada1ac0e215e40e566060b004d0d505d9">dftfe::AtomCenteredSphericalFunctionContainer</a></li>
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+<li>d_triaPtr&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#aa183e127ce47363636936816aa2cb6f5">dftfe::meshMovementClass</a></li>
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+<li>d_type&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a93af6465939f325d8f189bf6e617ef27">dftfe::dealiiLinearSolver</a></li>
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+<li>d_updateVector&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#abd02dcf8f9c244557ecc0e4e139d9275">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a6535dfb4907295a2eb01f47c5f2adc5c">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_upperBoundUnWantedSpectrum&#160;:&#160;<a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aefeb52292083b3b6d78d26a8348aa07c">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></li>
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+<li>d_useDevice&#160;:&#160;<a class="el" href="classdftfe_1_1oncv_class.html#aca7c5e3da2335f18ed8f9ba7e3e5461e">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
+<li>d_usePreconditioner&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a6776d5c0f5552fcdedbf524cf45d467b">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a98091d73833af0408398ba20eb94d1c5">dftfe::LBFGSNonLinearSolver</a></li>
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+<li>d_vals&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html#a0044120435d32992d97964a3d9bbf14a">dftfe::dftUtils::QuadDataCompositeWrite</a></li>
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+<li>d_valueNew&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a26b184b182121b13cb655f76efc600d1">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#ae16e3f4dd91ea1b7ecf0027e24ddc320">dftfe::LBFGSNonLinearSolver</a></li>
+<li>d_variableHistoryIn&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#a7722d7caad1d5b90fd879597403e512c">dftfe::MixingScheme</a></li>
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+<li>d_vectorDotProductWeights&#160;:&#160;<a class="el" href="classdftfe_1_1_mixing_scheme.html#acf93869d4448ce493da40cd052e1e38a">dftfe::MixingScheme</a></li>
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+<li>d_VeffJxW&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a52c00c8f942827f0ce99c59bbfec782f">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>d_verbosity&#160;:&#160;<a class="el" href="classdftfe_1_1geometry_optimization_class.html#a882cb5bee74f7e4ba3842d44c6202a94">dftfe::geometryOptimizationClass</a>, <a class="el" href="classdftfe_1_1_mixing_scheme.html#af5503e990a53f6b303d21cecb004a3cc">dftfe::MixingScheme</a>, <a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a65465da82cf13144754cd988d9b6b3dd">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#ae7978bde1958fb3c3d176aa5aef75a83">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1oncv_class.html#a0ab4d3ee166eafe76c5cd59df099658f">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></li>
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+<li>dc_d3ATM&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac1eda09954750e2a6e4b60f203ab4039">dftfe::dftParameters</a></li>
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+<li>dc_d3cutoffCN&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac8a378332dc47af5c0f052d40e8b0093">dftfe::dftParameters</a></li>
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+<li>dc_d4MBD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a35ef6998bf791b9627d413e04ce90792">dftfe::dftParameters</a></li>
+<li>dc_dampingParameterFilename&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a899485928aa6aa92b1b06ac6165e8477">dftfe::dftParameters</a></li>
+<li>dc_dispersioncorrectiontype&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa2ef4a8a131534f030f9f682c1bb6dd2">dftfe::dftParameters</a></li>
+<li>dealIICellId&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a54ce05613be0900329e5c5be0d5aa599">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>descriptor&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad1e8ef421c85085add7e872f8f909f64">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>deviceFineGrainedTimings&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad494b26cce36ae31ed9880be1e7b39f7">dftfe::dftParameters</a></li>
+<li>dftPtr&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#ad0cd4b73d770233e6d1ed0596ee92979">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a0fc954e6110d64b5b49d8c01caade3cc">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>diracDeltaKernelScalingConstant&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0e3ed166bc1a90db714915f34a575d75">dftfe::dftParameters</a></li>
+<li>dofHandler&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a53d8f166d0fe89d975a2282c40cab43f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>dofHandlerEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aff4daedf36758aef9b149c0a6c66c311">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>domainBoundingVectorsFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9947ddb5e69ad0c7d2cafdc81a3c22cd">dftfe::dftParameters</a></li>
+<li>domainVectorsFileNEB&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a93e92d346d201681aae27ebc762c20dc">dftfe::runParameters</a></li>
+<li>dvec&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#afa5a2dccc6af13bfd58fbe1c4c713e70">dftfe::dealiiLinearSolver</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_e.html b/functions_vars_e.html
new file mode 100644
index 000000000..31467aea0
--- /dev/null
+++ b/functions_vars_e.html
@@ -0,0 +1,89 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_e" name="index_e"></a>- e -</h3><ul>
+<li>eigenValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad190d0def7c316dda3afea1ade0c8440">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>eigenValuesRRSplit&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2da58a9055e355443671463aa891f564">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>estimateJacCondNoFinalSCFIter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af258937427b4d8fca5cd838cef583796">dftfe::dftParameters</a></li>
+<li>extrapolateDensity&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9d859d8c839358fb6c5f22d0efc76a48">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_f.html b/functions_vars_f.html
new file mode 100644
index 000000000..e7fe4e9ce
--- /dev/null
+++ b/functions_vars_f.html
@@ -0,0 +1,99 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_f" name="index_f"></a>- f -</h3><ul>
+<li>FE&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#af1612ad0f3be5f09edd19c311d77617e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a8428d82272aedc9144733b23121f75c4">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FEEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3e52c6ffc2d315bb8fcad461582f55f4">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FEForce&#160;:&#160;<a class="el" href="classdftfe_1_1force_class.html#a89123c63740f5781c70567976409fb53">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>FEMoveMesh&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a0df44499e64912ea65685803512874d4">dftfe::meshMovementClass</a></li>
+<li>fermiEnergy&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aab20dd4296fc3debaaec6d0f088ba797">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>fermiEnergyDown&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2fd5c513233dad1680783771b979867f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>fermiEnergyUp&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a25e19340bca90437ab47951337dba59f">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>finiteElementPolynomialOrder&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a898b8a65b5805df9cb48f8e5e7be551b">dftfe::dftParameters</a></li>
+<li>finiteElementPolynomialOrderElectrostatics&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a05d9c7e145ab7ff223b48e0d70ef7f37">dftfe::dftParameters</a></li>
+<li>first_process_column&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac3182cb7ef74187d6653acf1a0f631a5">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>first_process_row&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae97503a5c7979bb0dc1fb4255c261f4a">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>floatingNuclearCharges&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a07731afe186b8b443cb8d0da82405fca">dftfe::dftParameters</a></li>
+<li>forcePtr&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad91780dc421439e559d181043163c3dc">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>forceRelaxTol&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1ada5303b4fd3c21f697826062e9050e">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_g.html b/functions_vars_g.html
new file mode 100644
index 000000000..38c7cf982
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@@ -0,0 +1,93 @@
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+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
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+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<!-- iframe showing the search results (closed by default) -->
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+<div id="MSearchResults">
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+<div id="SRIndex">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_g" name="index_g"></a>- g -</h3><ul>
+<li>gaussianConstantForce&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1960b6a1e3c485d25abe340c31989553">dftfe::dftParameters</a></li>
+<li>gaussianOrderForce&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6c5b28f50bf563cd4ef5197bda503d12">dftfe::dftParameters</a></li>
+<li>gaussianOrderMoveMeshToAtoms&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac9302095e3a347e3e62550f7a63b02df">dftfe::dftParameters</a></li>
+<li>globalCellId&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#aefd2a33e36f1bbc9c79fc4be89b8208a">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>gradRhoRecvd&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ae9524c9a0f054549613223b4cdbc1e73">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>grid&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b6dd32bd3f44887d3833ee19fcc44bd">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>groupOffsets&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#af060f172599f57841611d1b188b910f4">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>gvec&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#a1274745314b61692d261a17ca335e833">dftfe::dealiiLinearSolver</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_h.html b/functions_vars_h.html
new file mode 100644
index 000000000..923597f94
--- /dev/null
+++ b/functions_vars_h.html
@@ -0,0 +1,89 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+/* @license-end */
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+<script type="text/javascript" src="menudata.js"></script>
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  $(function() { init_search(); });
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+<!-- iframe showing the search results (closed by default) -->
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_h" name="index_h"></a>- h -</h3><ul>
+<li>haPerBohrToeVPerAng&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#ae6facb80fc18889cada2d2f0b548527d">dftfe::molecularDynamicsClass</a></li>
+<li>haToeV&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5">dftfe::molecularDynamicsClass</a></li>
+<li>highestStateOfInterestForChebFiltering&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8edabe09740d03d7368e5a7731bc2539">dftfe::dftParameters</a></li>
+<li>hvec&#160;:&#160;<a class="el" href="classdftfe_1_1dealii_linear_solver.html#acb4b656e30476b8c7d49347ceafbba60">dftfe::dealiiLinearSolver</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_i.html b/functions_vars_i.html
new file mode 100644
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+++ b/functions_vars_i.html
@@ -0,0 +1,100 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  $(function() { init_search(); });
+});
+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_i" name="index_i"></a>- i -</h3><ul>
+<li>imageFreeze&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#aee92558a58911e7248717bb76e2ee904">dftfe::runParameters</a></li>
+<li>innerAtomBallRadius&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a14122952a8edbc41b5adaa1830a5b45f">dftfe::dftParameters</a></li>
+<li>interBandGroupComm&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2d5b00efea0c1b9c8d46f5e8e242ab33">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dispersion_correction.html#acd55995ec286935e9d769d7cfa978192">dftfe::dispersionCorrection</a>, <a class="el" href="classdftfe_1_1energy_calculator.html#a0243ca08b6409435a60660953ddda4a2">dftfe::energyCalculator</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#a7bc5ece7beae224ae659dc10a9b033ea">dftfe::triangulationManager</a></li>
+<li>interpoolcomm&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a63fdb43bc8fe5eaf8dccbf8cf753e0aa">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dft_utils_1_1_pool.html#a76a35fe0aab1b1f3f12ad90ffb399495">dftfe::dftUtils::Pool</a>, <a class="el" href="classdftfe_1_1dispersion_correction.html#ada4c59c7adac52a432d3ad3c3387ccfb">dftfe::dispersionCorrection</a>, <a class="el" href="classdftfe_1_1energy_calculator.html#a41ec32dc83b3a8b479fbdd93ca195a98">dftfe::energyCalculator</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a050daa7d50c190253aa27bc457fab848">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#a1954e08d84b8b81a0b18c64ec6fbe319">dftfe::triangulationManager</a></li>
+<li>intrapoolcomm&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1_pool.html#af439a9ab17f312365f4a205f9235f370">dftfe::dftUtils::Pool</a></li>
+<li>inverseMassVectorScaledConstraintsNoneDataInfoPtr&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a26af98dbd31541edac99d8c07b3905a8">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#ac1d6f56ff4e14de77f9b9f273463f169">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>ionOptSolver&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a71824922b64eb0c464ef2080c8b1781f">dftfe::dftParameters</a></li>
+<li>ionRelaxFlagsFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ab3ad2a383b92fc7d4c89556e7bdbcbac">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1run_parameters.html#ae97220db8e513d3f161b292d2b7b0d06">dftfe::runParameters</a></li>
+<li>ipiv&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2005c068c6ebfb84b9b96827e40675d6">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>isBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a47001959cd3860328119ab9ec2966e2d">dftfe::dftParameters</a></li>
+<li>isCellStress&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ab1e0f6fd150f730c6306c0ef684676a0">dftfe::dftParameters</a></li>
+<li>isIonForce&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8658bb75527cb70972751020e2d12184">dftfe::dftParameters</a></li>
+<li>isPseudopotential&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa2d71539a32d57c06c169ad1c342da25">dftfe::dftParameters</a></li>
+<li>iwork&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a73b06a7b0b749dda371a610d5ef31b3b">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_k" name="index_k"></a>- k -</h3><ul>
+<li>kB&#160;:&#160;<a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a5a71f8f4417fc8220e809bfdee2e92c1">dftfe::molecularDynamicsClass</a></li>
+<li>keepScratchFolder&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8dc7728b4ef32505043df4630b6e54e3">dftfe::dftParameters</a></li>
+<li>kerkerParameter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a400f51776bf99376ff4b38f1c5d526f9">dftfe::dftParameters</a></li>
+<li>Kmax&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a05ee90aab7964ae1fd61059ec6f20cdd">dftfe::runParameters</a></li>
+<li>Kmin&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a3119159055927934f8026a0a8d7747b8">dftfe::runParameters</a></li>
+<li>kPointDataFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#abd346febbdb6ff2aff7235feaaf261b3">dftfe::dftParameters</a></li>
+<li>kPointReducedCoordinates&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a704fb8d5bc4900a8832a22a097d6d1f7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_l.html b/functions_vars_l.html
new file mode 100644
index 000000000..a3a5d5114
--- /dev/null
+++ b/functions_vars_l.html
@@ -0,0 +1,96 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_l" name="index_l"></a>- l -</h3><ul>
+<li>lbfgsNumPastSteps&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ab1cf39e9ce04478d5b637b5010ed4944">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a64c3040d72dd9884195e018a3b57c2cc">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1run_parameters.html#a23a478aacf39c03d0a7d9803afa3fe9d">dftfe::runParameters</a></li>
+<li>loadRhoData&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8acf68f17d1766b507161475cc672fd8">dftfe::dftParameters</a></li>
+<li>local_dof_indicesImag&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a152778073e37c6ded6948149a2dd56c3">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>local_dof_indicesReal&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a2d5ef77490be916085f36fc10c1f36ab">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locally_owned_dofs&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a183cb2f48d86dacf52f0ed138d9adf33">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locally_owned_dofsEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a21703693bb727fb5cc30d936686c286b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locally_relevant_dofs&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae43a01811776419d36056b4532045342">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>locally_relevant_dofsEigen&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ae43955efb442c0e0402047876577cad7">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>localProc_dof_indicesImag&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a6d32d56a35a26d23b1c7af04f76cc174">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>localProc_dof_indicesReal&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad81ed2be9a6d53368eba41c3ca4767d9">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>lowerBoundKindex&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a3b57f2cf872b0939f2614b830be83b6e">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+  $(function() { init_search(); });
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+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<div class="SRStatus" id="Loading">Loading...</div>
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_m" name="index_m"></a>- m -</h3><ul>
+<li>mappedGroup&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a6e8f4bc5aafc5a0743f2bfffbee484ad">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupRecvd0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ae51d7383fdd64f35f7c1804d05d11a4b">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupRecvd1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a31ff35cc1724d819a43ccb33a0511f99">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupRecvd2&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ab7ac9004941a068371251cc4cb61d695">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupSend0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a4a6d28c8f74d8d4c50992389fc1d0450">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupSend1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a181c9a2b5802e17f43e106723dc4b812">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mappedGroupSend2&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a70645e6919511fc3d2aaa15952e31b09">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mass&#160;:&#160;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html#abd2a9c35aecb4529a17db70da80daf3f">dftfe::pseudoUtils::Element</a></li>
+<li>matrix_free_data&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ab1493ef3ad972c851654a8ef640c73f8">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>maxCellUpdateStep&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6448c676ac51d1a8525f216d9ff9e76a">dftfe::dftParameters</a></li>
+<li>maximumNEBiteration&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a4804eeb599b316cc54ed5ddbd6d79168">dftfe::runParameters</a></li>
+<li>maxIonUpdateStep&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a645816312e33f264f3871741995ee87f">dftfe::dftParameters</a></li>
+<li>maxJacobianRatioFactorForMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a90c1b53f11be5b2e7382778a030d271b">dftfe::dftParameters</a></li>
+<li>maxLinearSolverIterations&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ada27a2576c3d82e1b00538821ef74203">dftfe::dftParameters</a></li>
+<li>maxLinearSolverIterationsHelmholtz&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af51b1073e94542b1c85231f384be6142">dftfe::dftParameters</a></li>
+<li>maxLineSearchIterCGPRP&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a731348021334d1c0b21f27343d3e0acd">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a498bb5e8bd62b10af0191d6b160f9a35">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1run_parameters.html#a1ee3061048f7f61d7bd499f68b48f7f6">dftfe::runParameters</a></li>
+<li>maxOptIter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0f3f1ee3a008530b268de7b0ac8d99c7">dftfe::dftParameters</a></li>
+<li>maxStaggeredCycles&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa94cca27de7a4ccfbc9630ecd5093b48">dftfe::dftParameters</a></li>
+<li>MaxWallTime&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a754eabf05f3b6b41ee234081e53e3f1c">dftfe::dftParameters</a></li>
+<li>MDTrack&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac47f9ddfcb70b3a3ab7938d176473bb9">dftfe::dftParameters</a></li>
+<li>memOptMode&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad272e2d7f0df3103096ef39612ad8c6e">dftfe::dftParameters</a></li>
+<li>meshAdaption&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6b8cc0d451f3844f704e008f74ed93fb">dftfe::dftParameters</a></li>
+<li>meshSizeInnerBall&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a597581e8dac9ea69f7a5ddbc9deaf476">dftfe::dftParameters</a></li>
+<li>meshSizeOuterBall&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af87a79e095a9b0cd8f3c0b25e1e9310c">dftfe::dftParameters</a></li>
+<li>meshSizeOuterDomain&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af85678dbe1ce046b64a1a1e6a396d680">dftfe::dftParameters</a></li>
+<li>methodSubTypeLRD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad19e5331e64d5974bc64a6d87b1e600a">dftfe::dftParameters</a></li>
+<li>mixingHistory&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5f543eaa5970df1aba338d3e63f80e45">dftfe::dftParameters</a></li>
+<li>mixingMethod&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5fc3e15c8d7ddfe0ec93d4f9fee1cb74">dftfe::dftParameters</a></li>
+<li>mixingParameter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4ac992289a85a2b0c78d77940f29ca62">dftfe::dftParameters</a></li>
+<li>modelXCInputFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a400c36031e1513af91d2673da5b4e48a">dftfe::dftParameters</a></li>
+<li>mpi_communicator&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#aedb63f983848dd29a876511efbfb6eaf">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a96944d9e79bf6ccf38e86b6da366e190">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#a930436ff320469e4f231f2a988e8b691">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_class.html#a166aa5ba1e66fa8980c615bd4574c459">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1energy_calculator.html#a9f3a459deb097a947ab704d1557c43c5">dftfe::energyCalculator</a>, <a class="el" href="classdftfe_1_1force_class.html#a6843685a409b73da7bf97d87b687d40a">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#ae7348b709510b4070a5dbbded9c55ee3">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a62e16b8abf4499926af3b71ef686a3b3">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a05a9507e00859c1865fddf4468bb55d4">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#afffe0fc3ebaaabbdce739cf5efb17246">dftfe::LBFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1mesh_movement_class.html#a0138597e94e587818185cb216a152f61">dftfe::meshMovementClass</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a24e1fc185ed789c3dc45ab2fbf500d52">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_process_grid.html#a2aebe1774b1c600153ad689f0af7f23d">dftfe::ProcessGrid</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#aaa6d79b71219ac3a3d8681ec616396fb">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#ac7a0f860d42e7828312e2511785deb69">dftfe::triangulationManager</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#ae472e9ef7d89e4d634944a1e77905b07">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>mpi_communicator_domain&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a5772fac7a8f42323194c22408e0d65ef">dftfe::dispersionCorrection</a></li>
+<li>mpi_communicator_global&#160;:&#160;<a class="el" href="classdftfe_1_1dispersion_correction.html#a327788ff8d9d1f38d0a0f4f7ddc8fe78">dftfe::dispersionCorrection</a></li>
+<li>mpi_communicator_inactive_with_root&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#ac5e5714b57352fd0f5e03b0b10076c4f">dftfe::ProcessGrid</a></li>
+<li>mpi_offsets0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ac40154f02e5751d14f9cbd72c510b19e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpi_offsets1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a34ae8add8583a57b9019fd5c46f1b452">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpi_process_is_active&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a774db762c206f5586db85011e9832826">dftfe::ProcessGrid</a></li>
+<li>mpi_scatter_offset&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a4c2c5835debfa6aa3ff5a3768d0ad556">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpi_scatterGrad_offset&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#af2ef6dbf70bb8373b6e6dffdacbeec2b">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpiAllReduceMessageBlockSizeMB&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8ddf2f86639ef7ae8e0398172d8d1675">dftfe::dftParameters</a></li>
+<li>mpiGrad_offsets1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a6be55f547bbf5354210a1921ec9d985e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>mpiPatternP2P&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a50c1c1003522041ecbddd4ee2655b0f5">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>multipoleBoundaryConditions&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a198af6aea40456d3e2eb62245cfa91af">dftfe::dftParameters</a></li>
+<li>mutex&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a69ba2bb657ecfddf57a777ef0b15ccab">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/functions_vars_n.html b/functions_vars_n.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_n" name="index_n"></a>- n -</h3><ul>
+<li>n_columns&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63d09a13a0bedeeb0e38abc743584d2c">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>n_local_columns&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6d39f988166252b4f4a3347ea9bb97e6">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>n_local_rows&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac2cb492c0c59c42dcc736ed44e51bd19">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>n_mpi_processes&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a734b7f3dca0af43a51171dde38813feb">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#a4f7f3676b226e67a1b7366159d92c2f0">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_class.html#a5d9ce6c007ae91bb3b4426e8afba0b13">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1force_class.html#a565498c6cbf8c046c8864861c197f43e">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#afc0ae256aafc7e1efb012aa73e968e1a">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#abe281983d56f026ded3c833bfc9c3e9a">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a7f72144d70661f9a7614da1c377a3c74">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3ad8757d449d4f674f9816d0b8b114ad">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a8c1d87f1b68f2837dcbc6dcf2093de30">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_process_grid.html#a33e5699c2cca8bb64d417b4960f6c2e4">dftfe::ProcessGrid</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a1305e069102045fb4decf3a36f96b638">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#abe2ac751c2ed525e55e34fce1d071f3b">dftfe::triangulationManager</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#aae13fb031774ac9e602fbce9dd77e2e9">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>n_process_columns&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a2352a26d9d63e3e045c8706a6a7bcf3d">dftfe::ProcessGrid</a></li>
+<li>n_process_rows&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a49e1e092e3ebd0c81c65eb6c9c09ebd7">dftfe::ProcessGrid</a></li>
+<li>n_refinement_steps&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a043778f9c1b5ab2eaa6ef4004555ecb7">dftfe::dftParameters</a></li>
+<li>n_rows&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a45b24efb278a43b1696a379a2b332bab">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>natoms&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ab7158d579cdec773142127159d4f13d8">dftfe::dftParameters</a></li>
+<li>natomTypes&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a413ac553c42abd627c6895f0a49e653f">dftfe::dftParameters</a></li>
+<li>nbandGrps&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a2b05448b25c6d87e843055fcd52a3461">dftfe::dftParameters</a></li>
+<li>netCharge&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a62300c42fd9740014b1197e8646a9036">dftfe::dftParameters</a></li>
+<li>nkx&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac0d1ad2326dc4132990b67ae301f89a4">dftfe::dftParameters</a></li>
+<li>nky&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a582c49281298861ffcbf56d5e4b4e6a3">dftfe::dftParameters</a></li>
+<li>nkz&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5f46e5ac67aa1a305c65811b52ea737f">dftfe::dftParameters</a></li>
+<li>nonLinearCoreCorrection&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8c4279efe140a446c0c3043f20f395d2">dftfe::dftParameters</a></li>
+<li>nonSelfConsistentForce&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a287ea09bc4cf525d3de1d2ad5cf5d5d3">dftfe::dftParameters</a></li>
+<li>npool&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a29bf831f7e14f799077431ce4a759e7d">dftfe::dftParameters</a></li>
+<li>numberEigenValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6425e76c6b0e545e8bf57e8a31440f0e">dftfe::dftParameters</a></li>
+<li>numberOfImages&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a7d32818828532bb9bdf809cd2a58a9e8">dftfe::runParameters</a></li>
+<li>numberStepsBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a05c417dbf391c3b4c5bccf7f40a3bdd5">dftfe::dftParameters</a></li>
+<li>numberWaveFunctionsForEstimate&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ae5083a2788335f4c48f4bc09a8bbacf9">dftfe::dftParameters</a></li>
+<li>numCoreWfcRR&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0ce81552be8483b510660ee587031991">dftfe::dftParameters</a></li>
+<li>numCoreWfcXtHX&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af66c14504fbf271cc6f1a63ed1f4d84f">dftfe::dftParameters</a></li>
+<li>numElectrons&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#af71ecf376d25fdb65bfa47b974b70426">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>numElectronsDown&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ad647b65f778c1ae924ba84eba0aa512b">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>numElectronsUp&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac46a30a04f7a7056b3b7227367d9d0fb">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>numLevels&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aae70859e90cbbab668fdba9207ced669">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1dft_parameters.html#a52b4e2872fb286473ac4aac2c2bfbdbb">dftfe::dftParameters</a></li>
+<li>numPass&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0412a932e3e3cb5c96df987d6373aee0">dftfe::dftParameters</a></li>
+<li>numSCFIterations&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ab1ea947fa06a01a3a2a0823c02393523">dftfe::dftParameters</a></li>
+<li>numSymm&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ae61cbeff4f8597b5a4ba8b163c44256a">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>numSymmUnderGroup&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a415d0dafdf0a0c9f4ce99b79c2064aa8">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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+</html>
diff --git a/functions_vars_o.html b/functions_vars_o.html
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+++ b/functions_vars_o.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_o" name="index_o"></a>- o -</h3><ul>
+<li>offsetFlagX&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a3819cddd01c3064106f811c13cecd2c6">dftfe::dftParameters</a></li>
+<li>offsetFlagY&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac2ab80f8fb177194a6ca51d04b856fb7">dftfe::dftParameters</a></li>
+<li>offsetFlagZ&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad91eb278f205313b5b3918cef6531703">dftfe::dftParameters</a></li>
+<li>optimizationMode&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad67a16954e339f095f4ed40433a6b4d7">dftfe::dftParameters</a></li>
+<li>optimizationSolver&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a48f7a2b6445cb1f82a40c7ce86b9a28a">dftfe::runParameters</a></li>
+<li>optimizermaxIonUpdateStep&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#afacaaa04872f004f99a13f2b772aabcc">dftfe::runParameters</a></li>
+<li>orthogType&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a10fe92305b1d87156a56e2304b895e81">dftfe::dftParameters</a></li>
+<li>outerAtomBallRadius&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a84bc480b8838d8570cc6d96cba28c3e2">dftfe::dftParameters</a></li>
+<li>outerValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac735e02b3795d32f1eace4ed332dff19">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>overlapComputeCommunCheby&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a63b367f44db2c5ea013f5305b399528a">dftfe::dftParameters</a></li>
+<li>overlapComputeCommunOrthoRR&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#afdd820ba75e3ca5eedb81e566c389175">dftfe::dftParameters</a></li>
+<li>ownerProcGlobal&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ab43f2d1d1e5e559c30e345ce42c8d2f2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_p.html b/functions_vars_p.html
new file mode 100644
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+++ b/functions_vars_p.html
@@ -0,0 +1,98 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_p" name="index_p"></a>- p -</h3><ul>
+<li>pathThreshold&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#ad08be79f22a7dfec817bb56ec7b6b849">dftfe::runParameters</a></li>
+<li>pcout&#160;:&#160;<a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html#ab6dc947a12a94a21ea520f416843abe9">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a06c53bd709044e5e36745ead8eb2cf6d">dftfe::BFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a9c4c297c5a84d7b5b0a152213b1bd601">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#aafde4dcf28e61ef1330dd1f7d5b1fc36">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#a05213637c64633bcfca2964b84666140">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_class.html#a8c2ca368f54fbdbcfe16fcf2ab02d0c5">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1energy_calculator.html#a5e844a8417fc8d2af6b8a5df62db1fed">dftfe::energyCalculator</a>, <a class="el" href="classdftfe_1_1force_class.html#a433105e9cc48e25f507e684efd50bdcb">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1geometry_optimization_class.html#aca62620fb0d7e56e382c60b2c946cfd1">dftfe::geometryOptimizationClass</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#a9979567120cc38ffe6732b36c7826a09">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a7da83cd686146cc98a9ee22981336de8">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#a1eeb9797f3c816982a449b923757bfe9">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a95ddca1afae44b222b488ca804b27e61">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#a434fe3f057b9589cb5b2fb5387e877b1">dftfe::LBFGSNonLinearSolver</a>, <a class="el" href="classdftfe_1_1mesh_movement_class.html#a40e9d0087d0e8cf67c6d792c7677f31c">dftfe::meshMovementClass</a>, <a class="el" href="classdftfe_1_1_mixing_scheme.html#a6d87d9658386c8bafcc0558218abcc37">dftfe::MixingScheme</a>, <a class="el" href="classdftfe_1_1molecular_dynamics_class.html#a0ef6927dd007a4311fc95889b63b9c43">dftfe::molecularDynamicsClass</a>, <a class="el" href="classdftfe_1_1nudged_elastic_band_class.html#a3878589f97e41ed2ad8bb2a694038875">dftfe::nudgedElasticBandClass</a>, <a class="el" href="classdftfe_1_1oncv_class.html#aba0940f60ee3c9e7edcd107c81ead622">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#a7251bebe2be06bbe022100b30d4cc191">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#a55cff1c962e2802258c04a21373e07f8">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#a72776d0b60f11e1bf59380c58f13899a">dftfe::triangulationManager</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#a919a4af250666aa72f596e03aaebf193">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>periodicX&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a133388b8aba995f0e6c02d2fa5532ab8">dftfe::dftParameters</a></li>
+<li>periodicY&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a2c140828677fda45b0b7f5d5fc084279">dftfe::dftParameters</a></li>
+<li>periodicZ&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aac98da4a3110ae8cb5d1d1db258f0764">dftfe::dftParameters</a></li>
+<li>pinnedNodeForPBC&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9423331ee0aebf60200c0c4225075535">dftfe::dftParameters</a></li>
+<li>poissonGPU&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a881c0723e5092869f59c9c2285a3e799">dftfe::dftParameters</a></li>
+<li>prm&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a00b6289661bf222c616e2632157a6276">dftfe::runParameters</a></li>
+<li>property&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>pseudoPotentialFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1f64a5581f6d416bfeb10c0c21b8cb44">dftfe::dftParameters</a></li>
+<li>pseudoTestsFlag&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0ca8da48b8bdd3ae7658d405acc14f49">dftfe::dftParameters</a></li>
+<li>pspCutoffImageCharges&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a592ceb4c131074c5c053e96b5c942f97">dftfe::dftParameters</a></li>
+<li>ptable&#160;:&#160;<a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html#a26c6e2598bece56f45cfc79a4e5a279d">dftfe::pseudoUtils::PeriodicTable</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_r.html b/functions_vars_r.html
new file mode 100644
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+++ b/functions_vars_r.html
@@ -0,0 +1,110 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
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+<div class="SRStatus" id="Loading">Loading...</div>
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_r" name="index_r"></a>- r -</h3><ul>
+<li>radiusAtomBall&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a61aeeaf83366820db300f6ba0e6b4a1b">dftfe::dftParameters</a></li>
+<li>radValues&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#aea2892e87aee873c511a8b20e573644a">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>readWfcForPdosPspFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4b82897e3c35617887a47d22becd7f98">dftfe::dftParameters</a></li>
+<li>recv_buf_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a52c783f143e964c4d720a485a252a04d">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recv_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a326bbe30b56f3bfeb906d837523a737d">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recv_size0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a919a6f64aa29b24b66fd94ce924f56f9">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recv_size1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#af7f98af34dd8c2bbc2809fdbfe29add6">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvdData0&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ae46fe44eaf2ff6bcb5ef9d8b5378d34f">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvdData1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a22a15085d2893da7151ed2ec4740021e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvdData2&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a0fe8790a704e53aa67fa857da93b55b2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvdData3&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a2819e3c472ea569cac3cb56f898947cd">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>recvGrad_size1&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a7c55f29c431dfc2b38a50fbcc97bb4b7">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>reproducible_output&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a513bf52c61ae46bd22ae9b4472dc09f4">dftfe::dftParameters</a></li>
+<li>restaFermiWavevector&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aaac8ec0693f2589d2ac09c5833f1545f">dftfe::dftParameters</a></li>
+<li>restart&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a38dfa64b3247e99c00b27913fcbea56b">dftfe::runParameters</a></li>
+<li>restartFilesPath&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a4c21c57289a6a9ef4081ffe67e2e54f8">dftfe::runParameters</a></li>
+<li>restartFolder&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a718dcc9b1c7852e42a4208720b7882a7">dftfe::dftParameters</a></li>
+<li>restartSpinFromNoSpin&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a332d14ebec3bf0c268cad02086407627">dftfe::dftParameters</a></li>
+<li>restaScreeningLength&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa3be2853a108846598e897e7a07dbe42">dftfe::dftParameters</a></li>
+<li>restrictToOnePass&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad5c5310cc43c2b02b00875f54bc95a46">dftfe::dftParameters</a></li>
+<li>reuseDensityGeoOpt&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a49a2478c31af6ed725e925ef5f83037b">dftfe::dftParameters</a></li>
+<li>reuseLanczosUpperBoundFromFirstCall&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a3d580e11010c8b30bf2a97b9b237af63">dftfe::dftParameters</a></li>
+<li>reuseWfcGeoOpt&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9419961b863a64dcfdc2ca48791a8499">dftfe::dftParameters</a></li>
+<li>rhoRecvd&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#af00dcd10a171d869b4131e4317806e0e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>row_block_size&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac49f03ec236b08f7670343cf072f912d">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_s.html b/functions_vars_s.html
new file mode 100644
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--- /dev/null
+++ b/functions_vars_s.html
@@ -0,0 +1,115 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
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+<div id="main-nav"></div>
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+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
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+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_s" name="index_s"></a>- s -</h3><ul>
+<li>saveRhoData&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a23a0e981382ae02fbc3d9290fe5bde9f">dftfe::dftParameters</a></li>
+<li>scalapackBlockSize&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a1d568905b0fb58c9d29b92a2ebb0d8e9">dftfe::dftParameters</a></li>
+<li>scalapackParalProcs&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a69e15d4de72201067bd32709068c1aba">dftfe::dftParameters</a></li>
+<li>scfConverged&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#ac440fcec5889fbe97a2b7e9e4a823986">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>scratchMultiVectors&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aec528cf08aacb3ab02fb11a13968dbce">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>selectedDofsHanging&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4cfdaee6d74f12a7c401efdd99e46680">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>selfConsistentSolverTolerance&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8d70f5af96eea70b8559b10833efeac0">dftfe::dftParameters</a></li>
+<li>send_buf_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a7f5ab4c05dd25bf1b576bb30a626fc42">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>send_scatter_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#aa9fb3877dbb6912aecb8abf37b1f9ff5">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>send_scatterGrad_size&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a22639f9e288ab00c01e5bb4360368352">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>singlePrecLRD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a3bbb1aa3d2d952a4ef0b04dcd010fbfd">dftfe::dftParameters</a></li>
+<li>smearedNuclearCharges&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a24a908b53cd2c5c793bafeafad111060">dftfe::dftParameters</a></li>
+<li>solverMode&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a91f881759a11ff4b08d2c9bc4ef41102">dftfe::dftParameters</a></li>
+<li>solvermode&#160;:&#160;<a class="el" href="classdftfe_1_1run_parameters.html#a26aaba1ee86e0b57a17822d21183f2b0">dftfe::runParameters</a></li>
+<li>spectrumSplitStartingScfIter&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa590e5f13af6576a1dd8324bf12233f5">dftfe::dftParameters</a></li>
+<li>spinMixingEnhancementFactor&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a60ed5604832e2f14e17b65b9c26e501d">dftfe::dftParameters</a></li>
+<li>spinPolarized&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6cb31b5acd2a52f5445850d0bfb4fa7f">dftfe::dftParameters</a></li>
+<li>start_magnetization&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a50bdd409e495e8e88d03eea25a24f1ca">dftfe::dftParameters</a></li>
+<li>startingNormLRDLargeDamping&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#afa14d903aa8597cc3c37682db1d2703b">dftfe::dftParameters</a></li>
+<li>startingTempBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0efb0fc7288c93d2ec21257eedaebe09">dftfe::dftParameters</a></li>
+<li>startingWFCType&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a7f3eb4176f12016b5b03f9e10da961ac">dftfe::dftParameters</a></li>
+<li>state&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a92f0c297eb4bf18aabc413b2b698c5af">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>stressRelaxTol&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a21f6d95865a474ee1877d0ffe6bb5607">dftfe::dftParameters</a></li>
+<li>submatrix_column&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac8bdfe5c541d0464e16ed95c56b00e0">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>submatrix_row&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8d0ce8a69e77fa11614929042bd3e276">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>subspaceRotDofsBlockSize&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5e290b67a03d5243ba31d215be254e4c">dftfe::dftParameters</a></li>
+<li>symbol&#160;:&#160;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html#ad68eca304b2068af76052ea80b7e19cc">dftfe::pseudoUtils::Element</a></li>
+<li>symmetryPtr&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a39be18d50506c560491d09d8be7ce7fc">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>symmMat&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a290a69bbe903b6609d89e6511b83cf25">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>symmUnderGroup&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a46466852e99f377c56a1c34704fa7e4a">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_t.html b/functions_vars_t.html
new file mode 100644
index 000000000..02dbe69df
--- /dev/null
+++ b/functions_vars_t.html
@@ -0,0 +1,107 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
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+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_t" name="index_t"></a>- t -</h3><ul>
+<li>tempCellGradientsBlock&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a228ab89933cd47940c6f08960db2a8cd">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempCellGradientsBlock2&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a4d30aed0667d4d5a4d6599d8f5aa7097">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempCellMatrixBlock&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#adfe8a8befcd60346d266771f7a7fd34a">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempCellNodalData&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#acc268d98b40e5f269e206a868430aa68">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempCellValuesBlock&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#ab22a3238bb47ebd6aae92ab85b149925">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempControllerTypeBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ae22f7484bbfe9eff7d43ffe7958606cb">dftfe::dftParameters</a></li>
+<li>tempHamMatrixImagBlock&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a3f7298b2fb596a56e02e902f8d1ad3db">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>tempHamMatrixRealBlock&#160;:&#160;<a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a36d1332e1047956727ef4ba6fe753f9d">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></li>
+<li>tempQuadratureGradientsData&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9e2e8d2e8e874783a09ba5a22a2483da">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>tempQuadratureGradientsDataNonAffine&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#aecfc883a9da0d63b45f3f2357a39e936">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>thermostatTimeConstantBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5a023d54f4b97002a7c777509cc460c1">dftfe::dftParameters</a></li>
+<li>this_mpi_process&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a6795bd86340932e093734407d7fbb380">dftfe::cgPRPNonLinearSolver</a>, <a class="el" href="classdftfe_1_1dealii_linear_solver.html#aa74cf02cb97cbd6e16b30f614570c594">dftfe::dealiiLinearSolver</a>, <a class="el" href="classdftfe_1_1dft_class.html#ae96dd08c6eb726f53ed6a7d58e9125be">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1force_class.html#a44d2837f1e5f4fb39f29ac82c43d31ed">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1geo_opt_cell.html#af6650f4b024049748d224b01f68e0166">dftfe::geoOptCell</a>, <a class="el" href="classdftfe_1_1geo_opt_ion.html#a682487493133d34d190405fd6fc7630c">dftfe::geoOptIon</a>, <a class="el" href="classdftfe_1_1kerker_solver_problem.html#abe4425e156034c37dfa830d692840265">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html#a0f6163c24043b2bd3db70e8172bac510">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1mesh_movement_class.html#a3656cf4f689d2025fd4c5dbc8da87a7e">dftfe::meshMovementClass</a>, <a class="el" href="classdftfe_1_1poisson_solver_problem.html#af3b44da31ac6d0225db855250722c92a">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a>, <a class="el" href="classdftfe_1_1_process_grid.html#af9a5841fc68f1977ce209095726d5e06">dftfe::ProcessGrid</a>, <a class="el" href="classdftfe_1_1symmetry_class.html#af63a8a4d81770793af41defa7a8b74e2">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a>, <a class="el" href="classdftfe_1_1triangulation_manager.html#a58a4dc9645a643fc91f99882e12e9692">dftfe::triangulationManager</a>, <a class="el" href="classdftfe_1_1vself_bins_manager.html#af41dd68b7d4bda12037b4bd652e4af19">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></li>
+<li>this_process_column&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a332830e158b698289d1ced6f97cb212f">dftfe::ProcessGrid</a></li>
+<li>this_process_row&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a3e1a43e08f7254b408e008fb39e0a352">dftfe::ProcessGrid</a></li>
+<li>timeReversal&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad892483cedcc119fae135e785869beb0">dftfe::dftParameters</a></li>
+<li>timeStepBOMD&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a606916170785aa3470a84322100be401">dftfe::dftParameters</a></li>
+<li>toleranceKinetic&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad848edfd3de5ed1e1890565fd2d79663">dftfe::dftParameters</a></li>
+<li>topfrac&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a6bf721c3fe4e6bcfad460e6eabd99cfe">dftfe::dftParameters</a></li>
+<li>TotalImages&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#af0da06ffc63762055c41b44342424622">dftfe::dftParameters</a></li>
+<li>totPoints&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#ad99163d42de55e3611d84bc6c82fa3b4">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>translation&#160;:&#160;<a class="el" href="classdftfe_1_1symmetry_class.html#a0bf8137b0bf69eacd60417cc53a3f83e">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>TVal&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a7cc2b83e99ac1faecfa02ce8bea846ff">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/functions_vars_u.html b/functions_vars_u.html
new file mode 100644
index 000000000..2ff1486f0
--- /dev/null
+++ b/functions_vars_u.html
@@ -0,0 +1,104 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
+
+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_u" name="index_u"></a>- u -</h3><ul>
+<li>uplo&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad47f6241046a290b56afe3015f68d562">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>useDCCL&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a341353c0f29e842541c36d37736bfbcb">dftfe::dftParameters</a></li>
+<li>useDensityMatrixPerturbationRankUpdates&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#abafa118ebce2caee310f26902b548a83">dftfe::dftParameters</a></li>
+<li>useDevice&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#abedadd43c574cee4d2a731659ecd1b8d">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1run_parameters.html#a7279888ba717ef9d7cd68f0c45f3bfc0">dftfe::runParameters</a></li>
+<li>useDeviceDirectAllReduce&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a0a584f99f20df9cd76aeb2b718652bcd">dftfe::dftParameters</a></li>
+<li>useELPA&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a7f58747474f485c64f6793550b0ddcb3">dftfe::dftParameters</a></li>
+<li>useELPADeviceKernel&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ad91b4178dfc161875564aff8d47a2b9b">dftfe::dftParameters</a></li>
+<li>useFlatTopGenerator&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#adb98f25931bbaf8de75083dc2e6f7b33">dftfe::dftParameters</a></li>
+<li>useMeshSizesFromAtomsFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aa36dcdd671fb3cf8b09c088cc74fa65c">dftfe::dftParameters</a></li>
+<li>useMixedPrecCGS_O&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aaf58230e59c5d155c0a4d841e768f44c">dftfe::dftParameters</a></li>
+<li>useMixedPrecCGS_SR&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#aea8caf1c9c7ede3402edd1ee12ad1436">dftfe::dftParameters</a></li>
+<li>useMixedPrecCheby&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a4709454ee314715801c9abe2def8a908">dftfe::dftParameters</a></li>
+<li>useMixedPrecCommunOnlyXTHXCGSO&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac12986180a7830b5cc1d21644c0cd571">dftfe::dftParameters</a></li>
+<li>useMixedPrecSubspaceRotRR&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#adaa5ba04d6ae96ab175927b1eb46c60f">dftfe::dftParameters</a></li>
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+</ul>
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@@ -0,0 +1,88 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_v" name="index_v"></a>- v -</h3><ul>
+<li>values&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a17d00924f0fcea84daf1de84d669654f">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>verbosity&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ac51c7e1ce7b785fcf261f89928c03162">dftfe::dftParameters</a>, <a class="el" href="classdftfe_1_1run_parameters.html#ab314512c525e384fc68e75d9346faaa4">dftfe::runParameters</a></li>
+<li>vselfGPU&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a28b2f9d1a812653fb910c48541270902">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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new file mode 100644
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+++ b/functions_vars_w.html
@@ -0,0 +1,97 @@
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
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+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_w" name="index_w"></a>- w -</h3><ul>
+<li>waveFunctionsVector&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a62829693307a8f5f028a3f70fc52d6ba">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>wfcBlockSize&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a5a10ed5eb0e0459582765f71b60a8754">dftfe::dftParameters</a></li>
+<li>work&#160;:&#160;<a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a09defcc09c77964515a883863d4db5d2">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></li>
+<li>writeBandsFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a8152a9ea257c85fcfc108cd05403eb54">dftfe::dftParameters</a></li>
+<li>writeDensityQuadData&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#afb5c7bf291da1511e7c78a877a14bf4c">dftfe::dftParameters</a></li>
+<li>writeDensitySolutionFields&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a9dd1b3d5cdf5735f88d0f197e952af6d">dftfe::dftParameters</a></li>
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+<li>writeLdosFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ab9aa148f1f1052e7bc7583363296d8ce">dftfe::dftParameters</a></li>
+<li>writeLocalizationLengths&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a53245e5390e98162efec089c9e1f2ea5">dftfe::dftParameters</a></li>
+<li>writePdosFile&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#a19ce296acdd83e90d39fad7b1d652416">dftfe::dftParameters</a></li>
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+<li>writeWfcSolutionFields&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#afcb13680c1238192eeb7684321b44770">dftfe::dftParameters</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/functions_vars_x.html b/functions_vars_x.html
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+++ b/functions_vars_x.html
@@ -0,0 +1,88 @@
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+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
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+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div class="SRStatus" id="NoMatches">No Matches</div>
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+</div>
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_x" name="index_x"></a>- x -</h3><ul>
+<li>xc_id&#160;:&#160;<a class="el" href="classdftfe_1_1dft_parameters.html#ae31688817ffb5b5dfb9ff5baa6587af7">dftfe::dftParameters</a></li>
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+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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new file mode 100644
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+++ b/functions_vars_z.html
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+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members - Variables</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all variables with links to the classes they belong to:</div>
+
+<h3><a id="index_z" name="index_z"></a>- z -</h3><ul>
+<li>z&#160;:&#160;<a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html#a57b522545ebb7f00ab8823658a5a4717">dftfe::pseudoUtils::Element</a></li>
+<li>zeroIndexVec&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a9f19fc44456e7d05d31fbb5876ee0768">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
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+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
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diff --git a/functions_w.html b/functions_w.html
new file mode 100644
index 000000000..6b61d3007
--- /dev/null
+++ b/functions_w.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+</ul>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<title>DFT-FE: Class Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+  $(function() { init_search(); });
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+     onmouseover="return searchBox.OnSearchSelectShow()"
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all class members with links to the classes they belong to:</div>
+
+<h3><a id="index__7E" name="index__7E"></a>- ~ -</h3><ul>
+<li>~BFGSNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#a0af0dce1ac0530187951b34d40dbe939">dftfe::BFGSNonLinearSolver</a></li>
+<li>~cgPRPNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#a2d423b349da3e8ef803f704c0aa7d1f5">dftfe::cgPRPNonLinearSolver</a></li>
+<li>~chebyshevOrthogonalizedSubspaceIterationSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#ab48a466ffbe1cdfdd2662e821dcdd286">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></li>
+<li>~constraintMatrixInfo()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html#afd96470c437cb192b72b41ffe423835d">dftfe::dftUtils::constraintMatrixInfo</a></li>
+<li>~dftBase()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_base.html#a4dafda7f84155a31232f9f486c007988">dftfe::dftBase</a></li>
+<li>~dftClass()&#160;:&#160;<a class="el" href="classdftfe_1_1dft_class.html#a4b4f091db0ae2c72fcdf4a4b205372cf">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></li>
+<li>~dftfeWrapper()&#160;:&#160;<a class="el" href="classdftfe_1_1dftfe_wrapper.html#acdb094872fec08447e6d508bea09549f">dftfe::dftfeWrapper</a></li>
+<li>~eigenSolverClass()&#160;:&#160;<a class="el" href="classdftfe_1_1eigen_solver_class.html#a2cfd349bac52c217c964afd00410ca9a">dftfe::eigenSolverClass</a></li>
+<li>~elpaScalaManager()&#160;:&#160;<a class="el" href="classdftfe_1_1elpa_scala_manager.html#af581fa155fe65e25a5c2949a48fbf30f">dftfe::elpaScalaManager</a></li>
+<li>~excDensityGGAClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html#a9c1b9d85b9fa1912d29f603ceed2db33">dftfe::excDensityGGAClass</a></li>
+<li>~excDensityLDAClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html#a27c8a894cc14c5db9c25fec22939b47c">dftfe::excDensityLDAClass</a></li>
+<li>~excManager()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_manager.html#a2c1c882fed406b750f88144231cc5a9b">dftfe::excManager</a></li>
+<li>~excWavefunctionBaseClass()&#160;:&#160;<a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html#a98e3d223e71bb66fa177c753601b73ba">dftfe::excWavefunctionBaseClass</a></li>
+<li>~FEBasisOperations()&#160;:&#160;<a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html#a3536f38c5667cfdac1718efdc70f162d">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></li>
+<li>~LBFGSNonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#adbf97527c3394b91e07ad0012376f4ab">dftfe::LBFGSNonLinearSolver</a></li>
+<li>~MemoryStorage()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html#a5a81d138956b331642b19958251138e2">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></li>
+<li>~meshMovementClass()&#160;:&#160;<a class="el" href="classdftfe_1_1mesh_movement_class.html#a7b3820b3fbf12ddc1a497557c9a2a789">dftfe::meshMovementClass</a></li>
+<li>~MPIPatternP2P()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html#a0cf00e673b5fa956e42fdcb52165404b">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></li>
+<li>~MPIRequestersBase()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_base.html#a181c8cb807d38305dafb0eeb3ef92308">dftfe::utils::mpi::MPIRequestersBase</a></li>
+<li>~MultiVector()&#160;:&#160;<a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#a87a40ed298ce1f602e794a4e64b20981">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></li>
+<li>~nonLinearSolver()&#160;:&#160;<a class="el" href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">dftfe::nonLinearSolver</a></li>
+<li>~nonlinearSolverProblem()&#160;:&#160;<a class="el" href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">dftfe::nonlinearSolverProblem</a></li>
+<li>~operatorDFTClass()&#160;:&#160;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html#a9eed6c9d44eacadf603bc9bb5bda6cc8">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></li>
+<li>~OptimizedIndexSet()&#160;:&#160;<a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html#a7131d9ad589b09d6429b530d8f037c35">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></li>
+<li>~ProcessGrid()&#160;:&#160;<a class="el" href="classdftfe_1_1_process_grid.html#a89ae9102265a4950855f93db673fef17">dftfe::ProcessGrid</a></li>
+<li>~triangulationManager()&#160;:&#160;<a class="el" href="classdftfe_1_1triangulation_manager.html#aeeeb378e19dc801a35671951bbfb9a66">dftfe::triangulationManager</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/geo_opt_cell_8h.html b/geo_opt_cell_8h.html
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+<title>DFT-FE: workspace/include/geoOptCell.h File Reference</title>
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+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
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+<div class="header">
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+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">geoOptCell.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="constants_8h_source.html">constants.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="nonlinear_solver_problem_8h_source.html">nonlinearSolverProblem.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="non_linear_solver_8h_source.html">nonLinearSolver.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_base_8h_source.html">dftBase.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dftfe_wrapper_8h_source.html">dftfeWrapper.h</a>&quot;</code><br />
+</div>
+<p><a href="geo_opt_cell_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">problem class for cell stress relaxation solver.  <a href="classdftfe_1_1geo_opt_cell.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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diff --git a/geo_opt_cell_8h_source.html b/geo_opt_cell_8h_source.html
new file mode 100644
index 000000000..0ce6f16d9
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+++ b/geo_opt_cell_8h_source.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div><!-- top -->
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+  <div class="headertitle"><div class="title">geoOptCell.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="geo_opt_cell_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef geoOptCell_H_</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define geoOptCell_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="nonlinear_solver_problem_8h.html">nonlinearSolverProblem.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &quot;<a class="code" href="non_linear_solver_8h.html">nonLinearSolver.h</a>&quot;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="dft_base_8h.html">dftBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="dftfe_wrapper_8h.html">dftfeWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * @brief problem class for cell stress relaxation solver.</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html">   32</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1geo_opt_cell.html">geoOptCell</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">    /** @brief Constructor.</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     *  @param _dftPtr pointer to dftClass</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     *  @param mpi_comm_parent parent mpi_communicator</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a9725a2266871b35b8d5535c5a3448ce2">   40</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#a9725a2266871b35b8d5535c5a3448ce2">geoOptCell</a>(<a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a> *       dftPtr,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>               <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>               <span class="keyword">const</span> <span class="keywordtype">bool</span>      restart = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment"></span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @brief initializes the data member d_relaxationFlags.</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#aef69c41c505114e8d698b13afd3c1e19">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#aef69c41c505114e8d698b13afd3c1e19">init</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">restartPath</a>);</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment"></span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * @brief calls the cell stress relaxation solver.</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * The Polak–Ribière nonlinear CG solver with secant based line search</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * is used for the stress relaxation.</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * @return int total geometry update calls</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a535b250bcee9c5f61a778238bd8a520a">   60</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#a535b250bcee9c5f61a778238bd8a520a">run</a>();</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment"></span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * @brief writes the current fem mesh.</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#ae033e40f4a9baf62f194329e87b43e21">   67</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#ae033e40f4a9baf62f194329e87b43e21">writeMesh</a>(std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">meshFileName</a>);</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment"></span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * @brief Obtain number of unknowns (depends on the stress relaxation constraint type).</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * @return int Number of unknowns.</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#ab7a19d891948b672f1549898ba1ab143">   75</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#ab7a19d891948b672f1549898ba1ab143">getNumberUnknowns</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment"></span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     * @brief Compute function gradient (stress).</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     * @param gradient STL vector for gradient values.</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#aeb71bf02a24e6b2e20de6bcf591ac0cf">   83</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#aeb71bf02a24e6b2e20de6bcf591ac0cf">gradient</a>(std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#aeb71bf02a24e6b2e20de6bcf591ac0cf">gradient</a>);</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment"></span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     * @brief Update the strain tensor epsilon.</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * The new strain tensor is epsilonNew= epsilon+ delta(epsilon). Since</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     * epsilon strain is already applied to the domain. The new strain to be</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * applied to the domain is epsilonNew*inv(epsilon)</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * @param solution delta(epsilon).</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#af2cf10b9c50558d82db94539ec927383">   95</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#af2cf10b9c50558d82db94539ec927383">update</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#a0b63235c81c90ac29c3cf07ff5b496d7">solution</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>                 computeStress      = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsInitialGuess</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment"></span> </div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     * @brief create checkpoint file for current domain bounding vectors and atomic coordinates.</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a889f90082046defab1e68c1ff044c5ce">  104</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#a889f90082046defab1e68c1ff044c5ce">save</a>();</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment"></span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     * @brief check for convergence.</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a88304029eedfadb7ba9f4c37f56e6932">  111</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#a88304029eedfadb7ba9f4c37f56e6932">isConverged</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span> </div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#aa92ad2dd7b55f1159002473d9419f8f1">  114</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#aa92ad2dd7b55f1159002473d9419f8f1">getMPICommunicator</a>();</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment"></span> </div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">    /// Not implemented</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a4c8bab0fb3292edf21e95b2f98ce6666">  118</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#a4c8bab0fb3292edf21e95b2f98ce6666">value</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">functionValue</a>);</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment"></span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">    /// Not implemented</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#ac89fb1efead7b14abc19cc67e5a719df">  122</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#ac89fb1efead7b14abc19cc67e5a719df">precondition</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>, <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#aeb71bf02a24e6b2e20de6bcf591ac0cf">gradient</a>);</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment"></span> </div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">    /// Not implemented</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a0b63235c81c90ac29c3cf07ff5b496d7">  126</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#a0b63235c81c90ac29c3cf07ff5b496d7">solution</a>(std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#a0b63235c81c90ac29c3cf07ff5b496d7">solution</a>);</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment"></span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">    /// Not implemented</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment"></span>    std::vector&lt;unsigned int&gt;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a9a68cbbd70a82f45996f1467c9ed0208">  130</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_cell.html#a9a68cbbd70a82f45996f1467c9ed0208">getUnknownCountFlag</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">    /// Relaxation flags which determine whether a particular stress component</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">    /// is to be relaxed or not.</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment"></span>    <span class="comment">//  The relaxation flags are determined based on the stress relaxation</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    <span class="comment">//  constraint type.</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a3b06b0e863475e7dbfb99ba914c48bfb">  137</a></span>    std::vector&lt;unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a3b06b0e863475e7dbfb99ba914c48bfb">d_relaxationFlags</a>;</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span> </div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#aac789c63ec9233e932960c417f8ea3a9">  139</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#aac789c63ec9233e932960c417f8ea3a9">d_restartPath</a>;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a74afc9a61133ea4fe2ceb3748e9b9af7">  140</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a74afc9a61133ea4fe2ceb3748e9b9af7">d_solverRestartPath</a>;</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a82b1268f5d9704970a98561787dcdbcb">  141</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a82b1268f5d9704970a98561787dcdbcb">d_isRestart</a>;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a058774f6262da2d80f361ad6b92bd8d1">  142</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a058774f6262da2d80f361ad6b92bd8d1">d_solverRestart</a>;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a2f922fd6b6d94bdeadb8962f8003cdd5">  143</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a2f922fd6b6d94bdeadb8962f8003cdd5">d_isScfRestart</a>;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a7903376e67369a376b85c0b07d5dc6fd">  144</a></span>    <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a7903376e67369a376b85c0b07d5dc6fd">d_solver</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">    /// total number of calls to update()</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#ab3da9ac4da6a018124fb452e47c773a0">  146</a></span><span class="comment"></span>    <span class="keywordtype">int</span>    <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#ab3da9ac4da6a018124fb452e47c773a0">d_totalUpdateCalls</a>;</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a12dbbce9ea2824adefec883a36ec786c">  147</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a12dbbce9ea2824adefec883a36ec786c">d_domainVolumeInitial</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">    /// current strain tensor applied on the domain</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a88bfe00b950cb384805654e042e25134">  149</a></span><span class="comment"></span>    dealii::Tensor&lt;2, 3, double&gt; <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a88bfe00b950cb384805654e042e25134">d_strainEpsilon</a>;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment"></span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">    /// pointer to dft class</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a59e3d8bc4c77148f9b9489fac2b9c06d">  152</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a> *                        <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a59e3d8bc4c77148f9b9489fac2b9c06d">d_dftPtr</a>;</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#ae0bce252b6520a3cc7369f56071a87f5">  153</a></span>    std::unique_ptr&lt;nonLinearSolver&gt; <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#ae0bce252b6520a3cc7369f56071a87f5">d_nonLinearSolverPtr</a>;</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment"></span> </div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">    /// parallel communication objects</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#ae7348b709510b4070a5dbbded9c55ee3">  156</a></span><span class="comment"></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>     <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#ae7348b709510b4070a5dbbded9c55ee3">mpi_communicator</a>;</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#afc0ae256aafc7e1efb012aa73e968e1a">  157</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#afc0ae256aafc7e1efb012aa73e968e1a">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#af6650f4b024049748d224b01f68e0166">  158</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#af6650f4b024049748d224b01f68e0166">this_mpi_process</a>;</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment"></span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">    /// conditional stream object</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_cell.html#a9979567120cc38ffe6732b36c7826a09">  161</a></span><span class="comment"></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1geo_opt_cell.html#a9979567120cc38ffe6732b36c7826a09">pcout</a>;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>  };</div>
+</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span> </div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span> </div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html"><div class="ttname"><a href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></div><div class="ttdoc">abstract base class for dft</div><div class="ttdef"><b>Definition</b> dftBase.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html">dftfe::geoOptCell</a></div><div class="ttdoc">problem class for cell stress relaxation solver.</div><div class="ttdef"><b>Definition</b> geoOptCell.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a058774f6262da2d80f361ad6b92bd8d1"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a058774f6262da2d80f361ad6b92bd8d1">dftfe::geoOptCell::d_solverRestart</a></div><div class="ttdeci">bool d_solverRestart</div><div class="ttdef"><b>Definition</b> geoOptCell.h:142</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a0b63235c81c90ac29c3cf07ff5b496d7"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a0b63235c81c90ac29c3cf07ff5b496d7">dftfe::geoOptCell::solution</a></div><div class="ttdeci">void solution(std::vector&lt; double &gt; &amp;solution)</div><div class="ttdoc">Not implemented.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a12dbbce9ea2824adefec883a36ec786c"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a12dbbce9ea2824adefec883a36ec786c">dftfe::geoOptCell::d_domainVolumeInitial</a></div><div class="ttdeci">double d_domainVolumeInitial</div><div class="ttdef"><b>Definition</b> geoOptCell.h:147</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a2f922fd6b6d94bdeadb8962f8003cdd5"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a2f922fd6b6d94bdeadb8962f8003cdd5">dftfe::geoOptCell::d_isScfRestart</a></div><div class="ttdeci">bool d_isScfRestart</div><div class="ttdef"><b>Definition</b> geoOptCell.h:143</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a3b06b0e863475e7dbfb99ba914c48bfb"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a3b06b0e863475e7dbfb99ba914c48bfb">dftfe::geoOptCell::d_relaxationFlags</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_relaxationFlags</div><div class="ttdef"><b>Definition</b> geoOptCell.h:137</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a4c8bab0fb3292edf21e95b2f98ce6666"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a4c8bab0fb3292edf21e95b2f98ce6666">dftfe::geoOptCell::value</a></div><div class="ttdeci">void value(std::vector&lt; double &gt; &amp;functionValue)</div><div class="ttdoc">Not implemented.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a535b250bcee9c5f61a778238bd8a520a"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a535b250bcee9c5f61a778238bd8a520a">dftfe::geoOptCell::run</a></div><div class="ttdeci">int run()</div><div class="ttdoc">calls the cell stress relaxation solver.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a59e3d8bc4c77148f9b9489fac2b9c06d"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a59e3d8bc4c77148f9b9489fac2b9c06d">dftfe::geoOptCell::d_dftPtr</a></div><div class="ttdeci">dftBase * d_dftPtr</div><div class="ttdoc">pointer to dft class</div><div class="ttdef"><b>Definition</b> geoOptCell.h:152</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a74afc9a61133ea4fe2ceb3748e9b9af7"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a74afc9a61133ea4fe2ceb3748e9b9af7">dftfe::geoOptCell::d_solverRestartPath</a></div><div class="ttdeci">std::string d_solverRestartPath</div><div class="ttdef"><b>Definition</b> geoOptCell.h:140</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a7903376e67369a376b85c0b07d5dc6fd"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a7903376e67369a376b85c0b07d5dc6fd">dftfe::geoOptCell::d_solver</a></div><div class="ttdeci">int d_solver</div><div class="ttdef"><b>Definition</b> geoOptCell.h:144</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a82b1268f5d9704970a98561787dcdbcb"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a82b1268f5d9704970a98561787dcdbcb">dftfe::geoOptCell::d_isRestart</a></div><div class="ttdeci">bool d_isRestart</div><div class="ttdef"><b>Definition</b> geoOptCell.h:141</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a88304029eedfadb7ba9f4c37f56e6932"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a88304029eedfadb7ba9f4c37f56e6932">dftfe::geoOptCell::isConverged</a></div><div class="ttdeci">bool isConverged() const</div><div class="ttdoc">check for convergence.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a889f90082046defab1e68c1ff044c5ce"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a889f90082046defab1e68c1ff044c5ce">dftfe::geoOptCell::save</a></div><div class="ttdeci">void save()</div><div class="ttdoc">create checkpoint file for current domain bounding vectors and atomic coordinates.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a88bfe00b950cb384805654e042e25134"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a88bfe00b950cb384805654e042e25134">dftfe::geoOptCell::d_strainEpsilon</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, double &gt; d_strainEpsilon</div><div class="ttdoc">current strain tensor applied on the domain</div><div class="ttdef"><b>Definition</b> geoOptCell.h:149</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a9725a2266871b35b8d5535c5a3448ce2"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a9725a2266871b35b8d5535c5a3448ce2">dftfe::geoOptCell::geoOptCell</a></div><div class="ttdeci">geoOptCell(dftBase *dftPtr, const MPI_Comm &amp;mpi_comm_parent, const bool restart=false)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a9979567120cc38ffe6732b36c7826a09"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a9979567120cc38ffe6732b36c7826a09">dftfe::geoOptCell::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdoc">conditional stream object</div><div class="ttdef"><b>Definition</b> geoOptCell.h:161</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_a9a68cbbd70a82f45996f1467c9ed0208"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#a9a68cbbd70a82f45996f1467c9ed0208">dftfe::geoOptCell::getUnknownCountFlag</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; getUnknownCountFlag() const</div><div class="ttdoc">Not implemented.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_aa92ad2dd7b55f1159002473d9419f8f1"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#aa92ad2dd7b55f1159002473d9419f8f1">dftfe::geoOptCell::getMPICommunicator</a></div><div class="ttdeci">const MPI_Comm &amp; getMPICommunicator()</div><div class="ttdoc">get MPI communicator.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_aac789c63ec9233e932960c417f8ea3a9"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#aac789c63ec9233e932960c417f8ea3a9">dftfe::geoOptCell::d_restartPath</a></div><div class="ttdeci">std::string d_restartPath</div><div class="ttdef"><b>Definition</b> geoOptCell.h:139</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_ab3da9ac4da6a018124fb452e47c773a0"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#ab3da9ac4da6a018124fb452e47c773a0">dftfe::geoOptCell::d_totalUpdateCalls</a></div><div class="ttdeci">int d_totalUpdateCalls</div><div class="ttdoc">total number of calls to update()</div><div class="ttdef"><b>Definition</b> geoOptCell.h:146</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_ab7a19d891948b672f1549898ba1ab143"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#ab7a19d891948b672f1549898ba1ab143">dftfe::geoOptCell::getNumberUnknowns</a></div><div class="ttdeci">unsigned int getNumberUnknowns() const</div><div class="ttdoc">Obtain number of unknowns (depends on the stress relaxation constraint type).</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_ac89fb1efead7b14abc19cc67e5a719df"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#ac89fb1efead7b14abc19cc67e5a719df">dftfe::geoOptCell::precondition</a></div><div class="ttdeci">void precondition(std::vector&lt; double &gt; &amp;s, const std::vector&lt; double &gt; &amp;gradient)</div><div class="ttdoc">Not implemented.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_ae033e40f4a9baf62f194329e87b43e21"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#ae033e40f4a9baf62f194329e87b43e21">dftfe::geoOptCell::writeMesh</a></div><div class="ttdeci">void writeMesh(std::string meshFileName)</div><div class="ttdoc">writes the current fem mesh.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_ae0bce252b6520a3cc7369f56071a87f5"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#ae0bce252b6520a3cc7369f56071a87f5">dftfe::geoOptCell::d_nonLinearSolverPtr</a></div><div class="ttdeci">std::unique_ptr&lt; nonLinearSolver &gt; d_nonLinearSolverPtr</div><div class="ttdef"><b>Definition</b> geoOptCell.h:153</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_ae7348b709510b4070a5dbbded9c55ee3"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#ae7348b709510b4070a5dbbded9c55ee3">dftfe::geoOptCell::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdoc">parallel communication objects</div><div class="ttdef"><b>Definition</b> geoOptCell.h:156</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_aeb71bf02a24e6b2e20de6bcf591ac0cf"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#aeb71bf02a24e6b2e20de6bcf591ac0cf">dftfe::geoOptCell::gradient</a></div><div class="ttdeci">void gradient(std::vector&lt; double &gt; &amp;gradient)</div><div class="ttdoc">Compute function gradient (stress).</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_aef69c41c505114e8d698b13afd3c1e19"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#aef69c41c505114e8d698b13afd3c1e19">dftfe::geoOptCell::init</a></div><div class="ttdeci">void init(const std::string &amp;restartPath)</div><div class="ttdoc">initializes the data member d_relaxationFlags.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_af2cf10b9c50558d82db94539ec927383"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#af2cf10b9c50558d82db94539ec927383">dftfe::geoOptCell::update</a></div><div class="ttdeci">void update(const std::vector&lt; double &gt; &amp;solution, const bool computeStress=true, const bool useSingleAtomSolutionsInitialGuess=false)</div><div class="ttdoc">Update the strain tensor epsilon.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_af6650f4b024049748d224b01f68e0166"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#af6650f4b024049748d224b01f68e0166">dftfe::geoOptCell::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> geoOptCell.h:158</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_cell_html_afc0ae256aafc7e1efb012aa73e968e1a"><div class="ttname"><a href="classdftfe_1_1geo_opt_cell.html#afc0ae256aafc7e1efb012aa73e968e1a">dftfe::geoOptCell::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> geoOptCell.h:157</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></div><div class="ttdoc">Abstract class for solver functions.</div><div class="ttdef"><b>Definition</b> nonlinearSolverProblem.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="adft_base_8h_html"><div class="ttname"><a href="dft_base_8h.html">dftBase.h</a></div></div>
+<div class="ttc" id="adftfe_wrapper_8h_html"><div class="ttname"><a href="dftfe_wrapper_8h.html">dftfeWrapper.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anon_linear_solver_8h_html"><div class="ttname"><a href="non_linear_solver_8h.html">nonLinearSolver.h</a></div></div>
+<div class="ttc" id="anonlinear_solver_problem_8h_html"><div class="ttname"><a href="nonlinear_solver_problem_8h.html">nonlinearSolverProblem.h</a></div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">geoOptIon.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="constants_8h_source.html">constants.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="nonlinear_solver_problem_8h_source.html">nonlinearSolverProblem.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="non_linear_solver_8h_source.html">nonLinearSolver.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_base_8h_source.html">dftBase.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dftfe_wrapper_8h_source.html">dftfeWrapper.h</a>&quot;</code><br />
+</div>
+<p><a href="geo_opt_ion_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">problem class for atomic force relaxation solver.  <a href="classdftfe_1_1geo_opt_ion.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
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+  <div class="headertitle"><div class="title">geoOptIon.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="geo_opt_ion_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef geoOptIon_H_</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define geoOptIon_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="nonlinear_solver_problem_8h.html">nonlinearSolverProblem.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &quot;<a class="code" href="non_linear_solver_8h.html">nonLinearSolver.h</a>&quot;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="dft_base_8h.html">dftBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="dftfe_wrapper_8h.html">dftfeWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * @brief problem class for atomic force relaxation solver.</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span> </div>
+<div class="foldopen" id="foldopen00033" data-start="{" data-end="};">
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html">   33</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1geo_opt_ion.html">geoOptIon</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">    /** @brief Constructor.</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     *  @param _dftPtr pointer to dftClass</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     *  @param mpi_comm_parent parent mpi_communicator</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#ae95c55c80eab3491fe60988fa22f75af">   41</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#ae95c55c80eab3491fe60988fa22f75af">geoOptIon</a>(<a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a> *       dftPtr,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>              <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>              <span class="keyword">const</span> <span class="keywordtype">bool</span>      restart = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment"></span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @brief initializes the data member d_relaxationFlags.</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#ac0981793678f96961d982e3db9580b93">   50</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#ac0981793678f96961d982e3db9580b93">init</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">restartPath</a>);</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment"></span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * @brief calls the atomic force relaxation solver.</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * Currently we have option of one solver: Polak–Ribière nonlinear CG solver</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * with secant based line search. In future releases, we will have more</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * options like BFGS solver.</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     * @return int total geometry update calls</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a75dbb301294056cd8e231513ffdb3984">   62</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a75dbb301294056cd8e231513ffdb3984">run</a>();</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment"></span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @brief Obtain number of unknowns (total number of force components to be relaxed).</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * @return int Number of unknowns.</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a83543f9a545ab663f5b080b4c2e7fb74">   70</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a83543f9a545ab663f5b080b4c2e7fb74">getNumberUnknowns</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment"></span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * @brief Compute function gradient (aka forces).</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * @param gradient STL vector for gradient values.</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a4432b75f262f587ced47c2ec74289968">   78</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a4432b75f262f587ced47c2ec74289968">gradient</a>(std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a4432b75f262f587ced47c2ec74289968">gradient</a>);</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment"></span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * @brief Update atomic positions.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     * @param solution displacement of the atoms with respect to their current position.</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     * The size of the solution vector is equal to the number of unknowns.</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#ac3241159eaff329289b6f0a78d84ebde">   87</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#ac3241159eaff329289b6f0a78d84ebde">update</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a513ee21951cdd9114752f43e6b045010">solution</a>,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeForces</a>      = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsInitialGuess</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment"></span> </div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * @brief create checkpoint file for current domain bounding vectors and atomic coordinates.</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#afd5d287723853e77bf8411904cecd8da">   96</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#afd5d287723853e77bf8411904cecd8da">save</a>();</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment"></span> </div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     * @brief check for convergence.</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a3a665f5b328cb5b01792664780bb2524">  103</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a3a665f5b328cb5b01792664780bb2524">isConverged</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a5f528a5c71d21eec9dcdf6466d42003e">  106</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a5f528a5c71d21eec9dcdf6466d42003e">getMPICommunicator</a>();</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment"></span> </div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">    /// not implemented</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#afdee89ce7340c9c604658b85a8ccf2d2">  110</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#afdee89ce7340c9c604658b85a8ccf2d2">value</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">functionValue</a>);</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment"></span> </div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">    /// not implemented</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a16e8a34fdb36346a775a400e8dc9909a">  114</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a16e8a34fdb36346a775a400e8dc9909a">precondition</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>, <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a4432b75f262f587ced47c2ec74289968">gradient</a>);</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment"></span> </div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">    /// not implemented</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a513ee21951cdd9114752f43e6b045010">  118</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a513ee21951cdd9114752f43e6b045010">solution</a>(std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a513ee21951cdd9114752f43e6b045010">solution</a>);</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment"></span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">    /// not implemented</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment"></span>    std::vector&lt;unsigned int&gt;</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a956ddc51474b65d51e631e2acb355bf3">  122</a></span>    <a class="code hl_function" href="classdftfe_1_1geo_opt_ion.html#a956ddc51474b65d51e631e2acb355bf3">getUnknownCountFlag</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span> </div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">    /// storage for relaxation flags and external force components for each</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">    /// global atom. each atom has three flags corresponding to three components</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">    /// (0- no relax, 1- relax) and three external force components</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#af8765c7e7469e61051882a8ba1afd98c">  128</a></span><span class="comment"></span>    std::vector&lt;unsigned int&gt;        <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#af8765c7e7469e61051882a8ba1afd98c">d_relaxationFlags</a>;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a27beac3d1bee61189811e30d1e39e6a6">  129</a></span>    std::vector&lt;double&gt;              <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a27beac3d1bee61189811e30d1e39e6a6">d_externalForceOnAtom</a>;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a36c7a42ed96589bedb556e5212798d4a">  130</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a36c7a42ed96589bedb556e5212798d4a">d_atomLocationsInitial</a>;</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#af6839e4278d65fbae7e7508b392e09e7">  131</a></span>    std::string                      <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#af6839e4278d65fbae7e7508b392e09e7">d_restartPath</a>;</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a93c3a778b9b34dbf34c7a2b17cec5e2f">  132</a></span>    std::string                      <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a93c3a778b9b34dbf34c7a2b17cec5e2f">d_solverRestartPath</a>;</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a6b353f6e55df8777d6ca0c718db54b87">  133</a></span>    <span class="keywordtype">bool</span>                             <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a6b353f6e55df8777d6ca0c718db54b87">d_isRestart</a>;</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a14127f79d0de5c60743d489906c2b55f">  134</a></span>    <span class="keywordtype">bool</span>                             <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a14127f79d0de5c60743d489906c2b55f">d_solverRestart</a>;</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a3df897fe10878115f14970e8a75182a3">  135</a></span>    <span class="keywordtype">bool</span>                             <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a3df897fe10878115f14970e8a75182a3">d_isScfRestart</a>;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a610b86dbd01b25c3031c0637b677ee28">  136</a></span>    <span class="keywordtype">int</span>                              <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a610b86dbd01b25c3031c0637b677ee28">d_solver</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">    /// maximum force component to be relaxed</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#aba5316a313daa4cebf9902d682d8c502">  138</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#aba5316a313daa4cebf9902d682d8c502">d_maximumAtomForceToBeRelaxed</a>;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment"></span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">    /// total number of calls to update()</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a3e89e99967abfaab25b8b65cd5366b64">  141</a></span><span class="comment"></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a3e89e99967abfaab25b8b65cd5366b64">d_totalUpdateCalls</a>;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment"></span> </div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">    /// pointer to dft class</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#aa90d910e25e037cdc0448c889e90814b">  144</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a> *                        <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#aa90d910e25e037cdc0448c889e90814b">d_dftPtr</a>;</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a60155b26ab4f7e4908d5fd51435f30d6">  145</a></span>    std::unique_ptr&lt;nonLinearSolver&gt; <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a60155b26ab4f7e4908d5fd51435f30d6">d_nonLinearSolverPtr</a>;</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment"></span> </div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">    /// parallel communication objects</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a62e16b8abf4499926af3b71ef686a3b3">  148</a></span><span class="comment"></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>     <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a62e16b8abf4499926af3b71ef686a3b3">mpi_communicator</a>;</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#abe281983d56f026ded3c833bfc9c3e9a">  149</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#abe281983d56f026ded3c833bfc9c3e9a">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a682487493133d34d190405fd6fc7630c">  150</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a682487493133d34d190405fd6fc7630c">this_mpi_process</a>;</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment"></span> </div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">    /// conditional stream object</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno"><a class="line" href="classdftfe_1_1geo_opt_ion.html#a7da83cd686146cc98a9ee22981336de8">  153</a></span><span class="comment"></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1geo_opt_ion.html#a7da83cd686146cc98a9ee22981336de8">pcout</a>;</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>  };</div>
+</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span> </div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html"><div class="ttname"><a href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></div><div class="ttdoc">abstract base class for dft</div><div class="ttdef"><b>Definition</b> dftBase.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html">dftfe::geoOptIon</a></div><div class="ttdoc">problem class for atomic force relaxation solver.</div><div class="ttdef"><b>Definition</b> geoOptIon.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a14127f79d0de5c60743d489906c2b55f"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a14127f79d0de5c60743d489906c2b55f">dftfe::geoOptIon::d_solverRestart</a></div><div class="ttdeci">bool d_solverRestart</div><div class="ttdef"><b>Definition</b> geoOptIon.h:134</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a16e8a34fdb36346a775a400e8dc9909a"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a16e8a34fdb36346a775a400e8dc9909a">dftfe::geoOptIon::precondition</a></div><div class="ttdeci">void precondition(std::vector&lt; double &gt; &amp;s, const std::vector&lt; double &gt; &amp;gradient)</div><div class="ttdoc">not implemented</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a27beac3d1bee61189811e30d1e39e6a6"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a27beac3d1bee61189811e30d1e39e6a6">dftfe::geoOptIon::d_externalForceOnAtom</a></div><div class="ttdeci">std::vector&lt; double &gt; d_externalForceOnAtom</div><div class="ttdef"><b>Definition</b> geoOptIon.h:129</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a36c7a42ed96589bedb556e5212798d4a"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a36c7a42ed96589bedb556e5212798d4a">dftfe::geoOptIon::d_atomLocationsInitial</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_atomLocationsInitial</div><div class="ttdef"><b>Definition</b> geoOptIon.h:130</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a3a665f5b328cb5b01792664780bb2524"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a3a665f5b328cb5b01792664780bb2524">dftfe::geoOptIon::isConverged</a></div><div class="ttdeci">bool isConverged() const</div><div class="ttdoc">check for convergence.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a3df897fe10878115f14970e8a75182a3"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a3df897fe10878115f14970e8a75182a3">dftfe::geoOptIon::d_isScfRestart</a></div><div class="ttdeci">bool d_isScfRestart</div><div class="ttdef"><b>Definition</b> geoOptIon.h:135</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a3e89e99967abfaab25b8b65cd5366b64"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a3e89e99967abfaab25b8b65cd5366b64">dftfe::geoOptIon::d_totalUpdateCalls</a></div><div class="ttdeci">int d_totalUpdateCalls</div><div class="ttdoc">total number of calls to update()</div><div class="ttdef"><b>Definition</b> geoOptIon.h:141</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a4432b75f262f587ced47c2ec74289968"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a4432b75f262f587ced47c2ec74289968">dftfe::geoOptIon::gradient</a></div><div class="ttdeci">void gradient(std::vector&lt; double &gt; &amp;gradient)</div><div class="ttdoc">Compute function gradient (aka forces).</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a513ee21951cdd9114752f43e6b045010"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a513ee21951cdd9114752f43e6b045010">dftfe::geoOptIon::solution</a></div><div class="ttdeci">void solution(std::vector&lt; double &gt; &amp;solution)</div><div class="ttdoc">not implemented</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a5f528a5c71d21eec9dcdf6466d42003e"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a5f528a5c71d21eec9dcdf6466d42003e">dftfe::geoOptIon::getMPICommunicator</a></div><div class="ttdeci">const MPI_Comm &amp; getMPICommunicator()</div><div class="ttdoc">get MPI communicator.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a60155b26ab4f7e4908d5fd51435f30d6"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a60155b26ab4f7e4908d5fd51435f30d6">dftfe::geoOptIon::d_nonLinearSolverPtr</a></div><div class="ttdeci">std::unique_ptr&lt; nonLinearSolver &gt; d_nonLinearSolverPtr</div><div class="ttdef"><b>Definition</b> geoOptIon.h:145</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a610b86dbd01b25c3031c0637b677ee28"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a610b86dbd01b25c3031c0637b677ee28">dftfe::geoOptIon::d_solver</a></div><div class="ttdeci">int d_solver</div><div class="ttdef"><b>Definition</b> geoOptIon.h:136</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a62e16b8abf4499926af3b71ef686a3b3"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a62e16b8abf4499926af3b71ef686a3b3">dftfe::geoOptIon::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdoc">parallel communication objects</div><div class="ttdef"><b>Definition</b> geoOptIon.h:148</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a682487493133d34d190405fd6fc7630c"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a682487493133d34d190405fd6fc7630c">dftfe::geoOptIon::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> geoOptIon.h:150</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a6b353f6e55df8777d6ca0c718db54b87"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a6b353f6e55df8777d6ca0c718db54b87">dftfe::geoOptIon::d_isRestart</a></div><div class="ttdeci">bool d_isRestart</div><div class="ttdef"><b>Definition</b> geoOptIon.h:133</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a75dbb301294056cd8e231513ffdb3984"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a75dbb301294056cd8e231513ffdb3984">dftfe::geoOptIon::run</a></div><div class="ttdeci">int run()</div><div class="ttdoc">calls the atomic force relaxation solver.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a7da83cd686146cc98a9ee22981336de8"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a7da83cd686146cc98a9ee22981336de8">dftfe::geoOptIon::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdoc">conditional stream object</div><div class="ttdef"><b>Definition</b> geoOptIon.h:153</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a83543f9a545ab663f5b080b4c2e7fb74"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a83543f9a545ab663f5b080b4c2e7fb74">dftfe::geoOptIon::getNumberUnknowns</a></div><div class="ttdeci">unsigned int getNumberUnknowns() const</div><div class="ttdoc">Obtain number of unknowns (total number of force components to be relaxed).</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a93c3a778b9b34dbf34c7a2b17cec5e2f"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a93c3a778b9b34dbf34c7a2b17cec5e2f">dftfe::geoOptIon::d_solverRestartPath</a></div><div class="ttdeci">std::string d_solverRestartPath</div><div class="ttdef"><b>Definition</b> geoOptIon.h:132</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_a956ddc51474b65d51e631e2acb355bf3"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#a956ddc51474b65d51e631e2acb355bf3">dftfe::geoOptIon::getUnknownCountFlag</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; getUnknownCountFlag() const</div><div class="ttdoc">not implemented</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_aa90d910e25e037cdc0448c889e90814b"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#aa90d910e25e037cdc0448c889e90814b">dftfe::geoOptIon::d_dftPtr</a></div><div class="ttdeci">dftBase * d_dftPtr</div><div class="ttdoc">pointer to dft class</div><div class="ttdef"><b>Definition</b> geoOptIon.h:144</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_aba5316a313daa4cebf9902d682d8c502"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#aba5316a313daa4cebf9902d682d8c502">dftfe::geoOptIon::d_maximumAtomForceToBeRelaxed</a></div><div class="ttdeci">double d_maximumAtomForceToBeRelaxed</div><div class="ttdoc">maximum force component to be relaxed</div><div class="ttdef"><b>Definition</b> geoOptIon.h:138</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_abe281983d56f026ded3c833bfc9c3e9a"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#abe281983d56f026ded3c833bfc9c3e9a">dftfe::geoOptIon::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> geoOptIon.h:149</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_ac0981793678f96961d982e3db9580b93"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#ac0981793678f96961d982e3db9580b93">dftfe::geoOptIon::init</a></div><div class="ttdeci">void init(const std::string &amp;restartPath)</div><div class="ttdoc">initializes the data member d_relaxationFlags.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_ac3241159eaff329289b6f0a78d84ebde"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#ac3241159eaff329289b6f0a78d84ebde">dftfe::geoOptIon::update</a></div><div class="ttdeci">void update(const std::vector&lt; double &gt; &amp;solution, const bool computeForces=true, const bool useSingleAtomSolutionsInitialGuess=false)</div><div class="ttdoc">Update atomic positions.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_ae95c55c80eab3491fe60988fa22f75af"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#ae95c55c80eab3491fe60988fa22f75af">dftfe::geoOptIon::geoOptIon</a></div><div class="ttdeci">geoOptIon(dftBase *dftPtr, const MPI_Comm &amp;mpi_comm_parent, const bool restart=false)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_af6839e4278d65fbae7e7508b392e09e7"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#af6839e4278d65fbae7e7508b392e09e7">dftfe::geoOptIon::d_restartPath</a></div><div class="ttdeci">std::string d_restartPath</div><div class="ttdef"><b>Definition</b> geoOptIon.h:131</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_af8765c7e7469e61051882a8ba1afd98c"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#af8765c7e7469e61051882a8ba1afd98c">dftfe::geoOptIon::d_relaxationFlags</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_relaxationFlags</div><div class="ttdef"><b>Definition</b> geoOptIon.h:128</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_afd5d287723853e77bf8411904cecd8da"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#afd5d287723853e77bf8411904cecd8da">dftfe::geoOptIon::save</a></div><div class="ttdeci">void save()</div><div class="ttdoc">create checkpoint file for current domain bounding vectors and atomic coordinates.</div></div>
+<div class="ttc" id="aclassdftfe_1_1geo_opt_ion_html_afdee89ce7340c9c604658b85a8ccf2d2"><div class="ttname"><a href="classdftfe_1_1geo_opt_ion.html#afdee89ce7340c9c604658b85a8ccf2d2">dftfe::geoOptIon::value</a></div><div class="ttdeci">void value(std::vector&lt; double &gt; &amp;functionValue)</div><div class="ttdoc">not implemented</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></div><div class="ttdoc">Abstract class for solver functions.</div><div class="ttdef"><b>Definition</b> nonlinearSolverProblem.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="adft_base_8h_html"><div class="ttname"><a href="dft_base_8h.html">dftBase.h</a></div></div>
+<div class="ttc" id="adftfe_wrapper_8h_html"><div class="ttname"><a href="dftfe_wrapper_8h.html">dftfeWrapper.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anon_linear_solver_8h_html"><div class="ttname"><a href="non_linear_solver_8h.html">nonLinearSolver.h</a></div></div>
+<div class="ttc" id="anonlinear_solver_problem_8h_html"><div class="ttname"><a href="nonlinear_solver_problem_8h.html">nonlinearSolverProblem.h</a></div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="constants_8h_source.html">constants.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_base_8h_source.html">dftBase.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dftfe_wrapper_8h_source.html">dftfeWrapper.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="geo_opt_cell_8h_source.html">geoOptCell.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="geo_opt_ion_8h_source.html">geoOptIon.h</a>&gt;</code><br />
+</div>
+<p><a href="geometry_optimization_class_8h_source.html">Go to the source code of this file.</a></p>
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+<a href="geometry_optimization_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author Nikhil Kodali</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef geometryOptimizationClass_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define geometryOptimizationClass_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="dft_base_8h.html">dftBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="dftfe_wrapper_8h.html">dftfeWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;<a class="code" href="geo_opt_cell_8h.html">geoOptCell.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="geo_opt_ion_8h.html">geoOptIon.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>{</div>
+<div class="foldopen" id="foldopen00031" data-start="{" data-end="};">
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html">   31</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1geometry_optimization_class.html">geometryOptimizationClass</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     * @brief geometryOptimizationClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     *  @param[in] dftBase *_dftBasePtr pointer to base class of dftClass</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     *  @param[in] mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#a05c3cfd77ad33cb7758b9a488ac0ed07">   41</a></span>    <a class="code hl_function" href="classdftfe_1_1geometry_optimization_class.html#a05c3cfd77ad33cb7758b9a488ac0ed07">geometryOptimizationClass</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>                              <span class="keyword">const</span> std::string restartFilesPath,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>                              <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>                              <span class="keyword">const</span> <span class="keywordtype">bool</span>        restart,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>                              <span class="keyword">const</span> <span class="keywordtype">int</span>         verbosity,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>                              <span class="keyword">const</span> <span class="keywordtype">bool</span>        useDevice);</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span> </div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#a8d8f59d0c7eb723eb69330d71edae3a2">   50</a></span>    <a class="code hl_function" href="classdftfe_1_1geometry_optimization_class.html#a8d8f59d0c7eb723eb69330d71edae3a2">init</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>, <span class="keyword">const</span> <span class="keywordtype">bool</span> useDevice);</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment"></span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * @brief runOpt:</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#a654861464517f6da7cb0be690bf1d2a7">   58</a></span>    <a class="code hl_function" href="classdftfe_1_1geometry_optimization_class.html#a654861464517f6da7cb0be690bf1d2a7">runOpt</a>();</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>    <span class="comment">// pointers to dft class and optimization classes</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#a73bd43a7fa34c6213159dc48b150cc7f">   62</a></span>    std::unique_ptr&lt;dftfeWrapper&gt; <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#a73bd43a7fa34c6213159dc48b150cc7f">d_dftfeWrapper</a>;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#aee795c99093b17544f4a01988ed8094d">   63</a></span>    std::unique_ptr&lt;geoOptIon&gt;    <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#aee795c99093b17544f4a01988ed8094d">d_geoOptIonPtr</a>;</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#aa2a0b2dc0b2a9a0d174e02103bbcc938">   64</a></span>    std::unique_ptr&lt;geoOptCell&gt;   <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#aa2a0b2dc0b2a9a0d174e02103bbcc938">d_geoOptCellPtr</a>;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#af69c46d30156aedc53c40bb2a8da9d8f">   65</a></span>    <a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a> *                     <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#af69c46d30156aedc53c40bb2a8da9d8f">d_dftPtr</a>;</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    <span class="comment">// restart parameters</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#a8217db24c89ff2578923e29340cc4084">   68</a></span>    <span class="keyword">const</span> <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#a8217db24c89ff2578923e29340cc4084">d_isRestart</a>;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#a8e9828031bbaf8b69a58d03e02b26a02">   69</a></span>    <span class="keyword">const</span> std::string <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#a8e9828031bbaf8b69a58d03e02b26a02">d_restartFilesPath</a>;</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#a882cb5bee74f7e4ba3842d44c6202a94">   70</a></span>    <span class="keyword">const</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#a882cb5bee74f7e4ba3842d44c6202a94">d_verbosity</a>;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <span class="comment">// status parameters</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#a7ded5a973ea3f134964e89fc85f251f0">   72</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#ac05d0d69ed27ea93b416bcdd0db6f259">d_status</a>, <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#a7ded5a973ea3f134964e89fc85f251f0">d_cycle</a>, <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#aec8daebd141b1c1a08b2bc4a911c03ce">d_optMode</a>;</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>    <span class="comment">// parallel communication objects</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#a204f898de4b7824aa11027c018ab6076">   74</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#a204f898de4b7824aa11027c018ab6076">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <span class="comment">// conditional stream object</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1geometry_optimization_class.html#aca62620fb0d7e56e382c60b2c946cfd1">   77</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1geometry_optimization_class.html#aca62620fb0d7e56e382c60b2c946cfd1">pcout</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>  };</div>
+</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html"><div class="ttname"><a href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></div><div class="ttdoc">abstract base class for dft</div><div class="ttdef"><b>Definition</b> dftBase.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html">dftfe::geometryOptimizationClass</a></div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:32</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_a05c3cfd77ad33cb7758b9a488ac0ed07"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#a05c3cfd77ad33cb7758b9a488ac0ed07">dftfe::geometryOptimizationClass::geometryOptimizationClass</a></div><div class="ttdeci">geometryOptimizationClass(const std::string parameter_file, const std::string restartFilesPath, const MPI_Comm &amp;mpi_comm_parent, const bool restart, const int verbosity, const bool useDevice)</div><div class="ttdoc">geometryOptimizationClass constructor: copy data from dftparameters to the memebrs of molecularDynami...</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_a204f898de4b7824aa11027c018ab6076"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#a204f898de4b7824aa11027c018ab6076">dftfe::geometryOptimizationClass::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_a654861464517f6da7cb0be690bf1d2a7"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#a654861464517f6da7cb0be690bf1d2a7">dftfe::geometryOptimizationClass::runOpt</a></div><div class="ttdeci">void runOpt()</div><div class="ttdoc">runOpt:</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_a73bd43a7fa34c6213159dc48b150cc7f"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#a73bd43a7fa34c6213159dc48b150cc7f">dftfe::geometryOptimizationClass::d_dftfeWrapper</a></div><div class="ttdeci">std::unique_ptr&lt; dftfeWrapper &gt; d_dftfeWrapper</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:62</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_a7ded5a973ea3f134964e89fc85f251f0"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#a7ded5a973ea3f134964e89fc85f251f0">dftfe::geometryOptimizationClass::d_cycle</a></div><div class="ttdeci">int d_cycle</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:72</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_a8217db24c89ff2578923e29340cc4084"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#a8217db24c89ff2578923e29340cc4084">dftfe::geometryOptimizationClass::d_isRestart</a></div><div class="ttdeci">const bool d_isRestart</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:68</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_a882cb5bee74f7e4ba3842d44c6202a94"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#a882cb5bee74f7e4ba3842d44c6202a94">dftfe::geometryOptimizationClass::d_verbosity</a></div><div class="ttdeci">const int d_verbosity</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:70</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_a8d8f59d0c7eb723eb69330d71edae3a2"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#a8d8f59d0c7eb723eb69330d71edae3a2">dftfe::geometryOptimizationClass::init</a></div><div class="ttdeci">void init(const std::string parameter_file, const bool useDevice)</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_a8e9828031bbaf8b69a58d03e02b26a02"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#a8e9828031bbaf8b69a58d03e02b26a02">dftfe::geometryOptimizationClass::d_restartFilesPath</a></div><div class="ttdeci">const std::string d_restartFilesPath</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:69</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_aa2a0b2dc0b2a9a0d174e02103bbcc938"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#aa2a0b2dc0b2a9a0d174e02103bbcc938">dftfe::geometryOptimizationClass::d_geoOptCellPtr</a></div><div class="ttdeci">std::unique_ptr&lt; geoOptCell &gt; d_geoOptCellPtr</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:64</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_ac05d0d69ed27ea93b416bcdd0db6f259"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#ac05d0d69ed27ea93b416bcdd0db6f259">dftfe::geometryOptimizationClass::d_status</a></div><div class="ttdeci">int d_status</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:72</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_aca62620fb0d7e56e382c60b2c946cfd1"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#aca62620fb0d7e56e382c60b2c946cfd1">dftfe::geometryOptimizationClass::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:77</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_aec8daebd141b1c1a08b2bc4a911c03ce"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#aec8daebd141b1c1a08b2bc4a911c03ce">dftfe::geometryOptimizationClass::d_optMode</a></div><div class="ttdeci">int d_optMode</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:72</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_aee795c99093b17544f4a01988ed8094d"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#aee795c99093b17544f4a01988ed8094d">dftfe::geometryOptimizationClass::d_geoOptIonPtr</a></div><div class="ttdeci">std::unique_ptr&lt; geoOptIon &gt; d_geoOptIonPtr</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:63</div></div>
+<div class="ttc" id="aclassdftfe_1_1geometry_optimization_class_html_af69c46d30156aedc53c40bb2a8da9d8f"><div class="ttname"><a href="classdftfe_1_1geometry_optimization_class.html#af69c46d30156aedc53c40bb2a8da9d8f">dftfe::geometryOptimizationClass::d_dftPtr</a></div><div class="ttdeci">dftBase * d_dftPtr</div><div class="ttdef"><b>Definition</b> geometryOptimizationClass.h:65</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="adft_base_8h_html"><div class="ttname"><a href="dft_base_8h.html">dftBase.h</a></div></div>
+<div class="ttc" id="adftfe_wrapper_8h_html"><div class="ttname"><a href="dftfe_wrapper_8h.html">dftfeWrapper.h</a></div></div>
+<div class="ttc" id="ageo_opt_cell_8h_html"><div class="ttname"><a href="geo_opt_cell_8h.html">geoOptCell.h</a></div></div>
+<div class="ttc" id="ageo_opt_ion_8h_html"><div class="ttname"><a href="geo_opt_ion_8h.html">geoOptIon.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: File Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+     onmouseover="return searchBox.OnSearchSelectShow()"
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
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+</div>
+
+<div class="contents">
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+<li>dealiiLinearSolver_H_&#160;:&#160;<a class="el" href="dealii_linear_solver_8h.html#aa5b9cc07939b7ae9abf1fcfd3a86c7a9">dealiiLinearSolver.h</a></li>
+<li>DEVICE_API_CHECK&#160;:&#160;<a class="el" href="_device_exceptions_8cu_8h.html#a7af4832fd5ec8debc6777849ce590049">DeviceExceptions.cu.h</a>, <a class="el" href="_device_exceptions_8hip_8h.html#a7af4832fd5ec8debc6777849ce590049">DeviceExceptions.hip.h</a></li>
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+<li>DFTFE_Assert&#160;:&#160;<a class="el" href="_exceptions_8h.html#a62be5192be4135c752f0522f127bd3b8">Exceptions.h</a></li>
+<li>DFTFE_AssertWithMsg&#160;:&#160;<a class="el" href="_exceptions_8h.html#a2530a17dcdf9fe37ee288cf3f887e644">Exceptions.h</a></li>
+<li>dispersionCorrection_H_&#160;:&#160;<a class="el" href="dftd_8h.html#aa7b569d42313e3af67e206f868669dba">dftd.h</a></li>
+<li>MPICHECK&#160;:&#160;<a class="el" href="_exceptions_8h.html#a788dc5a587af46da3f3779520bd150c7">Exceptions.h</a></li>
+<li>omp_get_thread_num&#160;:&#160;<a class="el" href="oncv_class_8h.html#a889ec205c635b219999c761b28cc39ba">oncvClass.h</a></li>
+</ul>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: File Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+
+<div class="contents">
+<div class="textblock">Here is a list of all macros with links to the files they belong to:</div><ul>
+<li>dealiiLinearSolver_H_&#160;:&#160;<a class="el" href="dealii_linear_solver_8h.html#aa5b9cc07939b7ae9abf1fcfd3a86c7a9">dealiiLinearSolver.h</a></li>
+<li>DEVICE_API_CHECK&#160;:&#160;<a class="el" href="_device_exceptions_8cu_8h.html#a7af4832fd5ec8debc6777849ce590049">DeviceExceptions.cu.h</a>, <a class="el" href="_device_exceptions_8hip_8h.html#a7af4832fd5ec8debc6777849ce590049">DeviceExceptions.hip.h</a></li>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#typedef-members">Typedefs</a>  </div>
+  <div class="headertitle"><div class="title">headers.h File Reference</div></div>
+</div><!--header-->
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+
+<p><a href="headers_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="typedef-members" name="typedef-members"></a>
+Typedefs</h2></td></tr>
+<tr class="memitem:a6eb5a6a7b90fcfe5728075ad0ac84961" id="r_a6eb5a6a7b90fcfe5728075ad0ac84961"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elem_type</a> &gt; </td></tr>
+<tr class="memitem:a6eb5a6a7b90fcfe5728075ad0ac84961"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></td></tr>
+<tr class="separator:a6eb5a6a7b90fcfe5728075ad0ac84961"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:abf19fe9839b2896078b0f9991efa69a4" id="r_abf19fe9839b2896078b0f9991efa69a4"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </td></tr>
+<tr class="memitem:abf19fe9839b2896078b0f9991efa69a4"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#abf19fe9839b2896078b0f9991efa69a4">dftfe::distributedCPUMultiVec</a></td></tr>
+<tr class="separator:abf19fe9839b2896078b0f9991efa69a4"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/headers_8h_source.html b/headers_8h_source.html
new file mode 100644
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta name="generator" content="Doxygen 1.10.0"/>
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+<title>DFT-FE: workspace/include/headers.h Source File</title>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<!-- window showing the filter options -->
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">headers.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="headers_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author Shiva Rudraraju (2016), Phani Motamarri (2016), Sambit Das (2018)</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef headers_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define headers_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#ifndef DOXYGEN_SHOULD_SKIP_THIS</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="comment">// Include all deal.II header file</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#  include &lt;deal.II/base/conditional_ostream.h&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#  include &lt;deal.II/base/function.h&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#  include &lt;deal.II/base/logstream.h&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#  include &lt;deal.II/base/point.h&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#  include &lt;deal.II/base/quadrature.h&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">//#  include &lt;deal.II/base/quadrature_point_data.h&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#  include &lt;deal.II/base/table.h&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#  include &lt;deal.II/base/tensor_function.h&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#  include &lt;deal.II/base/timer.h&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#  include &lt;deal.II/base/utilities.h&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="preprocessor">#  include &lt;deal.II/distributed/grid_refinement.h&gt;</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="preprocessor">#  include &lt;deal.II/distributed/solution_transfer.h&gt;</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">#  include &lt;deal.II/distributed/tria.h&gt;</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="preprocessor">#  include &lt;deal.II/dofs/dof_accessor.h&gt;</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="preprocessor">#  include &lt;deal.II/dofs/dof_handler.h&gt;</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="preprocessor">#  include &lt;deal.II/dofs/dof_renumbering.h&gt;</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="preprocessor">#  include &lt;deal.II/dofs/dof_tools.h&gt;</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="preprocessor">#  include &lt;deal.II/fe/fe_q.h&gt;</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="preprocessor">#  include &lt;deal.II/fe/fe_system.h&gt;</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="preprocessor">#  include &lt;deal.II/fe/fe_values.h&gt;</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="preprocessor">#  include &lt;deal.II/fe/mapping_q1.h&gt;</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="preprocessor">#  include &lt;deal.II/grid/grid_generator.h&gt;</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="preprocessor">#  include &lt;deal.II/grid/grid_in.h&gt;</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="preprocessor">#  include &lt;deal.II/grid/grid_out.h&gt;</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="preprocessor">#  include &lt;deal.II/grid/grid_refinement.h&gt;</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="preprocessor">#  include &lt;deal.II/grid/grid_tools.h&gt;</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="preprocessor">#  include &lt;deal.II/grid/tria.h&gt;</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="preprocessor">#  include &lt;deal.II/grid/tria_accessor.h&gt;</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="preprocessor">#  include &lt;deal.II/grid/tria_iterator.h&gt;</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="preprocessor">#  include &lt;deal.II/lac/affine_constraints.h&gt;</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="preprocessor">#  include &lt;deal.II/lac/exceptions.h&gt;</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="preprocessor">#  include &lt;deal.II/lac/full_matrix.h&gt;</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="preprocessor">#  include &lt;deal.II/lac/la_parallel_vector.h&gt;</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="preprocessor">#  include &lt;deal.II/lac/lapack_full_matrix.h&gt;</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="preprocessor">#  include &lt;deal.II/lac/precondition.h&gt;</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="preprocessor">#  include &lt;deal.II/lac/solver_cg.h&gt;</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="preprocessor">#  include &lt;deal.II/lac/solver_gmres.h&gt;</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="preprocessor">#  include &lt;deal.II/lac/vector.h&gt;</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="preprocessor">#  include &lt;deal.II/matrix_free/fe_evaluation.h&gt;</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="preprocessor">#  include &lt;deal.II/matrix_free/matrix_free.h&gt;</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="preprocessor">#  include &lt;deal.II/numerics/data_out.h&gt;</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="preprocessor">#  include &lt;deal.II/numerics/error_estimator.h&gt;</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="preprocessor">#  include &lt;deal.II/numerics/matrix_tools.h&gt;</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="preprocessor">#  include &lt;deal.II/numerics/vector_tools.h&gt;</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="preprocessor">#  ifdef USE_PETSC</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="preprocessor">#    include &lt;deal.II/lac/slepc_solver.h&gt;</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="preprocessor">#  include &lt;deal.II/base/config.h&gt;</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="preprocessor">#  include &lt;deal.II/base/smartpointer.h&gt;</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="preprocessor">#  include &lt;deal.II/base/types.h&gt;</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="preprocessor">#  include &lt;<a class="code" href="dftfe_data_types_8h.html">dftfeDataTypes.h</a>&gt;</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="preprocessor">#  include &lt;<a class="code" href="_multi_vector_8h.html">MultiVector.h</a>&gt;</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span> </div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">// Include generic C++ headers</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="preprocessor">#  include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="preprocessor">#  include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="preprocessor">#  include &lt;fenv.h&gt;</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span> </div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="preprocessor">#endif </span><span class="comment">/* DOXYGEN_SHOULD_SKIP_THIS */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">// commonly used  typedefs used in dftfe go here</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>{</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> elem_type&gt;</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">   97</a></span>  <span class="keyword">using </span><a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a> =</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    dealii::LinearAlgebra::distributed::Vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elem_type</a>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>                                               dealii::MemorySpace::Host&gt;;</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span> </div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"><a class="line" href="namespacedftfe.html#abf19fe9839b2896078b0f9991efa69a4">  102</a></span>  <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">distributedCPUMultiVec</a> =</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>    <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>                                      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a>&gt;;</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="preprocessor">#ifdef DFTFE_WITH_DEVICE</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>  <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedDeviceVec</a> =</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>    <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>,</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>                                      <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;;</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span> </div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_multi_vector_8h_html"><div class="ttname"><a href="_multi_vector_8h.html">MultiVector.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a></div><div class="ttdoc">An class template to encapsulate a MultiVector. A MultiVector is a collection of  vectors belonging t...</div><div class="ttdef"><b>Definition</b> MultiVector.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adftfe_data_types_8h_html"><div class="ttname"><a href="dftfe_data_types_8h.html">dftfeDataTypes.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6eb5a6a7b90fcfe5728075ad0ac84961"><div class="ttname"><a href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></div><div class="ttdeci">dealii::LinearAlgebra::distributed::Vector&lt; elem_type, dealii::MemorySpace::Host &gt; distributedCPUVec</div><div class="ttdef"><b>Definition</b> headers.h:97</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">Class Hierarchy</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock">This inheritance list is sorted roughly, but not completely, alphabetically:</div><div class="directory">
+<div class="levels">[detail level <span onclick="javascript:dynsection.toggleLevel(1);">1</span><span onclick="javascript:dynsection.toggleLevel(2);">2</span><span onclick="javascript:dynsection.toggleLevel(3);">3</span>]</div><table class="directory">
+<tr id="row_0_" class="even"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_0_" class="arrow" onclick="dynsection.toggleFolder('0_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_base.html" target="_self">dftfe::AtomCenteredSphericalFunctionBase</a></td><td class="desc"></td></tr>
+<tr id="row_0_0_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_bessel.html" target="_self">dftfe::AtomCenteredSphericalFunctionBessel</a></td><td class="desc"></td></tr>
+<tr id="row_0_1_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_gaussian.html" target="_self">dftfe::AtomCenteredSphericalFunctionGaussian</a></td><td class="desc"></td></tr>
+<tr id="row_0_2_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_sinc.html" target="_self">dftfe::AtomCenteredSphericalFunctionSinc</a></td><td class="desc"></td></tr>
+<tr id="row_0_3_" class="odd" style="display:none;"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span id="arr_0_3_" class="arrow" onclick="dynsection.toggleFolder('0_3_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_spline.html" target="_self">dftfe::AtomCenteredSphericalFunctionSpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_3_0_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_core_density_spline.html" target="_self">dftfe::AtomCenteredSphericalFunctionCoreDensitySpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_3_1_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_local_potential_spline.html" target="_self">dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_3_2_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_projector_spline.html" target="_self">dftfe::AtomCenteredSphericalFunctionProjectorSpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_3_3_" class="odd" style="display:none;"><td class="entry"><span style="width:48px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_valence_density_spline.html" target="_self">dftfe::AtomCenteredSphericalFunctionValenceDensitySpline</a></td><td class="desc"></td></tr>
+<tr id="row_0_4_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_z_over_r.html" target="_self">dftfe::AtomCenteredSphericalFunctionZOverR</a></td><td class="desc"></td></tr>
+<tr id="row_0_5_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html" target="_self">dftfe::AtomPseudoWavefunctions</a></td><td class="desc"></td></tr>
+<tr id="row_1_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atom_centered_spherical_function_container.html" target="_self">dftfe::AtomCenteredSphericalFunctionContainer</a></td><td class="desc"></td></tr>
+<tr id="row_2_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_atomic_centered_non_local_operator.html" target="_self">dftfe::AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_3_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html" target="_self">dftfe::basis::FEBasisOperations&lt; ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_4_" class="even"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_4_" class="arrow" onclick="dynsection.toggleFolder('4_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html" target="_self">dftfe::dealiiLinearSolverProblem</a></td><td class="desc">Abstract class for linear solve problems to be used with the dealiiLinearSolver interface </td></tr>
+<tr id="row_4_0_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1kerker_solver_problem.html" target="_self">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td><td class="desc">Poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order for electrostatics </td></tr>
+<tr id="row_4_1_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1poisson_solver_problem.html" target="_self">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="desc">Poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. FEOrder template parameter is used in conjunction with FEOrderElectro to determine the order of the Gauss quadrature rule </td></tr>
+<tr id="row_5_" class="odd"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_5_" class="arrow" onclick="dynsection.toggleFolder('5_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_base.html" target="_self">dftfe::dftBase</a></td><td class="desc">Abstract base class for dft </td></tr>
+<tr id="row_5_0_" class="even" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_class.html" target="_self">dftfe::dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="desc">This class is the primary interface location of all other parts of the DFT-FE code for all steps involved in obtaining the Kohn-Sham DFT ground-state solution </td></tr>
+<tr id="row_6_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dftfe_wrapper.html" target="_self">dftfe::dftfeWrapper</a></td><td class="desc">Wrapper class for dftfe </td></tr>
+<tr id="row_7_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_parameters.html" target="_self">dftfe::dftParameters</a></td><td class="desc">Namespace which declares the input parameters and the functions to parse them from the input parameter file </td></tr>
+<tr id="row_8_" class="even"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_8_" class="arrow" onclick="dynsection.toggleFolder('8_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_utils_1_1_composite_data.html" target="_self">dftfe::dftUtils::CompositeData</a></td><td class="desc"></td></tr>
+<tr id="row_8_0_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_utils_1_1_quad_data_composite_write.html" target="_self">dftfe::dftUtils::QuadDataCompositeWrite</a></td><td class="desc"></td></tr>
+<tr id="row_9_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html" target="_self">dftfe::dftUtils::constraintMatrixInfo</a></td><td class="desc">Overloads dealii's distribute and distribute_local_to_global functions associated with constraints class. Stores the dealii's constraint matrix data into STL vectors for faster memory access costs </td></tr>
+<tr id="row_10_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_utils_1_1_m_p_i_write_on_file.html" target="_self">dftfe::dftUtils::MPIWriteOnFile</a></td><td class="desc"></td></tr>
+<tr id="row_11_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dft_utils_1_1_pool.html" target="_self">dftfe::dftUtils::Pool</a></td><td class="desc"></td></tr>
+<tr id="row_12_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dispersion_correction.html" target="_self">dftfe::dispersionCorrection</a></td><td class="desc">Calculates dispersion correction to energy, force and stress </td></tr>
+<tr id="row_13_" class="odd"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_13_" class="arrow" onclick="dynsection.toggleFolder('13_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1eigen_solver_class.html" target="_self">dftfe::eigenSolverClass</a></td><td class="desc">Base class for non-linear algebraic solver </td></tr>
+<tr id="row_13_0_" class="even" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html" target="_self">dftfe::chebyshevOrthogonalizedSubspaceIterationSolver</a></td><td class="desc">Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver </td></tr>
+<tr id="row_14_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1elpa_scala_manager.html" target="_self">dftfe::elpaScalaManager</a></td><td class="desc">Manager class for ELPA and ScaLAPACK </td></tr>
+<tr id="row_15_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1energy_calculator.html" target="_self">dftfe::energyCalculator</a></td><td class="desc">Calculates the ksdft problem total energy and its components </td></tr>
+<tr id="row_16_" class="even"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_16_" class="arrow" onclick="dynsection.toggleFolder('16_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_density_base_class.html" target="_self">dftfe::excDensityBaseClass</a></td><td class="desc"></td></tr>
+<tr id="row_16_0_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_density_g_g_a_class.html" target="_self">dftfe::excDensityGGAClass</a></td><td class="desc"></td></tr>
+<tr id="row_16_1_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_density_l_d_a_class.html" target="_self">dftfe::excDensityLDAClass</a></td><td class="desc"></td></tr>
+<tr id="row_17_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_manager.html" target="_self">dftfe::excManager</a></td><td class="desc"></td></tr>
+<tr id="row_18_" class="even"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_18_" class="arrow" onclick="dynsection.toggleFolder('18_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_wavefunction_base_class.html" target="_self">dftfe::excWavefunctionBaseClass</a></td><td class="desc"></td></tr>
+<tr id="row_18_0_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1exc_wavefunction_none_class.html" target="_self">dftfe::excWavefunctionNoneClass</a></td><td class="desc"></td></tr>
+<tr id="row_19_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1force_class.html" target="_self">dftfe::forceClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="desc">Computes configurational forces in KSDFT </td></tr>
+<tr id="row_20_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1geometry_optimization_class.html" target="_self">dftfe::geometryOptimizationClass</a></td><td class="desc"></td></tr>
+<tr id="row_21_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html" target="_self">dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_22_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html" target="_self">dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_23_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html" target="_self">dftfe::linearAlgebra::MultiVector&lt; ValueType, memorySpace &gt;</a></td><td class="desc">An class template to encapsulate a MultiVector. A MultiVector is a collection of <picture><source srcset="form_22_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N$" src="form_22.png"/></picture> vectors belonging to the same finite-dimensional vector space, where usual notion of vector size denotes the dimension of the vector space. Note that this in the mathematical sense and not in the sense of an multi-dimensional array.The MultiVector is stored contiguously with the vector index being the fastest index, or in other words a matrix of size <picture><source srcset="form_23_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M \times N$" src="form_23.png"/></picture> in row major format with <picture><source srcset="form_24_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M $" src="form_24.png"/></picture> denoting the dimension of the vector space (size of individual vector) </td></tr>
+<tr id="row_24_" class="even"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_24_" class="arrow" onclick="dynsection.toggleFolder('24_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1linear_solver.html" target="_self">dftfe::linearSolver</a></td><td class="desc">Abstract linear solver base class </td></tr>
+<tr id="row_24_0_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1dealii_linear_solver.html" target="_self">dftfe::dealiiLinearSolver</a></td><td class="desc">Dealii linear solver class wrapper </td></tr>
+<tr id="row_25_" class="odd"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_25_" class="arrow" onclick="dynsection.toggleFolder('25_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1mesh_movement_class.html" target="_self">dftfe::meshMovementClass</a></td><td class="desc">Base class to move triangulation vertices </td></tr>
+<tr id="row_25_0_" class="even" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html" target="_self">dftfe::meshMovementAffineTransform</a></td><td class="desc">Class to update triangulation under affine transformation </td></tr>
+<tr id="row_25_1_" class="even" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html" target="_self">dftfe::meshMovementGaussianClass</a></td><td class="desc">Class to move triangulation nodes using Gaussian functions attached to control points </td></tr>
+<tr id="row_26_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_mixing_scheme.html" target="_self">dftfe::MixingScheme</a></td><td class="desc">This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF </td></tr>
+<tr id="row_27_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1molecular_dynamics_class.html" target="_self">dftfe::molecularDynamicsClass</a></td><td class="desc"></td></tr>
+<tr id="row_28_" class="even"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_28_" class="arrow" onclick="dynsection.toggleFolder('28_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1non_linear_solver.html" target="_self">dftfe::nonLinearSolver</a></td><td class="desc">Base class for non-linear algebraic solver </td></tr>
+<tr id="row_28_0_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html" target="_self">dftfe::BFGSNonLinearSolver</a></td><td class="desc">Class implementing a modified BFGS optimization scheme </td></tr>
+<tr id="row_28_1_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html" target="_self">dftfe::LBFGSNonLinearSolver</a></td><td class="desc">Class implementing LBFGS optimzation method </td></tr>
+<tr id="row_28_2_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html" target="_self">dftfe::cgPRPNonLinearSolver</a></td><td class="desc">Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver </td></tr>
+<tr id="row_29_" class="odd"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_29_" class="arrow" onclick="dynsection.toggleFolder('29_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html" target="_self">dftfe::nonlinearSolverProblem</a></td><td class="desc">Abstract class for solver functions </td></tr>
+<tr id="row_29_0_" class="even" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1geo_opt_cell.html" target="_self">dftfe::geoOptCell</a></td><td class="desc">Problem class for cell stress relaxation solver </td></tr>
+<tr id="row_29_1_" class="even" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1geo_opt_ion.html" target="_self">dftfe::geoOptIon</a></td><td class="desc">Problem class for atomic force relaxation solver </td></tr>
+<tr id="row_29_2_" class="even" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html" target="_self">dftfe::nudgedElasticBandClass</a></td><td class="desc"></td></tr>
+<tr id="row_30_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1oncv_class.html" target="_self">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_31_" class="odd"><td class="entry"><span style="width:0px;display:inline-block;">&#160;</span><span id="arr_31_" class="arrow" onclick="dynsection.toggleFolder('31_')">&#9658;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1operator_d_f_t_class.html" target="_self">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td><td class="desc">Base class for building the DFT operator and the action of operator on a vector </td></tr>
+<tr id="row_31_0_" class="even" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html" target="_self">dftfe::KohnShamHamiltonianOperator&lt; memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_32_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_process_grid.html" target="_self">dftfe::ProcessGrid</a></td><td class="desc"></td></tr>
+<tr id="row_33_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html" target="_self">dftfe::pseudoUtils::Element</a></td><td class="desc"></td></tr>
+<tr id="row_34_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1pseudo_utils_1_1_periodic_table.html" target="_self">dftfe::pseudoUtils::PeriodicTable</a></td><td class="desc"></td></tr>
+<tr id="row_35_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1run_parameters.html" target="_self">dftfe::runParameters</a></td><td class="desc">Namespace which declares the input outer run parameters </td></tr>
+<tr id="row_36_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html" target="_self">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td><td class="desc">Scalapack wrapper adapted from dealii library and extended implementation to complex datatype </td></tr>
+<tr id="row_37_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1symmetry_class.html" target="_self">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td><td class="desc">Density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries </td></tr>
+<tr id="row_38_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1triangulation_manager.html" target="_self">dftfe::triangulationManager</a></td><td class="desc">This class generates and stores adaptive finite element meshes for the real-space dft problem </td></tr>
+<tr id="row_39_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_manager.html" target="_self">dftfe::utils::MemoryManager&lt; ValueType, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_40_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_manager_3_01_value_type_00_01_memory_space_1_1_h_o_s_t_01_4.html" target="_self">dftfe::utils::MemoryManager&lt; ValueType, MemorySpace::HOST &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_41_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_42_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer.html" target="_self">dftfe::utils::MemoryTransfer&lt; memorySpaceDst, memorySpaceSrc &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_43_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_transfer_3_01_memory_space_1_1_h_o_s_t_00_01_memory_space_1_1_h_o_s_t_01_4.html" target="_self">dftfe::utils::MemoryTransfer&lt; MemorySpace::HOST, MemorySpace::HOST &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_44_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_communicator_p2_p.html" target="_self">dftfe::utils::mpi::MPICommunicatorP2P&lt; ValueType, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_45_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html" target="_self">dftfe::utils::mpi::MPIPatternP2P&lt; memorySpace &gt;</a></td><td class="desc">A class template to store the communication pattern (i.e., which entries/nodes to receive from which processor and which entries/nodes to send to which processor) </td></tr>
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+<tr id="row_46_0_" class="odd" style="display:none;"><td class="entry"><span style="width:32px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_requesters_n_b_x.html" target="_self">dftfe::utils::mpi::MPIRequestersNBX</a></td><td class="desc"></td></tr>
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+<tr id="row_48_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type_3_01double_01_4.html" target="_self">dftfe::utils::mpi::singlePrecType&lt; double &gt;</a></td><td class="desc"></td></tr>
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+<tr id="row_50_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_m_p_i_communicator_p2_p_kernels.html" target="_self">dftfe::utils::MPICommunicatorP2PKernels&lt; ValueType, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_51_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html" target="_self">dftfe::utils::OptimizedIndexSet&lt; T &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_52_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1vself_bins_manager.html" target="_self">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td><td class="desc">Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. template parameter FEOrderElectro is the finite element polynomial order </td></tr>
+<tr id="row_53_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; dataTypes::number, dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_54_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; dataTypes::number, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_55_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; dftfe::global_size_type, dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_56_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; dftfe::global_size_type, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_57_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_58_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; double, memorySpace &gt;</a></td><td class="desc"></td></tr>
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+<tr id="row_60_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; size_type, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_61_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; typename dftfe::utils::mpi::singlePrecType&lt; ValueType &gt;::type, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_62_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; ValueTypeBasisCoeff, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_63_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html" target="_self">dftfe::utils::MemoryStorage&lt; ValueTypeBasisData, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_64_" class="even"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html" target="_self">dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt;</a></td><td class="desc"></td></tr>
+<tr id="row_65_" class="odd"><td class="entry"><span style="width:16px;display:inline-block;">&#160;</span><span class="icona"><span class="icon">C</span></span><a class="el" href="classdftfe_1_1utils_1_1_optimized_index_set.html" target="_self">dftfe::utils::OptimizedIndexSet&lt; global_size_type &gt;</a></td><td class="desc"></td></tr>
+</table>
+</div><!-- directory -->
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+  <div class="headertitle"><div class="title">DFT-FE : Density Functional Theory With Finite-Elements </div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><p><a class="anchor" id="md_workspace_2_r_e_a_d_m_e"></a></p>
+<h1><a class="anchor" id="autotoc_md0"></a>
+About</h1>
+<p>DFT-FE is a C++ code for materials modeling from first principles using Kohn-Sham density functional theory. The origins of DFT-FE were in the <a href="http://www-personal.umich.edu/~vikramg">Computational Materials Physics Group</a> at the University of Michigan, Ann Arbor, with Vikram Gavini, Professor of Mechanical Engineering and Materials Science &amp; Engineering, as the principal investigator broadly overseeing the effort. The current development efforts span across the <a href="http://www-personal.umich.edu/~vikramg">Computational Materials Physics Group</a> (Prof. Vikram Gavini, Dr. Sambit Das) at the University of Michigan and the <a href="http://cds.iisc.ac.in/faculty/phanim/">MATRIX lab</a> (Prof. Phani Motamarri) at the Indian Institute of Science.</p>
+<p>DFT-FE is based on an adaptive finite-element discretization that handles pseudopotential and all-electron calculations in the same framework, and incorporates scalable and efficient solvers for the solution of the Kohn-Sham equations. Importantly, DFT-FE can handle periodic, semi-periodic and non-periodic boundary conditions and general geometries. DFT-FE can be run on massively parallel many-core CPU and hybrid CPU-GPU architectures (tested up to ~200,000 cores on many-core CPUs and ~24,000 GPUs on hybrid CPU-GPU architectures). DFT-FE is capable of fast and accurate large-scale pseudopotential DFT calculations, reaching 50,000-100,000 electrons.</p>
+<h1><a class="anchor" id="autotoc_md1"></a>
+Installation instructions</h1>
+<p>DFT-FE code builds on top of the deal.II library for everything that has to do with finite elements, geometries, meshes, etc., and, through deal.II on p4est for parallel adaptive mesh handling. The steps to install the necessary dependencies and DFT-FE itself are described in the <em>Installation</em> section of the DFT-FE manual (compile doc/manual/manual.tex or download the development version manual <a href="https://github.com/dftfeDevelopers/dftfe/blob/manual/manual-develop.pdf">here</a>).</p>
+<p>We have created several shell based installation scripts for the development version of DFT-FE (<code>publicGithubDevelop</code> branch) on various machines:</p><ul>
+<li><a href="https://github.com/dftfeDevelopers/install_DFTFE/tree/frontierScript">OLCF Frontier</a></li>
+<li><a href="https://github.com/dftfeDevelopers/install_DFTFE/tree/perlmutterScript">NERSC Perlmutter</a></li>
+<li><a href="https://github.com/dftfeDevelopers/install_DFTFE/tree/polarisScript">ALCF Polaris</a></li>
+<li><a href="https://github.com/dftfeDevelopers/install_DFTFE/tree/greatlakesScript">UMICH Greatlakes</a></li>
+</ul>
+<h1><a class="anchor" id="autotoc_md2"></a>
+Running DFT-FE</h1>
+<p>Instructions on how to run DFT-FE including demo examples can also be found in the <em>Running DFT-FE</em> section of the manual (compile doc/manual/manual.tex or download the development version manual <a href="https://github.com/dftfeDevelopers/dftfe/blob/manual/manual-develop.pdf">here</a>). Beyond the demo examples in the manual, we also refer to our <a href="https://github.com/dftfeDevelopers/dftfe-benchmarks">benchmarks repository</a> which contains several accuracy and performance benchmarks on a range of system sizes.</p>
+<h1><a class="anchor" id="autotoc_md3"></a>
+Contributing to DFT-FE</h1>
+<p>Learn more about contributing to DFT-FE's development <a href="https://github.com/dftfeDevelopers/dftfe/wiki/Contributing">here</a>.</p>
+<h1><a class="anchor" id="autotoc_md4"></a>
+More information</h1>
+<ul>
+<li>See the official <a href="https://sites.google.com/umich.edu/dftfe">website</a> for information on code capabilities, appropriate referencing of the code, acknowledgements, and news related to DFT-FE.</li>
+<li>See Doxygen generated <a href="https://dftfedevelopers.github.io/dftfe/">documentation</a>.</li>
+<li>For questions about DFT-FE, installation, bugs, etc., use the <a href="https://groups.google.com/forum/#!forum/dftfe-user-group">DFT-FE discussion forum</a>.</li>
+<li>For latest news, updates, and release announcements about DFT-FE please send an email to <a href="#" onclick="location.href='mai'+'lto:'+'dft'+'-f'+'e.a'+'dm'+'in@'+'um'+'ich'+'.e'+'du'; return false;">dft-f<span class="obfuscator">.nosp@m.</span>e.ad<span class="obfuscator">.nosp@m.</span>min@u<span class="obfuscator">.nosp@m.</span>mich<span class="obfuscator">.nosp@m.</span>.edu</a>, and we will add you to our announcement mailing list.</li>
+<li>DFT-FE is primarily based on the <a href="http://www.dealii.org/">deal.II library</a>. If you have particular questions about deal.II, use the <a href="https://www.dealii.org/mail.html">deal.II discussion forum</a>.</li>
+<li>If you have specific questions about DFT-FE that are not suitable for the public and archived mailing lists, you can contact the following:<ul>
+<li>Phani Motamarri: <a href="#" onclick="location.href='mai'+'lto:'+'pha'+'ni'+'m@i'+'is'+'c.a'+'c.'+'in'; return false;">phani<span class="obfuscator">.nosp@m.</span>m@ii<span class="obfuscator">.nosp@m.</span>sc.ac<span class="obfuscator">.nosp@m.</span>.in</a></li>
+<li>Sambit Das: <a href="#" onclick="location.href='mai'+'lto:'+'dsa'+'mb'+'it@'+'um'+'ich'+'.e'+'du'; return false;">dsamb<span class="obfuscator">.nosp@m.</span>it@u<span class="obfuscator">.nosp@m.</span>mich.<span class="obfuscator">.nosp@m.</span>edu</a></li>
+<li>Vikram Gavini: <a href="#" onclick="location.href='mai'+'lto:'+'vik'+'ra'+'mg@'+'um'+'ich'+'.e'+'du'; return false;">vikra<span class="obfuscator">.nosp@m.</span>mg@u<span class="obfuscator">.nosp@m.</span>mich.<span class="obfuscator">.nosp@m.</span>edu</a></li>
+</ul>
+</li>
+<li>The following people have significantly contributed either in the past or current and advanced DFT-FE's goals: (All the underlying lists are in alphabetical order based on last name)<ul>
+<li>Mentors/Development leads<ul>
+<li>Dr. Sambit Das (University of Michigan Ann Arbor, USA)</li>
+<li>Prof. Vikram Gavini (University of Michigan Ann Arbor, USA)</li>
+<li>Prof. Phani Motamarri (Indian Institute of Science, India)</li>
+</ul>
+</li>
+<li>Principal developers <br  />
+<ul>
+<li>Dr. Sambit Das (University of Michigan Ann Arbor, USA)</li>
+<li>Prof. Phani Motamarri (Indian Institute of Science, India)</li>
+</ul>
+</li>
+</ul>
+</li>
+<li>A complete list of the many authors that have contributed to DFT-FE can be found at [authors](authors). <br  />
+</li>
+</ul>
+<h1><a class="anchor" id="autotoc_md5"></a>
+License</h1>
+<p>DFT-FE is published under <a href="https://github.com/dftfeDevelopers/dftfe/blob/publicGithubDevelop/LICENSE">LGPL v2.1 or newer</a>. </p>
+</div></div><!-- PageDoc -->
+<a href="doxygen_crawl.html"/>
+</div><!-- contents -->
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+ * Copyright (c) 2007 Ariel Flesler - aflesler ○ gmail • com | https://github.com/flesler
+ * Licensed under MIT
+ * @author Ariel Flesler
+ * @version 2.1.2
+ */
+;(function(f){"use strict";"function"===typeof define&&define.amd?define(["jquery"],f):"undefined"!==typeof module&&module.exports?module.exports=f(require("jquery")):f(jQuery)})(function($){"use strict";function n(a){return!a.nodeName||-1!==$.inArray(a.nodeName.toLowerCase(),["iframe","#document","html","body"])}function h(a){return $.isFunction(a)||$.isPlainObject(a)?a:{top:a,left:a}}var p=$.scrollTo=function(a,d,b){return $(window).scrollTo(a,d,b)};p.defaults={axis:"xy",duration:0,limit:!0};$.fn.scrollTo=function(a,d,b){"object"=== typeof d&&(b=d,d=0);"function"===typeof b&&(b={onAfter:b});"max"===a&&(a=9E9);b=$.extend({},p.defaults,b);d=d||b.duration;var u=b.queue&&1<b.axis.length;u&&(d/=2);b.offset=h(b.offset);b.over=h(b.over);return this.each(function(){function k(a){var k=$.extend({},b,{queue:!0,duration:d,complete:a&&function(){a.call(q,e,b)}});r.animate(f,k)}if(null!==a){var l=n(this),q=l?this.contentWindow||window:this,r=$(q),e=a,f={},t;switch(typeof e){case "number":case "string":if(/^([+-]=?)?\d+(\.\d+)?(px|%)?$/.test(e)){e= h(e);break}e=l?$(e):$(e,q);case "object":if(e.length===0)return;if(e.is||e.style)t=(e=$(e)).offset()}var v=$.isFunction(b.offset)&&b.offset(q,e)||b.offset;$.each(b.axis.split(""),function(a,c){var d="x"===c?"Left":"Top",m=d.toLowerCase(),g="scroll"+d,h=r[g](),n=p.max(q,c);t?(f[g]=t[m]+(l?0:h-r.offset()[m]),b.margin&&(f[g]-=parseInt(e.css("margin"+d),10)||0,f[g]-=parseInt(e.css("border"+d+"Width"),10)||0),f[g]+=v[m]||0,b.over[m]&&(f[g]+=e["x"===c?"width":"height"]()*b.over[m])):(d=e[m],f[g]=d.slice&& "%"===d.slice(-1)?parseFloat(d)/100*n:d);b.limit&&/^\d+$/.test(f[g])&&(f[g]=0>=f[g]?0:Math.min(f[g],n));!a&&1<b.axis.length&&(h===f[g]?f={}:u&&(k(b.onAfterFirst),f={}))});k(b.onAfter)}})};p.max=function(a,d){var b="x"===d?"Width":"Height",h="scroll"+b;if(!n(a))return a[h]-$(a)[b.toLowerCase()]();var b="client"+b,k=a.ownerDocument||a.document,l=k.documentElement,k=k.body;return Math.max(l[h],k[h])-Math.min(l[b],k[b])};$.Tween.propHooks.scrollLeft=$.Tween.propHooks.scrollTop={get:function(a){return $(a.elem)[a.prop]()}, set:function(a){var d=this.get(a);if(a.options.interrupt&&a._last&&a._last!==d)return $(a.elem).stop();var b=Math.round(a.now);d!==b&&($(a.elem)[a.prop](b),a._last=this.get(a))}};return p});
+/*!
+ PowerTip v1.3.1 (2018-04-15)
+ https://stevenbenner.github.io/jquery-powertip/
+ Copyright (c) 2018 Steven Benner (http://stevenbenner.com/).
+ Released under MIT license.
+ https://raw.github.com/stevenbenner/jquery-powertip/master/LICENSE.txt
+*/
+(function(root,factory){if(typeof define==="function"&&define.amd){define(["jquery"],factory)}else if(typeof module==="object"&&module.exports){module.exports=factory(require("jquery"))}else{factory(root.jQuery)}})(this,function($){var $document=$(document),$window=$(window),$body=$("body");var DATA_DISPLAYCONTROLLER="displayController",DATA_HASACTIVEHOVER="hasActiveHover",DATA_FORCEDOPEN="forcedOpen",DATA_HASMOUSEMOVE="hasMouseMove",DATA_MOUSEONTOTIP="mouseOnToPopup",DATA_ORIGINALTITLE="originalTitle",DATA_POWERTIP="powertip",DATA_POWERTIPJQ="powertipjq",DATA_POWERTIPTARGET="powertiptarget",EVENT_NAMESPACE=".powertip",RAD2DEG=180/Math.PI,MOUSE_EVENTS=["click","dblclick","mousedown","mouseup","mousemove","mouseover","mouseout","mouseenter","mouseleave","contextmenu"];var session={tooltips:null,isTipOpen:false,isFixedTipOpen:false,isClosing:false,tipOpenImminent:false,activeHover:null,currentX:0,currentY:0,previousX:0,previousY:0,desyncTimeout:null,closeDelayTimeout:null,mouseTrackingActive:false,delayInProgress:false,windowWidth:0,windowHeight:0,scrollTop:0,scrollLeft:0};var Collision={none:0,top:1,bottom:2,left:4,right:8};$.fn.powerTip=function(opts,arg){var targetElements=this,options,tipController;if(!targetElements.length){return targetElements}if($.type(opts)==="string"&&$.powerTip[opts]){return $.powerTip[opts].call(targetElements,targetElements,arg)}options=$.extend({},$.fn.powerTip.defaults,opts);tipController=new TooltipController(options);initTracking();targetElements.each(function elementSetup(){var $this=$(this),dataPowertip=$this.data(DATA_POWERTIP),dataElem=$this.data(DATA_POWERTIPJQ),dataTarget=$this.data(DATA_POWERTIPTARGET),title=$this.attr("title");if(!dataPowertip&&!dataTarget&&!dataElem&&title){$this.data(DATA_POWERTIP,title);$this.data(DATA_ORIGINALTITLE,title);$this.removeAttr("title")}$this.data(DATA_DISPLAYCONTROLLER,new DisplayController($this,options,tipController))});if(!options.manual){$.each(options.openEvents,function(idx,evt){if($.inArray(evt,options.closeEvents)>-1){targetElements.on(evt+EVENT_NAMESPACE,function elementToggle(event){$.powerTip.toggle(this,event)})}else{targetElements.on(evt+EVENT_NAMESPACE,function elementOpen(event){$.powerTip.show(this,event)})}});$.each(options.closeEvents,function(idx,evt){if($.inArray(evt,options.openEvents)<0){targetElements.on(evt+EVENT_NAMESPACE,function elementClose(event){$.powerTip.hide(this,!isMouseEvent(event))})}});targetElements.on("keydown"+EVENT_NAMESPACE,function elementKeyDown(event){if(event.keyCode===27){$.powerTip.hide(this,true)}})}return targetElements};$.fn.powerTip.defaults={fadeInTime:200,fadeOutTime:100,followMouse:false,popupId:"powerTip",popupClass:null,intentSensitivity:7,intentPollInterval:100,closeDelay:100,placement:"n",smartPlacement:false,offset:10,mouseOnToPopup:false,manual:false,openEvents:["mouseenter","focus"],closeEvents:["mouseleave","blur"]};$.fn.powerTip.smartPlacementLists={n:["n","ne","nw","s"],e:["e","ne","se","w","nw","sw","n","s","e"],s:["s","se","sw","n"],w:["w","nw","sw","e","ne","se","n","s","w"],nw:["nw","w","sw","n","s","se","nw"],ne:["ne","e","se","n","s","sw","ne"],sw:["sw","w","nw","s","n","ne","sw"],se:["se","e","ne","s","n","nw","se"],"nw-alt":["nw-alt","n","ne-alt","sw-alt","s","se-alt","w","e"],"ne-alt":["ne-alt","n","nw-alt","se-alt","s","sw-alt","e","w"],"sw-alt":["sw-alt","s","se-alt","nw-alt","n","ne-alt","w","e"],"se-alt":["se-alt","s","sw-alt","ne-alt","n","nw-alt","e","w"]};$.powerTip={show:function apiShowTip(element,event){if(isMouseEvent(event)){trackMouse(event);session.previousX=event.pageX;session.previousY=event.pageY;$(element).data(DATA_DISPLAYCONTROLLER).show()}else{$(element).first().data(DATA_DISPLAYCONTROLLER).show(true,true)}return element},reposition:function apiResetPosition(element){$(element).first().data(DATA_DISPLAYCONTROLLER).resetPosition();return element},hide:function apiCloseTip(element,immediate){var displayController;immediate=element?immediate:true;if(element){displayController=$(element).first().data(DATA_DISPLAYCONTROLLER)}else if(session.activeHover){displayController=session.activeHover.data(DATA_DISPLAYCONTROLLER)}if(displayController){displayController.hide(immediate)}return element},toggle:function apiToggle(element,event){if(session.activeHover&&session.activeHover.is(element)){$.powerTip.hide(element,!isMouseEvent(event))}else{$.powerTip.show(element,event)}return element}};$.powerTip.showTip=$.powerTip.show;$.powerTip.closeTip=$.powerTip.hide;function CSSCoordinates(){var me=this;me.top="auto";me.left="auto";me.right="auto";me.bottom="auto";me.set=function(property,value){if($.isNumeric(value)){me[property]=Math.round(value)}}}function DisplayController(element,options,tipController){var hoverTimer=null,myCloseDelay=null;function openTooltip(immediate,forceOpen){cancelTimer();if(!element.data(DATA_HASACTIVEHOVER)){if(!immediate){session.tipOpenImminent=true;hoverTimer=setTimeout(function intentDelay(){hoverTimer=null;checkForIntent()},options.intentPollInterval)}else{if(forceOpen){element.data(DATA_FORCEDOPEN,true)}closeAnyDelayed();tipController.showTip(element)}}else{cancelClose()}}function closeTooltip(disableDelay){if(myCloseDelay){myCloseDelay=session.closeDelayTimeout=clearTimeout(myCloseDelay);session.delayInProgress=false}cancelTimer();session.tipOpenImminent=false;if(element.data(DATA_HASACTIVEHOVER)){element.data(DATA_FORCEDOPEN,false);if(!disableDelay){session.delayInProgress=true;session.closeDelayTimeout=setTimeout(function closeDelay(){session.closeDelayTimeout=null;tipController.hideTip(element);session.delayInProgress=false;myCloseDelay=null},options.closeDelay);myCloseDelay=session.closeDelayTimeout}else{tipController.hideTip(element)}}}function checkForIntent(){var xDifference=Math.abs(session.previousX-session.currentX),yDifference=Math.abs(session.previousY-session.currentY),totalDifference=xDifference+yDifference;if(totalDifference<options.intentSensitivity){cancelClose();closeAnyDelayed();tipController.showTip(element)}else{session.previousX=session.currentX;session.previousY=session.currentY;openTooltip()}}function cancelTimer(stopClose){hoverTimer=clearTimeout(hoverTimer);if(session.closeDelayTimeout&&myCloseDelay===session.closeDelayTimeout||stopClose){cancelClose()}}function cancelClose(){session.closeDelayTimeout=clearTimeout(session.closeDelayTimeout);session.delayInProgress=false}function closeAnyDelayed(){if(session.delayInProgress&&session.activeHover&&!session.activeHover.is(element)){session.activeHover.data(DATA_DISPLAYCONTROLLER).hide(true)}}function repositionTooltip(){tipController.resetPosition(element)}this.show=openTooltip;this.hide=closeTooltip;this.cancel=cancelTimer;this.resetPosition=repositionTooltip}function PlacementCalculator(){function computePlacementCoords(element,placement,tipWidth,tipHeight,offset){var placementBase=placement.split("-")[0],coords=new CSSCoordinates,position;if(isSvgElement(element)){position=getSvgPlacement(element,placementBase)}else{position=getHtmlPlacement(element,placementBase)}switch(placement){case"n":coords.set("left",position.left-tipWidth/2);coords.set("bottom",session.windowHeight-position.top+offset);break;case"e":coords.set("left",position.left+offset);coords.set("top",position.top-tipHeight/2);break;case"s":coords.set("left",position.left-tipWidth/2);coords.set("top",position.top+offset);break;case"w":coords.set("top",position.top-tipHeight/2);coords.set("right",session.windowWidth-position.left+offset);break;case"nw":coords.set("bottom",session.windowHeight-position.top+offset);coords.set("right",session.windowWidth-position.left-20);break;case"nw-alt":coords.set("left",position.left);coords.set("bottom",session.windowHeight-position.top+offset);break;case"ne":coords.set("left",position.left-20);coords.set("bottom",session.windowHeight-position.top+offset);break;case"ne-alt":coords.set("bottom",session.windowHeight-position.top+offset);coords.set("right",session.windowWidth-position.left);break;case"sw":coords.set("top",position.top+offset);coords.set("right",session.windowWidth-position.left-20);break;case"sw-alt":coords.set("left",position.left);coords.set("top",position.top+offset);break;case"se":coords.set("left",position.left-20);coords.set("top",position.top+offset);break;case"se-alt":coords.set("top",position.top+offset);coords.set("right",session.windowWidth-position.left);break}return coords}function getHtmlPlacement(element,placement){var objectOffset=element.offset(),objectWidth=element.outerWidth(),objectHeight=element.outerHeight(),left,top;switch(placement){case"n":left=objectOffset.left+objectWidth/2;top=objectOffset.top;break;case"e":left=objectOffset.left+objectWidth;top=objectOffset.top+objectHeight/2;break;case"s":left=objectOffset.left+objectWidth/2;top=objectOffset.top+objectHeight;break;case"w":left=objectOffset.left;top=objectOffset.top+objectHeight/2;break;case"nw":left=objectOffset.left;top=objectOffset.top;break;case"ne":left=objectOffset.left+objectWidth;top=objectOffset.top;break;case"sw":left=objectOffset.left;top=objectOffset.top+objectHeight;break;case"se":left=objectOffset.left+objectWidth;top=objectOffset.top+objectHeight;break}return{top:top,left:left}}function getSvgPlacement(element,placement){var svgElement=element.closest("svg")[0],domElement=element[0],point=svgElement.createSVGPoint(),boundingBox=domElement.getBBox(),matrix=domElement.getScreenCTM(),halfWidth=boundingBox.width/2,halfHeight=boundingBox.height/2,placements=[],placementKeys=["nw","n","ne","e","se","s","sw","w"],coords,rotation,steps,x;function pushPlacement(){placements.push(point.matrixTransform(matrix))}point.x=boundingBox.x;point.y=boundingBox.y;pushPlacement();point.x+=halfWidth;pushPlacement();point.x+=halfWidth;pushPlacement();point.y+=halfHeight;pushPlacement();point.y+=halfHeight;pushPlacement();point.x-=halfWidth;pushPlacement();point.x-=halfWidth;pushPlacement();point.y-=halfHeight;pushPlacement();if(placements[0].y!==placements[1].y||placements[0].x!==placements[7].x){rotation=Math.atan2(matrix.b,matrix.a)*RAD2DEG;steps=Math.ceil((rotation%360-22.5)/45);if(steps<1){steps+=8}while(steps--){placementKeys.push(placementKeys.shift())}}for(x=0;x<placements.length;x++){if(placementKeys[x]===placement){coords=placements[x];break}}return{top:coords.y+session.scrollTop,left:coords.x+session.scrollLeft}}this.compute=computePlacementCoords}function TooltipController(options){var placementCalculator=new 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tipMouseEnter(){if(session.activeHover){session.activeHover.data(DATA_DISPLAYCONTROLLER).cancel()}});tipElement.on("mouseleave"+EVENT_NAMESPACE,function tipMouseLeave(){if(session.activeHover){session.activeHover.data(DATA_DISPLAYCONTROLLER).hide()}})}tipElement.fadeIn(options.fadeInTime,function fadeInCallback(){if(!session.desyncTimeout){session.desyncTimeout=setInterval(closeDesyncedTip,500)}element.trigger("powerTipOpen")})}function hideTip(element){session.isClosing=true;session.isTipOpen=false;session.desyncTimeout=clearInterval(session.desyncTimeout);element.data(DATA_HASACTIVEHOVER,false);element.data(DATA_FORCEDOPEN,false);$document.off("click"+EVENT_NAMESPACE);tipElement.off(EVENT_NAMESPACE);tipElement.fadeOut(options.fadeOutTime,function fadeOutCallback(){var coords=new CSSCoordinates;session.activeHover=null;session.isClosing=false;session.isFixedTipOpen=false;tipElement.removeClass();coords.set("top",session.currentY+options.offset);coords.set("left",session.currentX+options.offset);tipElement.css(coords);element.trigger("powerTipClose")})}function positionTipOnCursor(){var tipWidth,tipHeight,coords,collisions,collisionCount;if(!session.isFixedTipOpen&&(session.isTipOpen||session.tipOpenImminent&&tipElement.data(DATA_HASMOUSEMOVE))){tipWidth=tipElement.outerWidth();tipHeight=tipElement.outerHeight();coords=new CSSCoordinates;coords.set("top",session.currentY+options.offset);coords.set("left",session.currentX+options.offset);collisions=getViewportCollisions(coords,tipWidth,tipHeight);if(collisions!==Collision.none){collisionCount=countFlags(collisions);if(collisionCount===1){if(collisions===Collision.right){coords.set("left",session.scrollLeft+session.windowWidth-tipWidth)}else if(collisions===Collision.bottom){coords.set("top",session.scrollTop+session.windowHeight-tipHeight)}}else{coords.set("left",session.currentX-tipWidth-options.offset);coords.set("top",session.currentY-tipHeight-options.offset)}}tipElement.css(coords)}}function positionTipOnElement(element){var priorityList,finalPlacement;if(options.smartPlacement||options.followMouse&&element.data(DATA_FORCEDOPEN)){priorityList=$.fn.powerTip.smartPlacementLists[options.placement];$.each(priorityList,function(idx,pos){var collisions=getViewportCollisions(placeTooltip(element,pos),tipElement.outerWidth(),tipElement.outerHeight());finalPlacement=pos;return collisions!==Collision.none})}else{placeTooltip(element,options.placement);finalPlacement=options.placement}tipElement.removeClass("w nw sw e ne se n s w se-alt sw-alt ne-alt nw-alt");tipElement.addClass(finalPlacement)}function placeTooltip(element,placement){var iterationCount=0,tipWidth,tipHeight,coords=new CSSCoordinates;coords.set("top",0);coords.set("left",0);tipElement.css(coords);do{tipWidth=tipElement.outerWidth();tipHeight=tipElement.outerHeight();coords=placementCalculator.compute(element,placement,tipWidth,tipHeight,options.offset);tipElement.css(coords)}while(++iterationCount<=5&&(tipWidth!==tipElement.outerWidth()||tipHeight!==tipElement.outerHeight()));return coords}function closeDesyncedTip(){var isDesynced=false,hasDesyncableCloseEvent=$.grep(["mouseleave","mouseout","blur","focusout"],function(eventType){return $.inArray(eventType,options.closeEvents)!==-1}).length>0;if(session.isTipOpen&&!session.isClosing&&!session.delayInProgress&&hasDesyncableCloseEvent){if(session.activeHover.data(DATA_HASACTIVEHOVER)===false||session.activeHover.is(":disabled")){isDesynced=true}else 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+ * jQuery UI Touch Punch 0.2.3
+ *
+ * Copyright 2011–2014, Dave Furfero
+ * Dual licensed under the MIT or GPL Version 2 licenses.
+ *
+ * Depends:
+ *  jquery.ui.widget.js
+ *  jquery.ui.mouse.js
+ */
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+ * http://www.smartmenus.org/
+ * Copyright Vasil Dinkov, Vadikom Web Ltd. http://vadikom.com; Licensed MIT */(function(t){"function"==typeof define&&define.amd?define(["jquery"],t):"object"==typeof module&&"object"==typeof module.exports?module.exports=t(require("jquery")):t(jQuery)})(function($){function initMouseDetection(t){var e=".smartmenus_mouse";if(mouseDetectionEnabled||t)mouseDetectionEnabled&&t&&($(document).off(e),mouseDetectionEnabled=!1);else{var i=!0,s=null,o={mousemove:function(t){var e={x:t.pageX,y:t.pageY,timeStamp:(new Date).getTime()};if(s){var o=Math.abs(s.x-e.x),a=Math.abs(s.y-e.y);if((o>0||a>0)&&2>=o&&2>=a&&300>=e.timeStamp-s.timeStamp&&(mouse=!0,i)){var n=$(t.target).closest("a");n.is("a")&&$.each(menuTrees,function(){return $.contains(this.$root[0],n[0])?(this.itemEnter({currentTarget:n[0]}),!1):void 0}),i=!1}}s=e}};o[touchEvents?"touchstart":"pointerover pointermove pointerout MSPointerOver MSPointerMove 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\ No newline at end of file
diff --git a/kerker_solver_problem_8h.html b/kerker_solver_problem_8h.html
new file mode 100644
index 000000000..8883b4d66
--- /dev/null
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+<div class="textblock"><code>#include &lt;<a class="el" href="dealii_linear_solver_problem_8h_source.html">dealiiLinearSolverProblem.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="triangulation_manager_8h_source.html">triangulationManager.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&gt;</code><br />
+</div>
+<p><a href="kerker_solver_problem_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem&lt; FEOrderElectro &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order for electrostatics  <a href="classdftfe_1_1kerker_solver_problem.html#details">More...</a><br /></td></tr>
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+  <div class="headertitle"><div class="title">kerkerSolverProblem.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="kerker_solver_problem_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2019-2020  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &lt;<a class="code" href="dealii_linear_solver_problem_8h.html">dealiiLinearSolverProblem.h</a>&gt;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &lt;<a class="code" href="triangulation_manager_8h.html">triangulationManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#ifndef kerkerSolverProblem_H_</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#  define kerkerSolverProblem_H_</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * @brief poisson solver problem class template. template parameter FEOrderElectro</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * is the finite element polynomial order for electrostatics</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   * @author Phani Motamarri</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrderElectro&gt;</div>
+<div class="foldopen" id="foldopen00034" data-start="{" data-end="};">
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html">   34</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1kerker_solver_problem.html">kerkerSolverProblem</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">    /// Constructor</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a5ee1ec2f9a2950e4deeeb6edc118b348">   38</a></span><span class="comment"></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#a5ee1ec2f9a2950e4deeeb6edc118b348">kerkerSolverProblem</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>                        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>);</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span> </div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment"></span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @brief initialize the matrix-free data structures</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param matrixFreeData structure to hold quadrature rule, constraints vector and appropriate dofHandler</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * @param constraintMatrix to hold constraints in the given problem</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * @param x vector to be initialized using matrix-free object</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#ab9b1e4c4099bf59192456f8ccf25adfa">   52</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#ab9b1e4c4099bf59192456f8ccf25adfa">init</a>(std::shared_ptr&lt;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>           <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>             FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>           &amp;                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AffineConstraints</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>         <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kerkerMixingParameter</a>,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeVectorComponent</a>,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeQuadratureComponent</a>);</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment"></span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @brief reinitialize data structures .</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * @param x vector to store initial guess and solution</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * @param gradResidualValues stores the gradient of difference of input electron-density and output electron-density</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * @param kerkerMixingParameter used in Kerker mixing scheme which usually represents Thomas Fermi wavevector (k_{TF}**2).</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a298cf5c87f77192ab5bac2e68c21a357">   73</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#a298cf5c87f77192ab5bac2e68c21a357">reinit</a>(</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadPointValues</a>);</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment"></span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     * @brief get the reference to x field</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     * @return reference to x field. Assumes x field data structure is already initialized</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a77a0aafdca2c7726a24288a4821a7acc">   85</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#a77a0aafdca2c7726a24288a4821a7acc">getX</a>();</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment"></span> </div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * @brief Compute A matrix multipled by x.</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a06bf14022e33615f5110a837d2660089">   92</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#a06bf14022e33615f5110a837d2660089">vmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Ax</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>);</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment"></span> </div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     * @brief Compute right hand side vector for the problem Ax = rhs.</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     * @param rhs vector for the right hand side values</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#acb14312aef422e11b21070d9342ff8b9">  100</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#acb14312aef422e11b21070d9342ff8b9">computeRhs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>);</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment"></span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * @brief Jacobi preconditioning.</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a6fa5d47c3621b14a018c889ed585e2ff">  107</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#a6fa5d47c3621b14a018c889ed585e2ff">precondition_Jacobi</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>                        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>                        <span class="keyword">const</span> <span class="keywordtype">double</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">omega</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment"></span> </div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * @brief distribute x to the constrained nodes.</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a1265745147339654ba0b60b2247ba3cd">  116</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#a1265745147339654ba0b60b2247ba3cd">distributeX</a>();</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span> </div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment"></span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00122" data-start="{" data-end="}">
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a6a60087b1bb2c42fe475276086bd92ab">  122</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#a6a60087b1bb2c42fe475276086bd92ab">subscribe</a>(std::atomic&lt;bool&gt; *<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">validity</a>,</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>              <span class="keyword">const</span> std::string &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">identifier</a> = <span class="stringliteral">&quot;&quot;</span>)<span class="keyword"> const </span>{};</div>
+</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment"></span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00128" data-start="{" data-end="}">
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#afc73ee344193c5b99b52b344b2a8b1dc">  128</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#afc73ee344193c5b99b52b344b2a8b1dc">unsubscribe</a>(std::atomic&lt;bool&gt; *<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">validity</a>,</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>                <span class="keyword">const</span> std::string &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">identifier</a> = <span class="stringliteral">&quot;&quot;</span>)<span class="keyword"> const </span>{};</div>
+</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment"></span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment"></span>    <span class="keywordtype">bool</span></div>
+<div class="foldopen" id="foldopen00133" data-start="{" data-end="}">
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#ab434f839021844216ceaa1bce2d84bf4">  133</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#ab434f839021844216ceaa1bce2d84bf4">operator!=</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>)<span class="keyword"> const</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="keyword">    </span>{</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <span class="keywordflow">return</span> <span class="keyword">true</span>;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    };</div>
+</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span> </div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">     * @brief required for the cell_loop operation in dealii&#39;s MatrixFree class</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a32839116a83e5a699408bdf46944a0d8">  144</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#a32839116a83e5a699408bdf46944a0d8">AX</a>(<span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;        matrixFreeData,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>       <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell_range</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span> </div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment"></span> </div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">     * @brief Compute the diagonal of A.</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a5db62e0f9189cc375a1f13bb071a4ce0">  155</a></span>    <a class="code hl_function" href="classdftfe_1_1kerker_solver_problem.html#a5db62e0f9189cc375a1f13bb071a4ce0">computeDiagonalA</a>();</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span> </div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment"></span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">    /// storage for diagonal of the A matrix</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#ac644337541c29cea1343617afd260a1a">  159</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#ac644337541c29cea1343617afd260a1a">d_diagonalA</a>;</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment"></span> </div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">    /// pointer to the x vector being solved for</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a0e9ae22e5302ebf80d929a17a203ec62">  163</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> *<a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#a0e9ae22e5302ebf80d929a17a203ec62">d_xPtr</a>;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span> </div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>    <span class="comment">// kerker mixing constant</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#ac770e9465e5a9e6ac0aaacf4ebb79fe6">  166</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#ac770e9465e5a9e6ac0aaacf4ebb79fe6">d_gamma</a>;</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment"></span> </div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">    /// matrix free index required to access the DofHandler and</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">    /// dealii::AffineConstraints&lt;double&gt; objects corresponding to the problem</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#af9b1a26fb749e5095f4df2e48cddb87e">  170</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#af9b1a26fb749e5095f4df2e48cddb87e">d_matrixFreeVectorComponent</a>;</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment"></span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">    /// matrix free quadrature index</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#ab544d2a6318a518f86da4379b7fa8a3c">  173</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#ab544d2a6318a518f86da4379b7fa8a3c">d_matrixFreeQuadratureComponent</a>;</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span> </div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment"></span> </div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">    /// pointer to electron density cell and grad residual data</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment"></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#aebd17c996e8855e7fab76b371d883d7e">  178</a></span>      *                                      <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#aebd17c996e8855e7fab76b371d883d7e">d_residualQuadValuesPtr</a>;</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#ac94909b7a89cd20dea56fed886657397">  179</a></span>    <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; *            <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#ac94909b7a89cd20dea56fed886657397">d_dofHandlerPRefinedPtr</a>;</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#ad34a1224070c89988a951a9ed86405e5">  180</a></span>    <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; *<a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#ad34a1224070c89988a951a9ed86405e5">d_constraintMatrixPRefinedPtr</a>;</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a930ce1f10eea6aa5b1ce43a39069b16b">  181</a></span>    <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; *    <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#a930ce1f10eea6aa5b1ce43a39069b16b">d_matrixFreeDataPRefinedPtr</a>;</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>      dftfe::basis::</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>        FEBasisOperations&lt;double, double, dftfe::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a97cf53538ee8d7df185f73f5e9259a79">  185</a></span>      <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#a97cf53538ee8d7df185f73f5e9259a79">d_basisOperationsPtr</a>;</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span> </div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span> </div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#afcae328d1e9fe37ea230d1add707e07c">  188</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#afcae328d1e9fe37ea230d1add707e07c">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a05a9507e00859c1865fddf4468bb55d4">  189</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#a05a9507e00859c1865fddf4468bb55d4">mpi_communicator</a>;</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a7f72144d70661f9a7614da1c377a3c74">  190</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#a7f72144d70661f9a7614da1c377a3c74">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#abe4425e156034c37dfa830d692840265">  191</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#abe4425e156034c37dfa830d692840265">this_mpi_process</a>;</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno"><a class="line" href="classdftfe_1_1kerker_solver_problem.html#a1eeb9797f3c816982a449b923757bfe9">  192</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1kerker_solver_problem.html#a1eeb9797f3c816982a449b923757bfe9">pcout</a>;</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>  };</div>
+</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span> </div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="preprocessor">#endif </span><span class="comment">// kerkerSolverProblem_H_</span></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></div><div class="ttdoc">Abstract class for linear solve problems to be used with the dealiiLinearSolver interface.</div><div class="ttdef"><b>Definition</b> dealiiLinearSolverProblem.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html">dftfe::kerkerSolverProblem</a></div><div class="ttdoc">poisson solver problem class template. template parameter FEOrderElectro is the finite element polyno...</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a05a9507e00859c1865fddf4468bb55d4"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a05a9507e00859c1865fddf4468bb55d4">dftfe::kerkerSolverProblem::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:189</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a06bf14022e33615f5110a837d2660089"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a06bf14022e33615f5110a837d2660089">dftfe::kerkerSolverProblem::vmult</a></div><div class="ttdeci">void vmult(distributedCPUVec&lt; double &gt; &amp;Ax, distributedCPUVec&lt; double &gt; &amp;x)</div><div class="ttdoc">Compute A matrix multipled by x.</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a0e9ae22e5302ebf80d929a17a203ec62"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a0e9ae22e5302ebf80d929a17a203ec62">dftfe::kerkerSolverProblem::d_xPtr</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; * d_xPtr</div><div class="ttdoc">pointer to the x vector being solved for</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a1265745147339654ba0b60b2247ba3cd"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a1265745147339654ba0b60b2247ba3cd">dftfe::kerkerSolverProblem::distributeX</a></div><div class="ttdeci">void distributeX()</div><div class="ttdoc">distribute x to the constrained nodes.</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a1eeb9797f3c816982a449b923757bfe9"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a1eeb9797f3c816982a449b923757bfe9">dftfe::kerkerSolverProblem::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:192</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a298cf5c87f77192ab5bac2e68c21a357"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a298cf5c87f77192ab5bac2e68c21a357">dftfe::kerkerSolverProblem::reinit</a></div><div class="ttdeci">void reinit(distributedCPUVec&lt; double &gt; &amp;x, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;quadPointValues)</div><div class="ttdoc">reinitialize data structures .</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a32839116a83e5a699408bdf46944a0d8"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a32839116a83e5a699408bdf46944a0d8">dftfe::kerkerSolverProblem::AX</a></div><div class="ttdeci">void AX(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const std::pair&lt; unsigned int, unsigned int &gt; &amp;cell_range) const</div><div class="ttdoc">required for the cell_loop operation in dealii's MatrixFree class</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a5db62e0f9189cc375a1f13bb071a4ce0"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a5db62e0f9189cc375a1f13bb071a4ce0">dftfe::kerkerSolverProblem::computeDiagonalA</a></div><div class="ttdeci">void computeDiagonalA()</div><div class="ttdoc">Compute the diagonal of A.</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a5ee1ec2f9a2950e4deeeb6edc118b348"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a5ee1ec2f9a2950e4deeeb6edc118b348">dftfe::kerkerSolverProblem::kerkerSolverProblem</a></div><div class="ttdeci">kerkerSolverProblem(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a6a60087b1bb2c42fe475276086bd92ab"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a6a60087b1bb2c42fe475276086bd92ab">dftfe::kerkerSolverProblem::subscribe</a></div><div class="ttdeci">void subscribe(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:122</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a6fa5d47c3621b14a018c889ed585e2ff"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a6fa5d47c3621b14a018c889ed585e2ff">dftfe::kerkerSolverProblem::precondition_Jacobi</a></div><div class="ttdeci">void precondition_Jacobi(distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const double omega) const</div><div class="ttdoc">Jacobi preconditioning.</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a77a0aafdca2c7726a24288a4821a7acc"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a77a0aafdca2c7726a24288a4821a7acc">dftfe::kerkerSolverProblem::getX</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; &amp; getX()</div><div class="ttdoc">get the reference to x field</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a7f72144d70661f9a7614da1c377a3c74"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a7f72144d70661f9a7614da1c377a3c74">dftfe::kerkerSolverProblem::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:190</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a930ce1f10eea6aa5b1ce43a39069b16b"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a930ce1f10eea6aa5b1ce43a39069b16b">dftfe::kerkerSolverProblem::d_matrixFreeDataPRefinedPtr</a></div><div class="ttdeci">const dealii::MatrixFree&lt; 3, double &gt; * d_matrixFreeDataPRefinedPtr</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:181</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_a97cf53538ee8d7df185f73f5e9259a79"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#a97cf53538ee8d7df185f73f5e9259a79">dftfe::kerkerSolverProblem::d_basisOperationsPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_basisOperationsPtr</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:185</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_ab434f839021844216ceaa1bce2d84bf4"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#ab434f839021844216ceaa1bce2d84bf4">dftfe::kerkerSolverProblem::operator!=</a></div><div class="ttdeci">bool operator!=(double val) const</div><div class="ttdoc">function needed by dealii to mimic SparseMatrix</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:133</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_ab544d2a6318a518f86da4379b7fa8a3c"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#ab544d2a6318a518f86da4379b7fa8a3c">dftfe::kerkerSolverProblem::d_matrixFreeQuadratureComponent</a></div><div class="ttdeci">unsigned int d_matrixFreeQuadratureComponent</div><div class="ttdoc">matrix free quadrature index</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:173</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_ab9b1e4c4099bf59192456f8ccf25adfa"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#ab9b1e4c4099bf59192456f8ccf25adfa">dftfe::kerkerSolverProblem::init</a></div><div class="ttdeci">void init(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, distributedCPUVec&lt; double &gt; &amp;x, double kerkerMixingParameter, const unsigned int matrixFreeVectorComponent, const unsigned int matrixFreeQuadratureComponent)</div><div class="ttdoc">initialize the matrix-free data structures</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_abe4425e156034c37dfa830d692840265"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#abe4425e156034c37dfa830d692840265">dftfe::kerkerSolverProblem::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:191</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_ac644337541c29cea1343617afd260a1a"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#ac644337541c29cea1343617afd260a1a">dftfe::kerkerSolverProblem::d_diagonalA</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_diagonalA</div><div class="ttdoc">storage for diagonal of the A matrix</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:159</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_ac770e9465e5a9e6ac0aaacf4ebb79fe6"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#ac770e9465e5a9e6ac0aaacf4ebb79fe6">dftfe::kerkerSolverProblem::d_gamma</a></div><div class="ttdeci">double d_gamma</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:166</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_ac94909b7a89cd20dea56fed886657397"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#ac94909b7a89cd20dea56fed886657397">dftfe::kerkerSolverProblem::d_dofHandlerPRefinedPtr</a></div><div class="ttdeci">const dealii::DoFHandler&lt; 3 &gt; * d_dofHandlerPRefinedPtr</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:179</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_acb14312aef422e11b21070d9342ff8b9"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#acb14312aef422e11b21070d9342ff8b9">dftfe::kerkerSolverProblem::computeRhs</a></div><div class="ttdeci">void computeRhs(distributedCPUVec&lt; double &gt; &amp;rhs)</div><div class="ttdoc">Compute right hand side vector for the problem Ax = rhs.</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_ad34a1224070c89988a951a9ed86405e5"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#ad34a1224070c89988a951a9ed86405e5">dftfe::kerkerSolverProblem::d_constraintMatrixPRefinedPtr</a></div><div class="ttdeci">const dealii::AffineConstraints&lt; double &gt; * d_constraintMatrixPRefinedPtr</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:180</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_aebd17c996e8855e7fab76b371d883d7e"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#aebd17c996e8855e7fab76b371d883d7e">dftfe::kerkerSolverProblem::d_residualQuadValuesPtr</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; * d_residualQuadValuesPtr</div><div class="ttdoc">pointer to electron density cell and grad residual data</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:178</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_af9b1a26fb749e5095f4df2e48cddb87e"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#af9b1a26fb749e5095f4df2e48cddb87e">dftfe::kerkerSolverProblem::d_matrixFreeVectorComponent</a></div><div class="ttdeci">unsigned int d_matrixFreeVectorComponent</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:170</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_afc73ee344193c5b99b52b344b2a8b1dc"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#afc73ee344193c5b99b52b344b2a8b1dc">dftfe::kerkerSolverProblem::unsubscribe</a></div><div class="ttdeci">void unsubscribe(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:128</div></div>
+<div class="ttc" id="aclassdftfe_1_1kerker_solver_problem_html_afcae328d1e9fe37ea230d1add707e07c"><div class="ttname"><a href="classdftfe_1_1kerker_solver_problem.html#afcae328d1e9fe37ea230d1add707e07c">dftfe::kerkerSolverProblem::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> kerkerSolverProblem.h:188</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="adealii_linear_solver_problem_8h_html"><div class="ttname"><a href="dealii_linear_solver_problem_8h.html">dealiiLinearSolverProblem.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6eb5a6a7b90fcfe5728075ad0ac84961"><div class="ttname"><a href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></div><div class="ttdeci">dealii::LinearAlgebra::distributed::Vector&lt; elem_type, dealii::MemorySpace::Host &gt; distributedCPUVec</div><div class="ttdef"><b>Definition</b> headers.h:97</div></div>
+<div class="ttc" id="atriangulation_manager_8h_html"><div class="ttname"><a href="triangulation_manager_8h.html">triangulationManager.h</a></div></div>
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+  <div class="headertitle"><div class="title">kerkerSolverProblemDevice.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="kerker_solver_problem_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2019-2020  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#  ifndef kerkerSolverProblemDevice_H_</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    define kerkerSolverProblemDevice_H_</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &lt;<a class="code" href="linear_solver_problem_device_8h.html">linearSolverProblemDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#    include &lt;<a class="code" href="triangulation_manager_8h.html">triangulationManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#    include &lt;<a class="code" href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#    include &lt;<a class="code" href="device_kernels_generic_8h.html">deviceKernelsGeneric.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#    include &lt;<a class="code" href="_memory_storage_8h.html">MemoryStorage.h</a>&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#    include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#    include &lt;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span> </div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">   * @brief helmholtz solver problem class template. template parameter FEOrderElectro</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">   * is the finite element polynomial order for electrostatics</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   * @author Gourab Panigrahi</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrderElectro&gt;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>  <span class="keyword">class </span>kerkerSolverProblemDevice : <span class="keyword">public</span> linearSolverProblemDevice</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>  {</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">    /// Constructor</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment"></span>    kerkerSolverProblemDevice(<span class="keyword">const</span> MPI_Comm &amp;mpi_comm_parent,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>                              <span class="keyword">const</span> MPI_Comm &amp;mpi_comm_domain);</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment"></span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * @brief initialize the matrix-free data structures</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @param matrixFreeData structure to hold quadrature rule, constraints vector and appropriate dofHandler</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * @param constraintMatrix to hold constraints in the given problem</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * @param x vector to be initialized using matrix-free object</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#a673a9561bfee91a0d9b5754b10a143f3">init</a>(</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>      std::shared_ptr&lt;</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>          FEBasisOperations&lt;double, double, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">DEVICE</a>&gt;&gt;</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>        &amp;                                basisOperationsPtr,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>      dealii::AffineConstraints&lt;double&gt; &amp;constraintMatrix,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;double&gt; &amp;        x,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      double                             kerkerMixingParameter,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      const unsigned int                 matrixFreeVectorComponent,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      const unsigned int                 matrixFreeQuadratureComponent);</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment"></span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * @brief reinitialize data structures .</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * @param x vector to store initial guess and solution</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     * @param gradResidualValues stores the gradient of difference of input electron-density and output electron-density</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     * @param kerkerMixingParameter used in Kerker mixing scheme which usually represents Thomas Fermi wavevector (k_{TF}**2).</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    reinit(</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>      distributedCPUVec&lt;double&gt; &amp;x,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>        &amp;quadPointValues);</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span> </div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment"></span> </div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * @brief get the reference to x field</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * @return reference to x field. Assumes x field data structure is already initialized</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    distributedDeviceVec&lt;double&gt; &amp;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    getX();</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span> </div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment"></span> </div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     * @brief get the reference to Preconditioner</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     * @return reference to Preconditioner</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    distributedDeviceVec&lt;double&gt; &amp;</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    getPreconditioner();</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment"></span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     * @brief Compute A matrix multipled by x.</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    computeAX(distributedDeviceVec&lt;double&gt; &amp;Ax,</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>              distributedDeviceVec&lt;double&gt; &amp;x);</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span> </div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span> </div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>    setX();</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span> </div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment"></span> </div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     * @brief Compute right hand side vector for the problem Ax = rhs.</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     * @param rhs vector for the right hand side values</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    computeRhs(distributedCPUVec&lt;double&gt; &amp;rhs);</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span> </div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment"></span> </div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     * @brief distribute x to the constrained nodes.</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    distributeX();</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span> </div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment"></span> </div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     * @brief Copies x from Device to Host</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    copyXfromDeviceToHost();</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span> </div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment"></span> </div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>    subscribe(std::atomic&lt;bool&gt; *<span class="keyword">const</span> validity,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>              <span class="keyword">const</span> std::string &amp;      identifier = <span class="stringliteral">&quot;&quot;</span>)<span class="keyword"> const </span>{};</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span> </div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment"></span> </div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>    unsubscribe(std::atomic&lt;bool&gt; *<span class="keyword">const</span> validity,</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>                <span class="keyword">const</span> std::string &amp;      identifier = <span class="stringliteral">&quot;&quot;</span>)<span class="keyword"> const </span>{};</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span> </div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment"></span> </div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment"></span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>    operator!=(<span class="keywordtype">double</span> val)<span class="keyword"> const</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="keyword">    </span>{</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>      <span class="keywordflow">return</span> <span class="keyword">true</span>;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>    };</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span> </div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span> </div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     * @brief Sets up the matrixfree shapefunction, gradient, jacobian and map for matrixfree computeAX</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>    setupMatrixFree();</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment"></span> </div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">     * @brief Sets up the constraints matrix</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>    setupconstraints();</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment"></span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">     * @brief Compute the diagonal of A.</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>    computeDiagonalA();</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span> </div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment"></span> </div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">    /// storage for diagonal of the A matrix</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment"></span>    distributedCPUVec&lt;double&gt;    d_diagonalA;</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>    distributedDeviceVec&lt;double&gt; d_diagonalAdevice;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment"></span> </div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">    /// pointer to the x vector being solved for</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment"></span>    distributedCPUVec&lt;double&gt; *d_xPtr;</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment"></span> </div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">    /// Device x vector being solved for</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment"></span>    distributedDeviceVec&lt;double&gt; d_xDevice;</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span> </div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>    <span class="comment">// number of cells local to each mpi task, number of degrees of freedom</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>    <span class="comment">// locally owned and total degrees of freedom including ghost</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>    <span class="keywordtype">int</span> d_nLocalCells, d_xLocalDof, d_xLen;</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span> </div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>    <span class="comment">// kerker mixing constant</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>    <span class="keywordtype">double</span> d_gamma;</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span> </div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>    <span class="comment">// shape function value, gradient, jacobian and map for matrixfree</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>                                                                        d_shapeFunction, d_jacobianFactor;</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;int, dftfe::utils::MemorySpace::DEVICE&gt;</a> d_map;</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span> </div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>    <span class="comment">// Pointers to shape function value, gradient, jacobian and map for</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>    <span class="comment">// matrixfree</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>    <span class="keywordtype">double</span> *d_shapeFunctionPtr;</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>    <span class="keywordtype">double</span> *d_jacobianFactorPtr;</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>    <span class="keywordtype">int</span> *   d_mapPtr;</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span> </div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>    <span class="comment">// constraints</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>    dftUtils::constraintMatrixInfoDevice d_constraintsTotalPotentialInfo;</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment"></span> </div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">    /// matrix free index required to access the DofHandler and</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">    /// dealii::AffineConstraints&lt;double&gt; objects corresponding to the problem</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> d_matrixFreeVectorComponent;</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment"></span> </div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">    /// matrix free quadrature index</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> d_matrixFreeQuadratureComponent;</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span> </div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment"></span> </div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">    /// pointer to electron density cell and grad residual data</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment"></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>      *                                      d_residualQuadValuesPtr;</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>    <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; *            d_dofHandlerPRefinedPtr;</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>    <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; *d_constraintMatrixPRefinedPtr;</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>    <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; *    d_matrixFreeDataPRefinedPtr;</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>      dftfe::basis::</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>        FEBasisOperations&lt;double, double, dftfe::utils::MemorySpace::DEVICE&gt;&gt;</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>      d_basisOperationsPtr;</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span> </div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span> </div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span> </div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>    <span class="keyword">const</span> MPI_Comm             d_mpiCommParent;</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>    <span class="keyword">const</span> MPI_Comm             mpi_communicator;</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n_mpi_processes;</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         this_mpi_process;</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>    dealii::ConditionalOStream pcout;</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>  };</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span> </div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="preprocessor">#  endif </span><span class="comment">// kerkerSolverProblemDevice_H_</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="a_memory_storage_8h_html"><div class="ttname"><a href="_memory_storage_8h.html">MemoryStorage.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_a673a9561bfee91a0d9b5754b10a143f3"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#a673a9561bfee91a0d9b5754b10a143f3">dftfe::operatorDFTClass::init</a></div><div class="ttdeci">virtual void init(const std::vector&lt; double &gt; &amp;kPointCoordinates, const std::vector&lt; double &gt; &amp;kPointWeights)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aconstraint_matrix_info_device_8h_html"><div class="ttname"><a href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a></div></div>
+<div class="ttc" id="adevice_kernels_generic_8h_html"><div class="ttname"><a href="device_kernels_generic_8h.html">deviceKernelsGeneric.h</a></div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="alinear_solver_problem_device_8h_html"><div class="ttname"><a href="linear_solver_problem_device_8h.html">linearSolverProblemDevice.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6eb5a6a7b90fcfe5728075ad0ac84961"><div class="ttname"><a href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></div><div class="ttdeci">dealii::LinearAlgebra::distributed::Vector&lt; elem_type, dealii::MemorySpace::Host &gt; distributedCPUVec</div><div class="ttdef"><b>Definition</b> headers.h:97</div></div>
+<div class="ttc" id="atriangulation_manager_8h_html"><div class="ttname"><a href="triangulation_manager_8h.html">triangulationManager.h</a></div></div>
+</div><!-- fragment --></div><!-- contents -->
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
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+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="summary">
+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#typedef-members">Typedefs</a> &#124;
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+<a href="#func-members">Functions</a> &#124;
+<a href="#var-members">Variables</a>  </div>
+  <div class="headertitle"><div class="title">lapack_support.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+</div>
+<p><a href="lapack__support_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1types" id="r_namespacedftfe_1_1types"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1types.html">dftfe::types</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1_l_a_p_a_c_k_support" id="r_namespacedftfe_1_1_l_a_p_a_c_k_support"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html">dftfe::LAPACKSupport</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="typedef-members" name="typedef-members"></a>
+Typedefs</h2></td></tr>
+<tr class="memitem:a1fb67fad6746b9b9fd0a49533986f502" id="r_a1fb67fad6746b9b9fd0a49533986f502"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1types.html#a1fb67fad6746b9b9fd0a49533986f502">dftfe::types::blas_int</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td></tr>
+<tr class="separator:a1fb67fad6746b9b9fd0a49533986f502"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
+Enumerations</h2></td></tr>
+<tr class="memitem:a50176057fe971f54ce6bddd1f09e6d06" id="r_a50176057fe971f54ce6bddd1f09e6d06"><td class="memItemLeft" align="right" valign="top">enum &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">dftfe::LAPACKSupport::State</a> { <br />
+&#160;&#160;<a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32">dftfe::LAPACKSupport::matrix</a>
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ac88730880d15c57da31f903746c1deec">dftfe::LAPACKSupport::inverse_matrix</a>
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af7657b06d9b721ff8fb58812ac335cfa">dftfe::LAPACKSupport::lu</a>
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af99d44552a6f8796d2c9c44443c7aa0a">dftfe::LAPACKSupport::cholesky</a>
+, <br />
+&#160;&#160;<a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a119d774c7aeee24e20c41a0947abf1b3">dftfe::LAPACKSupport::eigenvalues</a>
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a497aadc9a46708ab7fb255c9e44800e1">dftfe::LAPACKSupport::svd</a>
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ae4a1f4347768b85c5437bd74cd95cc18">dftfe::LAPACKSupport::inverse_svd</a>
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a73076b6e7d4e1526cddaa7423b108080">dftfe::LAPACKSupport::unusable</a> = 0x8000
+<br />
+ }</td></tr>
+<tr class="separator:a50176057fe971f54ce6bddd1f09e6d06"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af3c45dcea64890f047b4dca87fdde9ac" id="r_af3c45dcea64890f047b4dca87fdde9ac"><td class="memItemLeft" align="right" valign="top">enum &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a> { <br />
+&#160;&#160;<a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">dftfe::LAPACKSupport::general</a> = 0
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">dftfe::LAPACKSupport::hermitian</a> = 1
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acab99738c18bb979ff47b22d1cac0d0727">dftfe::LAPACKSupport::upper_triangular</a> = 2
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca5cabb2a79e8f6e35216f706d4d5b431a">dftfe::LAPACKSupport::lower_triangular</a> = 4
+, <br />
+&#160;&#160;<a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca87d8c9354f8b729ca3177c5cc8ab567d">dftfe::LAPACKSupport::diagonal</a> = 6
+, <a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca7c62e84843fe08403ca442daf6d76bd3">dftfe::LAPACKSupport::hessenberg</a> = 8
+<br />
+ }</td></tr>
+<tr class="separator:af3c45dcea64890f047b4dca87fdde9ac"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
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+<tr class="memitem:a65bbfb25273f2c047a37302cab576aa9" id="r_a65bbfb25273f2c047a37302cab576aa9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a65bbfb25273f2c047a37302cab576aa9">dftfe::LAPACKSupport::A</a> = 'A'</td></tr>
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+  <div class="headertitle"><div class="title">lapack_support.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="lapack__support_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (C) 2005 - 2018 by the deal.II authors</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">//</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">// This file is part of the deal.II library.</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">//</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">// The deal.II library is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// The full text of the license can be found in the file LICENSE.md at</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// the top level directory of deal.II.</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">//</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span> </div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="preprocessor">#ifndef dftfe_lapack_support_h</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#define dftfe_lapack_support_h</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>{</div>
+<div class="foldopen" id="foldopen00024" data-start="{" data-end="}">
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1types.html">   24</a></span>  <span class="keyword">namespace </span>types</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>  {</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#ifdef LAPACK_WITH_64BIT_BLAS_INDICES</span><span class="comment"></span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">     * Integer type in BLAS.</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blas_int</a> = <span class="keywordtype">long</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">long</a>;</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#else</span><span class="comment"></span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">     * Integer type in BLAS.</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1types.html#a1fb67fad6746b9b9fd0a49533986f502">   35</a></span>    <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blas_int</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>;</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  } <span class="comment">// namespace types</span></div>
+</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment"></span> </div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   * A namespace containing constants, exceptions, enumerations, and other</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">   * utilities used by the deal.II LAPACK bindings.</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00043" data-start="{" data-end="}">
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html">   43</a></span>  <span class="keyword">namespace </span>LAPACKSupport</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * Most of the LAPACK functions one can apply to a matrix (e.g., by calling</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * the member functions of this class) change its content in some ways. For</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * example, they may invert the matrix, or may replace it by a matrix whose</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * columns represent the eigenvectors of the original content of the matrix.</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * The elements of this enumeration are therefore used to track what is</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     * currently being stored by this object.</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     */</span></div>
+<div class="foldopen" id="foldopen00053" data-start="{" data-end="};">
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">   53</a></span>    <span class="keyword">enum</span> <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">State</a></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    {<span class="comment"></span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">      /// Contents is actually a matrix.</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32">   56</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32">matrix</a>,<span class="comment"></span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">      /// Contents is the inverse of a matrix.</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ac88730880d15c57da31f903746c1deec">   58</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ac88730880d15c57da31f903746c1deec">inverse_matrix</a>,<span class="comment"></span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">      /// Contents is an LU decomposition.</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af7657b06d9b721ff8fb58812ac335cfa">   60</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af7657b06d9b721ff8fb58812ac335cfa">lu</a>,<span class="comment"></span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">      /// Contents is a Cholesky decomposition.</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af99d44552a6f8796d2c9c44443c7aa0a">   62</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af99d44552a6f8796d2c9c44443c7aa0a">cholesky</a>,<span class="comment"></span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">      /// Eigenvalue vector is filled</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a119d774c7aeee24e20c41a0947abf1b3">   64</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a119d774c7aeee24e20c41a0947abf1b3">eigenvalues</a>,<span class="comment"></span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">      /// Matrix contains singular value decomposition,</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a497aadc9a46708ab7fb255c9e44800e1">   66</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a497aadc9a46708ab7fb255c9e44800e1">svd</a>,<span class="comment"></span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">      /// Matrix is the inverse of a singular value decomposition</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ae4a1f4347768b85c5437bd74cd95cc18">   68</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ae4a1f4347768b85c5437bd74cd95cc18">inverse_svd</a>,<span class="comment"></span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">      /// Contents is something useless.</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a73076b6e7d4e1526cddaa7423b108080">unusable</a> = 0x8000</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a73076b6e7d4e1526cddaa7423b108080">   71</a></span>    };</div>
+</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment"></span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     * %Function printing the name of a State.</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">char</span> *</div>
+<div class="foldopen" id="foldopen00077" data-start="{" data-end="}">
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a1ad6cab489e9639b5217b1d344e4ca7a">   77</a></span>    <a class="code hl_function" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a1ad6cab489e9639b5217b1d344e4ca7a">state_name</a>(<a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">State</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>)</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    {</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>      <span class="keywordflow">switch</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>)</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>        {</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32">matrix</a>:</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;matrix&quot;</span>;</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ac88730880d15c57da31f903746c1deec">inverse_matrix</a>:</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;inverse matrix&quot;</span>;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af7657b06d9b721ff8fb58812ac335cfa">lu</a>:</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;lu decomposition&quot;</span>;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af99d44552a6f8796d2c9c44443c7aa0a">cholesky</a>:</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;cholesky decomposition&quot;</span>;</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a119d774c7aeee24e20c41a0947abf1b3">eigenvalues</a>:</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;eigenvalues&quot;</span>;</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a497aadc9a46708ab7fb255c9e44800e1">svd</a>:</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;svd&quot;</span>;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ae4a1f4347768b85c5437bd74cd95cc18">inverse_svd</a>:</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;inverse_svd&quot;</span>;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a73076b6e7d4e1526cddaa7423b108080">unusable</a>:</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;unusable&quot;</span>;</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>          <span class="keywordflow">default</span>:</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;unknown&quot;</span>;</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>        }</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    }</div>
+</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment"></span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * A matrix can have certain features allowing for optimization, but hard to</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     * test. These are listed here.</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     */</span></div>
+<div class="foldopen" id="foldopen00106" data-start="{" data-end="};">
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">  106</a></span>    <span class="keyword">enum</span> <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">Property</a></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>    {<span class="comment"></span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">      /// No special properties</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">  109</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">general</a> = 0,<span class="comment"></span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">      /// Matrix is symmetric</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">  111</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">hermitian</a> = 1,<span class="comment"></span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">      /// Matrix is upper triangular</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acab99738c18bb979ff47b22d1cac0d0727">  113</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acab99738c18bb979ff47b22d1cac0d0727">upper_triangular</a> = 2,<span class="comment"></span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">      /// Matrix is lower triangular</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca5cabb2a79e8f6e35216f706d4d5b431a">  115</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca5cabb2a79e8f6e35216f706d4d5b431a">lower_triangular</a> = 4,<span class="comment"></span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">      /// Matrix is diagonal</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca87d8c9354f8b729ca3177c5cc8ab567d">  117</a></span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca87d8c9354f8b729ca3177c5cc8ab567d">diagonal</a> = 6,<span class="comment"></span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">      /// Matrix is in upper Hessenberg form</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment"></span>      <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca7c62e84843fe08403ca442daf6d76bd3">hessenberg</a> = 8</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca7c62e84843fe08403ca442daf6d76bd3">  120</a></span>    };</div>
+</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment"></span> </div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     * %Function printing the name of a Property.</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>    <span class="keyword">inline</span> <span class="keyword">const</span> <span class="keywordtype">char</span> *</div>
+<div class="foldopen" id="foldopen00126" data-start="{" data-end="}">
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a4f0bba6ecbb502d68dbe13ec7b8e3852">  126</a></span>    <a class="code hl_function" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a4f0bba6ecbb502d68dbe13ec7b8e3852">property_name</a>(<span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">Property</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>)</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>    {</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      <span class="keywordflow">switch</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>)</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>        {</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">general</a>:</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;general&quot;</span>;</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">hermitian</a>:</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;hermitian&quot;</span>;</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acab99738c18bb979ff47b22d1cac0d0727">upper_triangular</a>:</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;upper triangular&quot;</span>;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca5cabb2a79e8f6e35216f706d4d5b431a">lower_triangular</a>:</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;lower triangular&quot;</span>;</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca87d8c9354f8b729ca3177c5cc8ab567d">diagonal</a>:</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;diagonal&quot;</span>;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>          <span class="keywordflow">case</span> <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca7c62e84843fe08403ca442daf6d76bd3">hessenberg</a>:</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>            <span class="keywordflow">return</span> <span class="stringliteral">&quot;Hessenberg&quot;</span>;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>        }</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span> </div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Assert</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>      <span class="keywordflow">return</span> <span class="stringliteral">&quot;invalid&quot;</span>;</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>    }</div>
+</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment"></span> </div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment">     * Character constant.</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a65bbfb25273f2c047a37302cab576aa9">  151</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a65bbfb25273f2c047a37302cab576aa9">A</a> = <span class="charliteral">&#39;A&#39;</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     * Character constant.</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#ac110e26736d1c19b8e0f7acbc6e38b8f">  155</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#ac110e26736d1c19b8e0f7acbc6e38b8f">N</a> = <span class="charliteral">&#39;N&#39;</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">     * Character constant.</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a33d1ebff1bf95c193da512f5a86a1495">  159</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a33d1ebff1bf95c193da512f5a86a1495">O</a> = <span class="charliteral">&#39;O&#39;</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">     * Character constant.</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a23abbc89484eac7485f14aa3428577ed">  163</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a23abbc89484eac7485f14aa3428577ed">T</a> = <span class="charliteral">&#39;T&#39;</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     * Character constant for conjugate transpose.</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a866966202f3f8d936337fdea02017729">  167</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a866966202f3f8d936337fdea02017729">C</a> = <span class="charliteral">&#39;C&#39;</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">     * Character constant.</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a3442c760d6e88e14ba44ddf6e253a0fc">  171</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a3442c760d6e88e14ba44ddf6e253a0fc">U</a> = <span class="charliteral">&#39;U&#39;</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">     * Character constant.</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#ab15119670c346dc06775fbbb0c6d2468">  175</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#ab15119670c346dc06775fbbb0c6d2468">L</a> = <span class="charliteral">&#39;L&#39;</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">     * Character constant.</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a237a7c9ba09c079dac9f927ffb3106ce">  179</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a237a7c9ba09c079dac9f927ffb3106ce">V</a> = <span class="charliteral">&#39;V&#39;</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">     * Integer constant.</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#aff8c5b593ecccc46db719f98cfab793b">  183</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">types::blas_int</a> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#aff8c5b593ecccc46db719f98cfab793b">zero</a> = 0;<span class="comment"></span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">     * Integer constant.</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a90d2387cf428fc1e8c4c17a567551891">  187</a></span>    <span class="keyword">static</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">types::blas_int</a> <a class="code hl_variable" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a90d2387cf428fc1e8c4c17a567551891">one</a> = 1;</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment"></span> </div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">     * A LAPACK function returned an error code.</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#aef82ce9af9dc80dd3462be0800624348">  192</a></span>    <a class="code hl_function" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#aef82ce9af9dc80dd3462be0800624348">DeclException2</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ExcErrorCode</a>,</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>                   std::string,</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">types::blas_int</a>,</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>                   &lt;&lt; <span class="stringliteral">&quot;The function &quot;</span> &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">arg1</a> &lt;&lt; <span class="stringliteral">&quot; returned with an error code &quot;</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>                   &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">arg2</a>);</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment"></span> </div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">     * Exception thrown when a matrix is not in a suitable state for an</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">     * operation. For instance, a LAPACK routine may have left the matrix in an</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">     * unusable state, then vmult does not make sense anymore.</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a27b32f617606bdae5aa6fdab7dce23db">  203</a></span>    <a class="code hl_function" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a27b32f617606bdae5aa6fdab7dce23db">DeclException1</a>(</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ExcState</a>,</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>      <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">State</a>,</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>      &lt;&lt; <span class="stringliteral">&quot;The function cannot be called while the matrix is in state &quot;</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>      &lt;&lt; <a class="code hl_function" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a1ad6cab489e9639b5217b1d344e4ca7a">state_name</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">arg1</a>));</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment"></span> </div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">     * Exception thrown when a matrix does not have suitable properties for an</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">     * operation.</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a5cd8c229bdd3d04bf33365a8b98fbe3e">  213</a></span>    <a class="code hl_function" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a27b32f617606bdae5aa6fdab7dce23db">DeclException1</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ExcProperty</a>,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>                   <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">Property</a>,</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>                   &lt;&lt; <span class="stringliteral">&quot;The function cannot be called with a &quot;</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>                   &lt;&lt; <a class="code hl_function" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a4f0bba6ecbb502d68dbe13ec7b8e3852">property_name</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">arg1</a>) &lt;&lt; <span class="stringliteral">&quot; matrix.&quot;</span>);</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment"></span> </div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">     * This exception is thrown if a certain LAPACK function is not available</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">     * because no LAPACK installation was detected during configuration.</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a6b4983d15660f64ef45e694a1e728440">  222</a></span>    <a class="code hl_function" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a27b32f617606bdae5aa6fdab7dce23db">DeclException1</a>(</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ExcMissing</a>,</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>      std::string,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>      &lt;&lt; <span class="stringliteral">&quot;When you ran &#39;cmake&#39; during installation of deal.II, &quot;</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>      &lt;&lt; <span class="stringliteral">&quot;no suitable installation of the BLAS or LAPACK library could &quot;</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>      &lt;&lt; <span class="stringliteral">&quot;be found. Consequently, the function &lt;&quot;</span> &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">arg1</a></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>      &lt;&lt; <span class="stringliteral">&quot;&gt; can not be called. Refer to the doc/readme.html &quot;</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>      &lt;&lt; <span class="stringliteral">&quot;file for information on how to ensure that deal.II &quot;</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>      &lt;&lt; <span class="stringliteral">&quot;picks up an existing BLAS and LAPACK installation at &quot;</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>      &lt;&lt; <span class="stringliteral">&quot;configuration time.&quot;</span>);</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>  } <span class="comment">// namespace LAPACKSupport</span></div>
+</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a1ad6cab489e9639b5217b1d344e4ca7a"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a1ad6cab489e9639b5217b1d344e4ca7a">dftfe::LAPACKSupport::state_name</a></div><div class="ttdeci">const char * state_name(State s)</div><div class="ttdef"><b>Definition</b> lapack_support.h:77</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a237a7c9ba09c079dac9f927ffb3106ce"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a237a7c9ba09c079dac9f927ffb3106ce">dftfe::LAPACKSupport::V</a></div><div class="ttdeci">static const char V</div><div class="ttdef"><b>Definition</b> lapack_support.h:179</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a23abbc89484eac7485f14aa3428577ed"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a23abbc89484eac7485f14aa3428577ed">dftfe::LAPACKSupport::T</a></div><div class="ttdeci">static const char T</div><div class="ttdef"><b>Definition</b> lapack_support.h:163</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a27b32f617606bdae5aa6fdab7dce23db"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a27b32f617606bdae5aa6fdab7dce23db">dftfe::LAPACKSupport::DeclException1</a></div><div class="ttdeci">DeclException1(ExcState, State,&lt;&lt; &quot;The function cannot be called while the matrix is in state &quot;&lt;&lt; state_name(arg1))</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a33d1ebff1bf95c193da512f5a86a1495"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a33d1ebff1bf95c193da512f5a86a1495">dftfe::LAPACKSupport::O</a></div><div class="ttdeci">static const char O</div><div class="ttdef"><b>Definition</b> lapack_support.h:159</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a3442c760d6e88e14ba44ddf6e253a0fc"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a3442c760d6e88e14ba44ddf6e253a0fc">dftfe::LAPACKSupport::U</a></div><div class="ttdeci">static const char U</div><div class="ttdef"><b>Definition</b> lapack_support.h:171</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a4f0bba6ecbb502d68dbe13ec7b8e3852"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a4f0bba6ecbb502d68dbe13ec7b8e3852">dftfe::LAPACKSupport::property_name</a></div><div class="ttdeci">const char * property_name(const Property s)</div><div class="ttdef"><b>Definition</b> lapack_support.h:126</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">dftfe::LAPACKSupport::State</a></div><div class="ttdeci">State</div><div class="ttdef"><b>Definition</b> lapack_support.h:54</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06a119d774c7aeee24e20c41a0947abf1b3"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a119d774c7aeee24e20c41a0947abf1b3">dftfe::LAPACKSupport::eigenvalues</a></div><div class="ttdeci">@ eigenvalues</div><div class="ttdoc">Eigenvalue vector is filled.</div><div class="ttdef"><b>Definition</b> lapack_support.h:64</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32">dftfe::LAPACKSupport::matrix</a></div><div class="ttdeci">@ matrix</div><div class="ttdoc">Contents is actually a matrix.</div><div class="ttdef"><b>Definition</b> lapack_support.h:56</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06a497aadc9a46708ab7fb255c9e44800e1"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a497aadc9a46708ab7fb255c9e44800e1">dftfe::LAPACKSupport::svd</a></div><div class="ttdeci">@ svd</div><div class="ttdoc">Matrix contains singular value decomposition,.</div><div class="ttdef"><b>Definition</b> lapack_support.h:66</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06a73076b6e7d4e1526cddaa7423b108080"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a73076b6e7d4e1526cddaa7423b108080">dftfe::LAPACKSupport::unusable</a></div><div class="ttdeci">@ unusable</div><div class="ttdoc">Contents is something useless.</div><div class="ttdef"><b>Definition</b> lapack_support.h:70</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06ac88730880d15c57da31f903746c1deec"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ac88730880d15c57da31f903746c1deec">dftfe::LAPACKSupport::inverse_matrix</a></div><div class="ttdeci">@ inverse_matrix</div><div class="ttdoc">Contents is the inverse of a matrix.</div><div class="ttdef"><b>Definition</b> lapack_support.h:58</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06ae4a1f4347768b85c5437bd74cd95cc18"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06ae4a1f4347768b85c5437bd74cd95cc18">dftfe::LAPACKSupport::inverse_svd</a></div><div class="ttdeci">@ inverse_svd</div><div class="ttdoc">Matrix is the inverse of a singular value decomposition.</div><div class="ttdef"><b>Definition</b> lapack_support.h:68</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06af7657b06d9b721ff8fb58812ac335cfa"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af7657b06d9b721ff8fb58812ac335cfa">dftfe::LAPACKSupport::lu</a></div><div class="ttdeci">@ lu</div><div class="ttdoc">Contents is an LU decomposition.</div><div class="ttdef"><b>Definition</b> lapack_support.h:60</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06af99d44552a6f8796d2c9c44443c7aa0a"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06af99d44552a6f8796d2c9c44443c7aa0a">dftfe::LAPACKSupport::cholesky</a></div><div class="ttdeci">@ cholesky</div><div class="ttdoc">Contents is a Cholesky decomposition.</div><div class="ttdef"><b>Definition</b> lapack_support.h:62</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a65bbfb25273f2c047a37302cab576aa9"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a65bbfb25273f2c047a37302cab576aa9">dftfe::LAPACKSupport::A</a></div><div class="ttdeci">static const char A</div><div class="ttdef"><b>Definition</b> lapack_support.h:151</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a866966202f3f8d936337fdea02017729"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a866966202f3f8d936337fdea02017729">dftfe::LAPACKSupport::C</a></div><div class="ttdeci">static const char C</div><div class="ttdef"><b>Definition</b> lapack_support.h:167</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a90d2387cf428fc1e8c4c17a567551891"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a90d2387cf428fc1e8c4c17a567551891">dftfe::LAPACKSupport::one</a></div><div class="ttdeci">static const types::blas_int one</div><div class="ttdef"><b>Definition</b> lapack_support.h:187</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_ab15119670c346dc06775fbbb0c6d2468"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#ab15119670c346dc06775fbbb0c6d2468">dftfe::LAPACKSupport::L</a></div><div class="ttdeci">static const char L</div><div class="ttdef"><b>Definition</b> lapack_support.h:175</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_ac110e26736d1c19b8e0f7acbc6e38b8f"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#ac110e26736d1c19b8e0f7acbc6e38b8f">dftfe::LAPACKSupport::N</a></div><div class="ttdeci">static const char N</div><div class="ttdef"><b>Definition</b> lapack_support.h:155</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_aef82ce9af9dc80dd3462be0800624348"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#aef82ce9af9dc80dd3462be0800624348">dftfe::LAPACKSupport::DeclException2</a></div><div class="ttdeci">DeclException2(ExcErrorCode, std::string, types::blas_int,&lt;&lt; &quot;The function &quot;&lt;&lt; arg1&lt;&lt; &quot; returned with an error code &quot;&lt;&lt; arg2)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9ac"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a></div><div class="ttdeci">Property</div><div class="ttdef"><b>Definition</b> lapack_support.h:107</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9aca5cabb2a79e8f6e35216f706d4d5b431a"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca5cabb2a79e8f6e35216f706d4d5b431a">dftfe::LAPACKSupport::lower_triangular</a></div><div class="ttdeci">@ lower_triangular</div><div class="ttdoc">Matrix is lower triangular.</div><div class="ttdef"><b>Definition</b> lapack_support.h:115</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">dftfe::LAPACKSupport::general</a></div><div class="ttdeci">@ general</div><div class="ttdoc">No special properties.</div><div class="ttdef"><b>Definition</b> lapack_support.h:109</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9aca7c62e84843fe08403ca442daf6d76bd3"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca7c62e84843fe08403ca442daf6d76bd3">dftfe::LAPACKSupport::hessenberg</a></div><div class="ttdeci">@ hessenberg</div><div class="ttdoc">Matrix is in upper Hessenberg form.</div><div class="ttdef"><b>Definition</b> lapack_support.h:119</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9aca87d8c9354f8b729ca3177c5cc8ab567d"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca87d8c9354f8b729ca3177c5cc8ab567d">dftfe::LAPACKSupport::diagonal</a></div><div class="ttdeci">@ diagonal</div><div class="ttdoc">Matrix is diagonal.</div><div class="ttdef"><b>Definition</b> lapack_support.h:117</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9acab99738c18bb979ff47b22d1cac0d0727"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acab99738c18bb979ff47b22d1cac0d0727">dftfe::LAPACKSupport::upper_triangular</a></div><div class="ttdeci">@ upper_triangular</div><div class="ttdoc">Matrix is upper triangular.</div><div class="ttdef"><b>Definition</b> lapack_support.h:113</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">dftfe::LAPACKSupport::hermitian</a></div><div class="ttdeci">@ hermitian</div><div class="ttdoc">Matrix is symmetric.</div><div class="ttdef"><b>Definition</b> lapack_support.h:111</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_aff8c5b593ecccc46db719f98cfab793b"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#aff8c5b593ecccc46db719f98cfab793b">dftfe::LAPACKSupport::zero</a></div><div class="ttdeci">static const types::blas_int zero</div><div class="ttdef"><b>Definition</b> lapack_support.h:183</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">libraryMDI.h File Reference</div></div>
+</div><!--header-->
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+<p><a href="library_m_d_i_8h_source.html">Go to the source code of this file.</a></p>
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+<meta name="generator" content="Doxygen 1.10.0"/>
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+<title>DFT-FE: workspace/include/libraryMDI.h Source File</title>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">libraryMDI.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="library_m_d_i_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#if defined(DFTFE_WITH_MDI)</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#  ifndef dftfeLibraryMDI_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#    define dftfeLibraryMDI_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="comment">/* C style library calls to DFTFE when a DFTFE shared library is</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="comment"> *  used as a plugin through MolSSI Driver Interface (MDI). */</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &lt;mdi.h&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">extern</span> <span class="stringliteral">&quot;C&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  MDI_Plugin_init_dftfe(<span class="keywordtype">void</span> *plugin_state);</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span> </div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  MDI_Plugin_open_dftfe(<span class="keywordtype">void</span> *plugin_state);</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span> </div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  MDI_Plugin_close_dftfe();</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span> </div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  <span class="keywordtype">int</span></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="elpa_scala_manager_8h_source.html">elpaScalaManager.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
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+<code>#include &quot;<a class="el" href="scalapack_wrapper_8h_source.html">scalapackWrapper.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code><br />
+</div>
+<p><a href="linear_algebra_operations_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1linear_algebra_operations" id="r_namespacedftfe_1_1linear_algebra_operations"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations.html">dftfe::linearAlgebraOperations</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1linear_algebra_operations"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains linear algebra functions used in the implementation of an eigen solver. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
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+<tr class="separator:acae01905e82bfa7979ef685989bf0f63"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6999b6c6820532b37a4716a01c53e365" id="r_a6999b6c6820532b37a4716a01c53e365"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a6999b6c6820532b37a4716a01c53e365">dftfe::linearAlgebraOperations::XtHXMixedPrec</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">singlePrecComponents</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberLocalDofs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>, <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">projHamPar</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:a6999b6c6820532b37a4716a01c53e365"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj.  <br /></td></tr>
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+  <div class="headertitle"><div class="title">linearAlgebraOperations.h</div></div>
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+<a href="linear_algebra_operations_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef linearAlgebraOperations_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define linearAlgebraOperations_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="elpa_scala_manager_8h.html">elpaScalaManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
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+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="process__grid_8h.html">process_grid.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="scalapack_wrapper_8h.html">scalapackWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>{</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="comment">// extern declarations for blas-lapack routines</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#ifndef DOXYGEN_SHOULD_SKIP_THIS</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">extern</span> <span class="stringliteral">&quot;C&quot;</span></div>
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+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      X,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *INCX,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      beta,</div>
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+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>    sgemv_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        TRANS,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *M,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *N,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       alpha,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       A,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       X,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *INCX,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       beta,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>           <span class="keywordtype">float</span> *             C,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *INCY);</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    zgemv_(<span class="keyword">const</span> <span class="keywordtype">char</span> *                TRANS,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        M,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        N,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        <a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *X,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        INCX,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>           std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        INCY);</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span> </div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    cgemv_(<span class="keyword">const</span> <span class="keywordtype">char</span> *               TRANS,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       M,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       N,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       <a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *X,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       INCX,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>           std::complex&lt;float&gt; *      C,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       INCY);</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    dsymv_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        UPLO,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *N,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      alpha,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      A,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_enumvalue" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      X,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *INCX,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      beta,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>           <span class="keywordtype">double</span> *            C,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *INCY);</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>    <a class="code hl_function" href="namespacedftfe_1_1dft_utils.html#a2a7c59f741f731f16db9771b470e66c7">dgesv_</a>(<span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>           <span class="keywordtype">int</span> *   nrhs,</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>           <span class="keywordtype">double</span> *a,</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>           <span class="keywordtype">int</span> *   lda,</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>           <span class="keywordtype">int</span> *   ipiv,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>           <span class="keywordtype">double</span> *b,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>           <span class="keywordtype">int</span> *   ldb,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>           <span class="keywordtype">int</span> *   info);</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>    dsysv_(<span class="keyword">const</span> <span class="keywordtype">char</span> *UPLO,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>           <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>           <span class="keyword">const</span> <span class="keywordtype">int</span> * nrhs,</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>           <span class="keywordtype">double</span> *    a,</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>           <span class="keyword">const</span> <span class="keywordtype">int</span> * lda,</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>           <span class="keywordtype">int</span> *       ipiv,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>           <span class="keywordtype">double</span> *    b,</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>           <span class="keyword">const</span> <span class="keywordtype">int</span> * ldb,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>           <span class="keywordtype">double</span> *    work,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>           <span class="keyword">const</span> <span class="keywordtype">int</span> * lwork,</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>           <span class="keywordtype">int</span> *       info);</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>    dscal_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      alpha,</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>           <span class="keywordtype">double</span> *            x,</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *inc);</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>    sscal_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       alpha,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>           <span class="keywordtype">float</span> *             x,</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *inc);</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    zscal_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        n,</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>           std::complex&lt;double&gt; *      x,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        inc);</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>    zdscal_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *        alpha,</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>            std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  inc);</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    daxpy_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      alpha,</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      x,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incx,</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>           <span class="keywordtype">double</span> *            y,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incy);</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>    dgemm_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        transA,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>           <span class="keyword">const</span> <span class="keywordtype">char</span> *        transB,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *k,</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      alpha,</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      A,</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda,</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      B,</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *ldb,</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      beta,</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>           <span class="keywordtype">double</span> *            C,</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *ldc);</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>    sgemm_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        transA,</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>           <span class="keyword">const</span> <span class="keywordtype">char</span> *        transB,</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *k,</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       alpha,</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       A,</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       B,</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *ldb,</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       beta,</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>           <span class="keywordtype">float</span> *             C,</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *ldc);</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>    dsyevd_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        jobz,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *        uplo,</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>            <span class="keywordtype">double</span> *            A,</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda,</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>            <span class="keywordtype">double</span> *            w,</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>            <span class="keywordtype">double</span> *            work,</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lwork,</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>            <span class="keywordtype">int</span> *               iwork,</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *liwork,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>            <span class="keywordtype">int</span> *               info);</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>    dsygvx_(<span class="keyword">const</span> <span class="keywordtype">int</span> *   itype,</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *  jobz,</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *  range,</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>            <span class="keywordtype">double</span> *      a,</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   lda,</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>            <span class="keywordtype">double</span> *      b,</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   ldb,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *vl,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *vu,</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   il,</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   iu,</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *abstol,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>            <span class="keywordtype">int</span> *         m,</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>            <span class="keywordtype">double</span> *      w,</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>            <span class="keywordtype">double</span> *      z,</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   ldz,</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>            <span class="keywordtype">double</span> *      work,</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   lwork,</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>            <span class="keywordtype">int</span> *         iwork,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>            <span class="keywordtype">int</span> *         ifail,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>            <span class="keywordtype">int</span> *         info);</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>    dsyevx_(<span class="keyword">const</span> <span class="keywordtype">char</span> *  jobz,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *  range,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>            <span class="keywordtype">double</span> *      a,</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   lda,</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *vl,</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *vu,</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   il,</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   iu,</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *abstol,</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>            <span class="keywordtype">int</span> *         m,</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>            <span class="keywordtype">double</span> *      w,</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>            <span class="keywordtype">double</span> *      z,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   ldz,</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>            <span class="keywordtype">double</span> *      work,</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   lwork,</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>            <span class="keywordtype">int</span> *         iwork,</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>            <span class="keywordtype">int</span> *         ifail,</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>            <span class="keywordtype">int</span> *         info);</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>    dlamch_(<span class="keyword">const</span> <span class="keywordtype">char</span> *cmach);</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>    dsyevr_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        jobz,</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *        range,</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *        uplo,</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>            <span class="keywordtype">double</span> *            A,</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda,</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *      vl,</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *      vu,</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *il,</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *iu,</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *      abstol,</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>            <span class="keywordtype">double</span> *            w,</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>            <span class="keywordtype">double</span> *            Z,</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *ldz,</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>            <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *      isuppz,</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>            <span class="keywordtype">double</span> *            work,</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *         lwork,</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span>            <span class="keywordtype">int</span> *               iwork,</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *         liwork,</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>            <span class="keywordtype">int</span> *               info);</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>    dsyrk_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        uplo,</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>           <span class="keyword">const</span> <span class="keywordtype">char</span> *        trans,</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *k,</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      alpha,</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      A,</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda,</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      beta,</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>           <span class="keywordtype">double</span> *            C,</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *ldc);</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>    dsyr_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        uplo,</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *      alpha,</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *      X,</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incx,</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>          <span class="keywordtype">double</span> *            A,</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda);</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>    dsyr2_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        uplo,</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      alpha,</div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      x,</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incx,</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      y,</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incy,</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span>           <span class="keywordtype">double</span> *            a,</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda);</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span>    dcopy_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *      x,</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incx,</div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>           <span class="keywordtype">double</span> *            y,</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incy);</div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span>    scopy_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>           <span class="keyword">const</span> <span class="keywordtype">float</span> *       x,</div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incx,</div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span>           <span class="keywordtype">float</span> *             y,</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incy);</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>    zgemm_(<span class="keyword">const</span> <span class="keywordtype">char</span> *                transA,</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>           <span class="keyword">const</span> <span class="keywordtype">char</span> *                transB,</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        m,</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        n,</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        k,</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        lda,</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *B,</div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        ldb,</div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *beta,</div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>           std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        ldc);</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span>    cgemm_(<span class="keyword">const</span> <span class="keywordtype">char</span> *               transA,</div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span>           <span class="keyword">const</span> <span class="keywordtype">char</span> *               transB,</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       m,</div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       n,</div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       k,</div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *alpha,</div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       lda,</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *B,</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       ldb,</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *beta,</div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>           std::complex&lt;float&gt; *      C,</div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       ldc);</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>    zheevd_(<span class="keyword">const</span> <span class="keywordtype">char</span> *          jobz,</div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span>            std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  lda,</div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span>            <span class="keywordtype">double</span> *              w,</div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span>            std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  lwork,</div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span>            <span class="keywordtype">double</span> *              rwork,</div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  lrwork,</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span>            <span class="keywordtype">int</span> *                 iwork,</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  liwork,</div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span>            <span class="keywordtype">int</span> *                 info);</div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span>    zheevr_(<span class="keyword">const</span> <span class="keywordtype">char</span> *          jobz,</div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *          range,</div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span>            std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  lda,</div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *        vl,</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *        vu,</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  il,</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  iu,</div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *        abstol,</div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span>            <span class="keywordtype">double</span> *              w,</div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span>            std::complex&lt;double&gt; *Z,</div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  ldz,</div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span>            <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        isuppz,</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span>            std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *           lwork,</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span>            <span class="keywordtype">double</span> *              rwork,</div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *           lrwork,</div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span>            <span class="keywordtype">int</span> *                 iwork,</div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *           liwork,</div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span>            <span class="keywordtype">int</span> *                 info);</div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span>    zherk_(<span class="keyword">const</span> <span class="keywordtype">char</span> *                uplo,</div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span>           <span class="keyword">const</span> <span class="keywordtype">char</span> *                trans,</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        n,</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        k,</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *              alpha,</div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        lda,</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span>           <span class="keyword">const</span> <span class="keywordtype">double</span> *              beta,</div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span>           std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        ldc);</div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span>    zcopy_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        n,</div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        incx,</div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span>           std::complex&lt;double&gt; *      y,</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        incy);</div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span> </div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>    ccopy_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       n,</div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>           <span class="keyword">const</span> std::complex&lt;float&gt; *x,</div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       incx,</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>           std::complex&lt;float&gt; *      y,</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       incy);</div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span> </div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span>    std::complex&lt;double&gt;</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span>    zdotc_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        N,</div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *X,</div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        INCX,</div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *Y,</div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        INCY);</div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span>    ddot_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *N,</div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *      X,</div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *INCX,</div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *      Y,</div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *INCY);</div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span> </div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span>    dnrm2_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n, <span class="keyword">const</span> <span class="keywordtype">double</span> *x, <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *incx);</div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span> </div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span>    dznrm2_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        n,</div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        incx);</div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span>    zaxpy_(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        n,</div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *alpha,</div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span>           <span class="keyword">const</span> std::complex&lt;double&gt; *x,</div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        incx,</div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span>           std::complex&lt;double&gt; *      y,</div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span>           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        incy);</div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span>    dpotrf_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        uplo,</div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span>            <span class="keywordtype">double</span> *            a,</div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda,</div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span>            <span class="keywordtype">int</span> *               info);</div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span>    zpotrf_(<span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>            std::complex&lt;double&gt; *a,</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  lda,</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span>            <span class="keywordtype">int</span> *                 info);</div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>    dtrtri_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        uplo,</div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *        diag,</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span>            <span class="keywordtype">double</span> *            a,</div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda,</div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span>            <span class="keywordtype">int</span> *               info);</div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span>    ztrtri_(<span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *          diag,</div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span>            std::complex&lt;double&gt; *a,</div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  lda,</div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span>            <span class="keywordtype">int</span> *                 info);</div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span> </div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span>    <span class="comment">// LU decomoposition of a general matrix</span></div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span>    dgetrf_(<span class="keywordtype">int</span> *M, <span class="keywordtype">int</span> *N, <span class="keywordtype">double</span> *A, <span class="keywordtype">int</span> *lda, <span class="keywordtype">int</span> *IPIV, <span class="keywordtype">int</span> *INFO);</div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span> </div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span>    <span class="comment">// generate inverse of a matrix given its LU decomposition</span></div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span>    dgetri_(<span class="keywordtype">int</span> *   N,</div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span>            <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>            <span class="keywordtype">int</span> *   lda,</div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno">  450</span>            <span class="keywordtype">int</span> *   IPIV,</div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span>            <span class="keywordtype">double</span> *WORK,</div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>            <span class="keywordtype">int</span> *   lwork,</div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span>            <span class="keywordtype">int</span> *   INFO);</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span>  }</div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span> </div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00458" data-start="{" data-end="}">
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">  458</a></span>  <a class="code hl_function" href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transA</a>,</div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transB</a>,</div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *      A,</div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>,</div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldb</a>,</div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno">  468</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span>        <span class="keywordtype">double</span> *            C,</div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldc</a>)</div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span>  {</div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dgemm_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transB</a>, m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, C, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldc</a>);</div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>  }</div>
+</div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span> </div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00476" data-start="{" data-end="}">
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2dadfd9db8344c3f3678dec16f847ac1">  476</a></span>  <a class="code hl_function" href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transA</a>,</div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transB</a>,</div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno">  480</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *       A,</div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>,</div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno">  485</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldb</a>,</div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno">  486</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span>        <span class="keywordtype">float</span> *             C,</div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldc</a>)</div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno">  489</span>  {</div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sgemm_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transB</a>, m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, C, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldc</a>);</div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno">  491</span>  }</div>
+</div>
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno">  492</span> </div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00494" data-start="{" data-end="}">
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aa8e18f003e5d8812e4010339fff58b2f">  494</a></span>  <a class="code hl_function" href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transA</a>,</div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transB</a>,</div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        m,</div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        n,</div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno">  498</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno">  501</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>,</div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno">  502</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno">  503</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldb</a>,</div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno">  504</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno">  505</span>        std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno">  506</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldc</a>)</div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span>  {</div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zgemm_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transB</a>, m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, C, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldc</a>);</div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno">  509</span>  }</div>
+</div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span> </div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00512" data-start="{" data-end="}">
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aef71ffd789e0a80b219b0a56927b135a">  512</a></span>  <a class="code hl_function" href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">xgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transA</a>,</div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> *               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transB</a>,</div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno">  514</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       m,</div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       n,</div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span>        <span class="keyword">const</span> std::complex&lt;float&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span>        <span class="keyword">const</span> std::complex&lt;float&gt; *A,</div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>,</div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno">  520</span>        <span class="keyword">const</span> std::complex&lt;float&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno">  521</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldb</a>,</div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span>        <span class="keyword">const</span> std::complex&lt;float&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span>        std::complex&lt;float&gt; *      C,</div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldc</a>)</div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span>  {</div>
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno">  526</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cgemm_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transB</a>, m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, C, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ldc</a>);</div>
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno">  527</span>  }</div>
+</div>
+<div class="line"><a id="l00528" name="l00528"></a><span class="lineno">  528</span> </div>
+<div class="line"><a id="l00529" name="l00529"></a><span class="lineno">  529</span> </div>
+<div class="line"><a id="l00530" name="l00530"></a><span class="lineno">  530</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00531" data-start="{" data-end="}">
+<div class="line"><a id="l00531" name="l00531"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a28ef5d3da7aac5f881ec00d1a40d5614">  531</a></span>  <a class="code hl_function" href="namespacedftfe.html#a28ef5d3da7aac5f881ec00d1a40d5614">xscal</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00532" name="l00532"></a><span class="lineno">  532</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00533" name="l00533"></a><span class="lineno">  533</span>        <span class="keywordtype">double</span> *            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l00534" name="l00534"></a><span class="lineno">  534</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inc</a>)</div>
+<div class="line"><a id="l00535" name="l00535"></a><span class="lineno">  535</span>  {</div>
+<div class="line"><a id="l00536" name="l00536"></a><span class="lineno">  536</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dscal_</a>(n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inc</a>);</div>
+<div class="line"><a id="l00537" name="l00537"></a><span class="lineno">  537</span>  }</div>
+</div>
+<div class="line"><a id="l00538" name="l00538"></a><span class="lineno">  538</span> </div>
+<div class="line"><a id="l00539" name="l00539"></a><span class="lineno">  539</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00540" data-start="{" data-end="}">
+<div class="line"><a id="l00540" name="l00540"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ad580fa3f6ab6426c92d6818b2326803d">  540</a></span>  <a class="code hl_function" href="namespacedftfe.html#a28ef5d3da7aac5f881ec00d1a40d5614">xscal</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        n,</div>
+<div class="line"><a id="l00541" name="l00541"></a><span class="lineno">  541</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00542" name="l00542"></a><span class="lineno">  542</span>        std::complex&lt;double&gt; *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l00543" name="l00543"></a><span class="lineno">  543</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inc</a>)</div>
+<div class="line"><a id="l00544" name="l00544"></a><span class="lineno">  544</span>  {</div>
+<div class="line"><a id="l00545" name="l00545"></a><span class="lineno">  545</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zscal_</a>(n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inc</a>);</div>
+<div class="line"><a id="l00546" name="l00546"></a><span class="lineno">  546</span>  }</div>
+</div>
+<div class="line"><a id="l00547" name="l00547"></a><span class="lineno">  547</span> </div>
+<div class="line"><a id="l00548" name="l00548"></a><span class="lineno">  548</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00549" data-start="{" data-end="}">
+<div class="line"><a id="l00549" name="l00549"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a0d322b954a8fb2c1281080253b7a82d2">  549</a></span>  <a class="code hl_function" href="namespacedftfe.html#a0d322b954a8fb2c1281080253b7a82d2">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00550" name="l00550"></a><span class="lineno">  550</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l00551" name="l00551"></a><span class="lineno">  551</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">incx</a>,</div>
+<div class="line"><a id="l00552" name="l00552"></a><span class="lineno">  552</span>        <span class="keywordtype">double</span> *            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">y</a>,</div>
+<div class="line"><a id="l00553" name="l00553"></a><span class="lineno">  553</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">incy</a>)</div>
+<div class="line"><a id="l00554" name="l00554"></a><span class="lineno">  554</span>  {</div>
+<div class="line"><a id="l00555" name="l00555"></a><span class="lineno">  555</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dcopy_</a>(n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">incx</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">y</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">incy</a>);</div>
+<div class="line"><a id="l00556" name="l00556"></a><span class="lineno">  556</span>  }</div>
+</div>
+<div class="line"><a id="l00557" name="l00557"></a><span class="lineno">  557</span> </div>
+<div class="line"><a id="l00558" name="l00558"></a><span class="lineno">  558</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00559" data-start="{" data-end="}">
+<div class="line"><a id="l00559" name="l00559"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a4b20c20260a74738a998d138a073c159">  559</a></span>  <a class="code hl_function" href="namespacedftfe.html#a0d322b954a8fb2c1281080253b7a82d2">xcopy</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        n,</div>
+<div class="line"><a id="l00560" name="l00560"></a><span class="lineno">  560</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l00561" name="l00561"></a><span class="lineno">  561</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">incx</a>,</div>
+<div class="line"><a id="l00562" name="l00562"></a><span class="lineno">  562</span>        std::complex&lt;double&gt; *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">y</a>,</div>
+<div class="line"><a id="l00563" name="l00563"></a><span class="lineno">  563</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">incy</a>)</div>
+<div class="line"><a id="l00564" name="l00564"></a><span class="lineno">  564</span>  {</div>
+<div class="line"><a id="l00565" name="l00565"></a><span class="lineno">  565</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">zcopy_</a>(n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">incx</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">y</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">incy</a>);</div>
+<div class="line"><a id="l00566" name="l00566"></a><span class="lineno">  566</span>  }</div>
+</div>
+<div class="line"><a id="l00567" name="l00567"></a><span class="lineno">  567</span><span class="comment"></span> </div>
+<div class="line"><a id="l00568" name="l00568"></a><span class="lineno">  568</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00569" name="l00569"></a><span class="lineno">  569</span><span class="comment">   *  @brief Contains linear algebra functions used in the implementation of an eigen solver</span></div>
+<div class="line"><a id="l00570" name="l00570"></a><span class="lineno">  570</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00571" name="l00571"></a><span class="lineno">  571</span><span class="comment">   *  @author Phani Motamarri, Sambit Das</span></div>
+<div class="line"><a id="l00572" name="l00572"></a><span class="lineno">  572</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00573" data-start="{" data-end="}">
+<div class="line"><a id="l00573" name="l00573"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html">  573</a></span>  <span class="keyword">namespace </span>linearAlgebraOperations</div>
+<div class="line"><a id="l00574" name="l00574"></a><span class="lineno">  574</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00575" name="l00575"></a><span class="lineno">  575</span><span class="comment">    /** @brief Compute inverse of serial matrix using LAPACK LU factorization</span></div>
+<div class="line"><a id="l00576" name="l00576"></a><span class="lineno">  576</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00577" name="l00577"></a><span class="lineno">  577</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00578" name="l00578"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a23f3bab0880944554667262d1ce5b359">  578</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a23f3bab0880944554667262d1ce5b359">inverse</a>(<span class="keywordtype">double</span> *A, <span class="keywordtype">int</span> N);</div>
+<div class="line"><a id="l00579" name="l00579"></a><span class="lineno">  579</span><span class="comment"></span> </div>
+<div class="line"><a id="l00580" name="l00580"></a><span class="lineno">  580</span><span class="comment">    /** @brief Calculates an estimate of lower and upper bounds of a matrix using</span></div>
+<div class="line"><a id="l00581" name="l00581"></a><span class="lineno">  581</span><span class="comment">     *  k-step Lanczos method.</span></div>
+<div class="line"><a id="l00582" name="l00582"></a><span class="lineno">  582</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00583" name="l00583"></a><span class="lineno">  583</span><span class="comment">     *  @param  operatorMatrix An object which has access to the given matrix</span></div>
+<div class="line"><a id="l00584" name="l00584"></a><span class="lineno">  584</span><span class="comment">     *  @param  vect A dummy vector</span></div>
+<div class="line"><a id="l00585" name="l00585"></a><span class="lineno">  585</span><span class="comment">     *  @return std::pair&lt;double,double&gt; An estimate of the lower and upper bound of the given matrix</span></div>
+<div class="line"><a id="l00586" name="l00586"></a><span class="lineno">  586</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00587" name="l00587"></a><span class="lineno">  587</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T, dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="line"><a id="l00588" name="l00588"></a><span class="lineno">  588</span>    std::pair&lt;double, double&gt;</div>
+<div class="line"><a id="l00589" name="l00589"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a322502c3bf760cabc91854f8331fa71e">  589</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a322502c3bf760cabc91854f8331fa71e">lanczosLowerUpperBoundEigenSpectrum</a>(</div>
+<div class="line"><a id="l00590" name="l00590"></a><span class="lineno">  590</span>      <span class="keyword">const</span> std::shared_ptr&lt;<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00591" name="l00591"></a><span class="lineno">  591</span>        &amp;                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00592" name="l00592"></a><span class="lineno">  592</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;memorySpace&gt;</a> &amp;                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00593" name="l00593"></a><span class="lineno">  593</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;T, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00594" name="l00594"></a><span class="lineno">  594</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;T, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Y</a>,</div>
+<div class="line"><a id="l00595" name="l00595"></a><span class="lineno">  595</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;T, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l00596" name="l00596"></a><span class="lineno">  596</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00597" name="l00597"></a><span class="lineno">  597</span> </div>
+<div class="line"><a id="l00598" name="l00598"></a><span class="lineno">  598</span><span class="comment"></span> </div>
+<div class="line"><a id="l00599" name="l00599"></a><span class="lineno">  599</span><span class="comment">    /** @brief Apply Chebyshev filter to a given subspace</span></div>
+<div class="line"><a id="l00600" name="l00600"></a><span class="lineno">  600</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00601" name="l00601"></a><span class="lineno">  601</span><span class="comment">     *  @param[in] operatorMatrix An object which has access to the given matrix</span></div>
+<div class="line"><a id="l00602" name="l00602"></a><span class="lineno">  602</span><span class="comment">     *  @param[in,out]  X Given subspace as a dealii array representing multiple</span></div>
+<div class="line"><a id="l00603" name="l00603"></a><span class="lineno">  603</span><span class="comment">     * fields as a flattened array. In-place update of the given subspace.</span></div>
+<div class="line"><a id="l00604" name="l00604"></a><span class="lineno">  604</span><span class="comment">     *  @param[in]  numberComponents Number of multiple-fields</span></div>
+<div class="line"><a id="l00605" name="l00605"></a><span class="lineno">  605</span><span class="comment">     *  @param[in]  m Chebyshev polynomial degree</span></div>
+<div class="line"><a id="l00606" name="l00606"></a><span class="lineno">  606</span><span class="comment">     *  @param[in]  a lower bound of unwanted spectrum</span></div>
+<div class="line"><a id="l00607" name="l00607"></a><span class="lineno">  607</span><span class="comment">     *  @param[in]  b upper bound of unwanted spectrum</span></div>
+<div class="line"><a id="l00608" name="l00608"></a><span class="lineno">  608</span><span class="comment">     *  @param[in]  a0 lower bound of wanted spectrum</span></div>
+<div class="line"><a id="l00609" name="l00609"></a><span class="lineno">  609</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00610" name="l00610"></a><span class="lineno">  610</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T, dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="line"><a id="l00611" name="l00611"></a><span class="lineno">  611</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00612" name="l00612"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a11c562ce1dd29e6ab95d6087d8f125b7">  612</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a11c562ce1dd29e6ab95d6087d8f125b7">chebyshevFilter</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00613" name="l00613"></a><span class="lineno">  613</span>                    <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;T, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00614" name="l00614"></a><span class="lineno">  614</span>                    <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;T, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Y</a>,</div>
+<div class="line"><a id="l00615" name="l00615"></a><span class="lineno">  615</span>                    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 m,</div>
+<div class="line"><a id="l00616" name="l00616"></a><span class="lineno">  616</span>                    <span class="keyword">const</span> <span class="keywordtype">double</span>                                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>,</div>
+<div class="line"><a id="l00617" name="l00617"></a><span class="lineno">  617</span>                    <span class="keyword">const</span> <span class="keywordtype">double</span>                                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>,</div>
+<div class="line"><a id="l00618" name="l00618"></a><span class="lineno">  618</span>                    <span class="keyword">const</span> <span class="keywordtype">double</span>                                       a0);</div>
+<div class="line"><a id="l00619" name="l00619"></a><span class="lineno">  619</span> </div>
+<div class="line"><a id="l00620" name="l00620"></a><span class="lineno">  620</span> </div>
+<div class="line"><a id="l00621" name="l00621"></a><span class="lineno">  621</span><span class="comment"></span> </div>
+<div class="line"><a id="l00622" name="l00622"></a><span class="lineno">  622</span><span class="comment">    /** @brief Orthogonalize given subspace using GramSchmidt orthogonalization</span></div>
+<div class="line"><a id="l00623" name="l00623"></a><span class="lineno">  623</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00624" name="l00624"></a><span class="lineno">  624</span><span class="comment">     *  @param[in,out]  X Given subspace as flattened array of multi-vectors.</span></div>
+<div class="line"><a id="l00625" name="l00625"></a><span class="lineno">  625</span><span class="comment">     *  In-place update of the given subspace</span></div>
+<div class="line"><a id="l00626" name="l00626"></a><span class="lineno">  626</span><span class="comment">     *  @param[in] numberComponents Number of multiple-fields</span></div>
+<div class="line"><a id="l00627" name="l00627"></a><span class="lineno">  627</span><span class="comment">     *  @param[in] mpiComm global communicator</span></div>
+<div class="line"><a id="l00628" name="l00628"></a><span class="lineno">  628</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00629" name="l00629"></a><span class="lineno">  629</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00630" name="l00630"></a><span class="lineno">  630</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00631" name="l00631"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a7c42c60cf8378c3d8bdb8d2d6a97cf00">  631</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a7c42c60cf8378c3d8bdb8d2d6a97cf00">gramSchmidtOrthogonalization</a>(T *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00632" name="l00632"></a><span class="lineno">  632</span>                                 <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00633" name="l00633"></a><span class="lineno">  633</span>                                 <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>,</div>
+<div class="line"><a id="l00634" name="l00634"></a><span class="lineno">  634</span>                                 <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>);</div>
+<div class="line"><a id="l00635" name="l00635"></a><span class="lineno">  635</span> </div>
+<div class="line"><a id="l00636" name="l00636"></a><span class="lineno">  636</span><span class="comment"></span> </div>
+<div class="line"><a id="l00637" name="l00637"></a><span class="lineno">  637</span><span class="comment">    /** @brief Orthogonalize given subspace using Lowden orthogonalization for double data-type</span></div>
+<div class="line"><a id="l00638" name="l00638"></a><span class="lineno">  638</span><span class="comment">     *  (serial version using LAPACK)</span></div>
+<div class="line"><a id="l00639" name="l00639"></a><span class="lineno">  639</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00640" name="l00640"></a><span class="lineno">  640</span><span class="comment">     *  @param[in,out]  X Given subspace as flattened array of multi-vectors.</span></div>
+<div class="line"><a id="l00641" name="l00641"></a><span class="lineno">  641</span><span class="comment">     *  In-place update of the given subspace</span></div>
+<div class="line"><a id="l00642" name="l00642"></a><span class="lineno">  642</span><span class="comment">     *  @param[in] numberComponents Number of multiple-fields</span></div>
+<div class="line"><a id="l00643" name="l00643"></a><span class="lineno">  643</span><span class="comment">     *  @param[in] mpiComm global communicator</span></div>
+<div class="line"><a id="l00644" name="l00644"></a><span class="lineno">  644</span><span class="comment">     *  @return flag indicating success/failure. 1 for failure, 0 for success</span></div>
+<div class="line"><a id="l00645" name="l00645"></a><span class="lineno">  645</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00646" name="l00646"></a><span class="lineno">  646</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00647" name="l00647"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a7fbcfc34fd019e4704b2a8ddf4b1bd94">  647</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a7fbcfc34fd019e4704b2a8ddf4b1bd94">lowdenOrthogonalization</a>(std::vector&lt;dataTypes::number&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00648" name="l00648"></a><span class="lineno">  648</span>                            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00649" name="l00649"></a><span class="lineno">  649</span>                            <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00650" name="l00650"></a><span class="lineno">  650</span>                            <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00651" name="l00651"></a><span class="lineno">  651</span> </div>
+<div class="line"><a id="l00652" name="l00652"></a><span class="lineno">  652</span><span class="comment"></span> </div>
+<div class="line"><a id="l00653" name="l00653"></a><span class="lineno">  653</span><span class="comment">    /** @brief Orthogonalize given subspace using Pseudo-Gram-Schmidt orthogonalization</span></div>
+<div class="line"><a id="l00654" name="l00654"></a><span class="lineno">  654</span><span class="comment">     * (serial version using LAPACK, parallel version using ScaLAPACK)</span></div>
+<div class="line"><a id="l00655" name="l00655"></a><span class="lineno">  655</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00656" name="l00656"></a><span class="lineno">  656</span><span class="comment">     *  @param[in,out]  X Given subspace as flattened array of multi-vectors.</span></div>
+<div class="line"><a id="l00657" name="l00657"></a><span class="lineno">  657</span><span class="comment">     *  In-place update of the given subspace</span></div>
+<div class="line"><a id="l00658" name="l00658"></a><span class="lineno">  658</span><span class="comment">     *  @param[in] numberComponents Number of multiple-fields</span></div>
+<div class="line"><a id="l00659" name="l00659"></a><span class="lineno">  659</span><span class="comment">     *  @param[in] mpiCommParent parent communicator</span></div>
+<div class="line"><a id="l00660" name="l00660"></a><span class="lineno">  660</span><span class="comment">     *  @param[in] interBandGroupComm interpool communicator for parallelization</span></div>
+<div class="line"><a id="l00661" name="l00661"></a><span class="lineno">  661</span><span class="comment">     * over band groups</span></div>
+<div class="line"><a id="l00662" name="l00662"></a><span class="lineno">  662</span><span class="comment">     *  @param[in] mpiComm domain decomposition communicator</span></div>
+<div class="line"><a id="l00663" name="l00663"></a><span class="lineno">  663</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00664" name="l00664"></a><span class="lineno">  664</span><span class="comment">     *  @return flag indicating success/failure. 1 for failure, 0 for success</span></div>
+<div class="line"><a id="l00665" name="l00665"></a><span class="lineno">  665</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00666" name="l00666"></a><span class="lineno">  666</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00667" name="l00667"></a><span class="lineno">  667</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00668" name="l00668"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#aece2d5de1c664b00010ff47f5633e6af">  668</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#aece2d5de1c664b00010ff47f5633e6af">pseudoGramSchmidtOrthogonalization</a>(<a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>,</div>
+<div class="line"><a id="l00669" name="l00669"></a><span class="lineno">  669</span>                                       T *                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00670" name="l00670"></a><span class="lineno">  670</span>                                       <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00671" name="l00671"></a><span class="lineno">  671</span>                                       <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>,</div>
+<div class="line"><a id="l00672" name="l00672"></a><span class="lineno">  672</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00673" name="l00673"></a><span class="lineno">  673</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     interBandGroupComm,</div>
+<div class="line"><a id="l00674" name="l00674"></a><span class="lineno">  674</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00675" name="l00675"></a><span class="lineno">  675</span>                                       <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useMixedPrec</a>,</div>
+<div class="line"><a id="l00676" name="l00676"></a><span class="lineno">  676</span>                                       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00677" name="l00677"></a><span class="lineno">  677</span> </div>
+<div class="line"><a id="l00678" name="l00678"></a><span class="lineno">  678</span><span class="comment"></span> </div>
+<div class="line"><a id="l00679" name="l00679"></a><span class="lineno">  679</span><span class="comment">    /** @brief Compute Rayleigh-Ritz projection</span></div>
+<div class="line"><a id="l00680" name="l00680"></a><span class="lineno">  680</span><span class="comment">     *  (serial version using LAPACK, parallel version using ScaLAPACK)</span></div>
+<div class="line"><a id="l00681" name="l00681"></a><span class="lineno">  681</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00682" name="l00682"></a><span class="lineno">  682</span><span class="comment">     *  @param[in] operatorMatrix An object which has access to the given matrix</span></div>
+<div class="line"><a id="l00683" name="l00683"></a><span class="lineno">  683</span><span class="comment">     *  @param[in,out]  X Given subspace as flattened array of multi-vectors.</span></div>
+<div class="line"><a id="l00684" name="l00684"></a><span class="lineno">  684</span><span class="comment">     *  In-place rotated subspace</span></div>
+<div class="line"><a id="l00685" name="l00685"></a><span class="lineno">  685</span><span class="comment">     *  @param[in] numberComponents Number of vectors</span></div>
+<div class="line"><a id="l00686" name="l00686"></a><span class="lineno">  686</span><span class="comment">     *  @param[in] mpiCommDomain parent communicator</span></div>
+<div class="line"><a id="l00687" name="l00687"></a><span class="lineno">  687</span><span class="comment">     *  @param[in] interBandGroupComm interpool communicator for parallelization</span></div>
+<div class="line"><a id="l00688" name="l00688"></a><span class="lineno">  688</span><span class="comment">     * over band groups</span></div>
+<div class="line"><a id="l00689" name="l00689"></a><span class="lineno">  689</span><span class="comment">     *  @param[in] mpiCommDomain domain decomposition communicator</span></div>
+<div class="line"><a id="l00690" name="l00690"></a><span class="lineno">  690</span><span class="comment">     *  @param[out] eigenValues of the Projected Hamiltonian</span></div>
+<div class="line"><a id="l00691" name="l00691"></a><span class="lineno">  691</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00692" name="l00692"></a><span class="lineno">  692</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00693" name="l00693"></a><span class="lineno">  693</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00694" name="l00694"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a1e50d3a2a5f747e04587bf6a651f97d4">  694</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a1e50d3a2a5f747e04587bf6a651f97d4">rayleighRitzGEP</a>(</div>
+<div class="line"><a id="l00695" name="l00695"></a><span class="lineno">  695</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00696" name="l00696"></a><span class="lineno">  696</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>,</div>
+<div class="line"><a id="l00697" name="l00697"></a><span class="lineno">  697</span>      T *                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00698" name="l00698"></a><span class="lineno">  698</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00699" name="l00699"></a><span class="lineno">  699</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>,</div>
+<div class="line"><a id="l00700" name="l00700"></a><span class="lineno">  700</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00701" name="l00701"></a><span class="lineno">  701</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   interBandGroupComm,</div>
+<div class="line"><a id="l00702" name="l00702"></a><span class="lineno">  702</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00703" name="l00703"></a><span class="lineno">  703</span>      std::vector&lt;double&gt; &amp;                              eigenValues,</div>
+<div class="line"><a id="l00704" name="l00704"></a><span class="lineno">  704</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useMixedPrec</a>,</div>
+<div class="line"><a id="l00705" name="l00705"></a><span class="lineno">  705</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00706" name="l00706"></a><span class="lineno">  706</span> </div>
+<div class="line"><a id="l00707" name="l00707"></a><span class="lineno">  707</span><span class="comment"></span> </div>
+<div class="line"><a id="l00708" name="l00708"></a><span class="lineno">  708</span><span class="comment">    /** @brief Compute Rayleigh-Ritz projection</span></div>
+<div class="line"><a id="l00709" name="l00709"></a><span class="lineno">  709</span><span class="comment">     *  (serial version using LAPACK, parallel version using ScaLAPACK)</span></div>
+<div class="line"><a id="l00710" name="l00710"></a><span class="lineno">  710</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00711" name="l00711"></a><span class="lineno">  711</span><span class="comment">     *  @param[in] operatorMatrix An object which has access to the given matrix</span></div>
+<div class="line"><a id="l00712" name="l00712"></a><span class="lineno">  712</span><span class="comment">     *  @param[in,out]  X Given subspace as flattened array of multi-vectors.</span></div>
+<div class="line"><a id="l00713" name="l00713"></a><span class="lineno">  713</span><span class="comment">     *  In-place rotated subspace</span></div>
+<div class="line"><a id="l00714" name="l00714"></a><span class="lineno">  714</span><span class="comment">     *  @param[in] numberComponents Number of vectors</span></div>
+<div class="line"><a id="l00715" name="l00715"></a><span class="lineno">  715</span><span class="comment">     *  @param[in] mpiCommParent parent mpi communicator</span></div>
+<div class="line"><a id="l00716" name="l00716"></a><span class="lineno">  716</span><span class="comment">     *  @param[in] interBandGroupComm interpool communicator for parallelization</span></div>
+<div class="line"><a id="l00717" name="l00717"></a><span class="lineno">  717</span><span class="comment">     * over band groups</span></div>
+<div class="line"><a id="l00718" name="l00718"></a><span class="lineno">  718</span><span class="comment">     *  @param[in] mpiCommDomain domain decomposition communicator</span></div>
+<div class="line"><a id="l00719" name="l00719"></a><span class="lineno">  719</span><span class="comment">     *  @param[out] eigenValues of the Projected Hamiltonian</span></div>
+<div class="line"><a id="l00720" name="l00720"></a><span class="lineno">  720</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00721" name="l00721"></a><span class="lineno">  721</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00722" name="l00722"></a><span class="lineno">  722</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00723" name="l00723"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a6d413e7fa9852584fe53464b4c52b917">  723</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a6d413e7fa9852584fe53464b4c52b917">rayleighRitz</a>(</div>
+<div class="line"><a id="l00724" name="l00724"></a><span class="lineno">  724</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00725" name="l00725"></a><span class="lineno">  725</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>,</div>
+<div class="line"><a id="l00726" name="l00726"></a><span class="lineno">  726</span>      T *                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00727" name="l00727"></a><span class="lineno">  727</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00728" name="l00728"></a><span class="lineno">  728</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>,</div>
+<div class="line"><a id="l00729" name="l00729"></a><span class="lineno">  729</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00730" name="l00730"></a><span class="lineno">  730</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   interBandGroupComm,</div>
+<div class="line"><a id="l00731" name="l00731"></a><span class="lineno">  731</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00732" name="l00732"></a><span class="lineno">  732</span>      std::vector&lt;double&gt; &amp;                              eigenValues,</div>
+<div class="line"><a id="l00733" name="l00733"></a><span class="lineno">  733</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00734" name="l00734"></a><span class="lineno">  734</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">doCommAfterBandParal</a> = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00735" name="l00735"></a><span class="lineno">  735</span><span class="comment"></span> </div>
+<div class="line"><a id="l00736" name="l00736"></a><span class="lineno">  736</span><span class="comment">    /** @brief Compute Rayleigh-Ritz projection in case of spectrum split using direct diagonalization</span></div>
+<div class="line"><a id="l00737" name="l00737"></a><span class="lineno">  737</span><span class="comment">     *  (serial version using LAPACK, parallel version using ScaLAPACK)</span></div>
+<div class="line"><a id="l00738" name="l00738"></a><span class="lineno">  738</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00739" name="l00739"></a><span class="lineno">  739</span><span class="comment">     *  @param[in] operatorMatrix An object which has access to the given matrix</span></div>
+<div class="line"><a id="l00740" name="l00740"></a><span class="lineno">  740</span><span class="comment">     *  @param[in]  X Given subspace as flattened array of multi-vectors.</span></div>
+<div class="line"><a id="l00741" name="l00741"></a><span class="lineno">  741</span><span class="comment">     *  @param[out] Y rotated subspace of top states</span></div>
+<div class="line"><a id="l00742" name="l00742"></a><span class="lineno">  742</span><span class="comment">     *  @param[in] numberComponents Number of vectors</span></div>
+<div class="line"><a id="l00743" name="l00743"></a><span class="lineno">  743</span><span class="comment">     *  @param[in] numberCoreStates Number of core states to be used for</span></div>
+<div class="line"><a id="l00744" name="l00744"></a><span class="lineno">  744</span><span class="comment">     * spectrum splitting</span></div>
+<div class="line"><a id="l00745" name="l00745"></a><span class="lineno">  745</span><span class="comment">     *  @param[in] mpiCommParent parent mpi communicator</span></div>
+<div class="line"><a id="l00746" name="l00746"></a><span class="lineno">  746</span><span class="comment">     *  @param[in] interBandGroupComm interpool communicator for parallelization</span></div>
+<div class="line"><a id="l00747" name="l00747"></a><span class="lineno">  747</span><span class="comment">     * over band groups</span></div>
+<div class="line"><a id="l00748" name="l00748"></a><span class="lineno">  748</span><span class="comment">     *  @param[in] mpiCommDomain domain decomposition communicator</span></div>
+<div class="line"><a id="l00749" name="l00749"></a><span class="lineno">  749</span><span class="comment">     *  @param[out] eigenValues of the Projected Hamiltonian</span></div>
+<div class="line"><a id="l00750" name="l00750"></a><span class="lineno">  750</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00751" name="l00751"></a><span class="lineno">  751</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00752" name="l00752"></a><span class="lineno">  752</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00753" name="l00753"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a6fecb8b6d7675660b6d9591ae7da2060">  753</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a6fecb8b6d7675660b6d9591ae7da2060">rayleighRitzGEPSpectrumSplitDirect</a>(</div>
+<div class="line"><a id="l00754" name="l00754"></a><span class="lineno">  754</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00755" name="l00755"></a><span class="lineno">  755</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>,</div>
+<div class="line"><a id="l00756" name="l00756"></a><span class="lineno">  756</span>      T *                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00757" name="l00757"></a><span class="lineno">  757</span>      T *                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Y</a>,</div>
+<div class="line"><a id="l00758" name="l00758"></a><span class="lineno">  758</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00759" name="l00759"></a><span class="lineno">  759</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>,</div>
+<div class="line"><a id="l00760" name="l00760"></a><span class="lineno">  760</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberCoreStates</a>,</div>
+<div class="line"><a id="l00761" name="l00761"></a><span class="lineno">  761</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00762" name="l00762"></a><span class="lineno">  762</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   interBandGroupComm,</div>
+<div class="line"><a id="l00763" name="l00763"></a><span class="lineno">  763</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00764" name="l00764"></a><span class="lineno">  764</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useMixedPrec</a>,</div>
+<div class="line"><a id="l00765" name="l00765"></a><span class="lineno">  765</span>      std::vector&lt;double&gt; &amp;                              eigenValues,</div>
+<div class="line"><a id="l00766" name="l00766"></a><span class="lineno">  766</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00767" name="l00767"></a><span class="lineno">  767</span> </div>
+<div class="line"><a id="l00768" name="l00768"></a><span class="lineno">  768</span><span class="comment"></span> </div>
+<div class="line"><a id="l00769" name="l00769"></a><span class="lineno">  769</span><span class="comment">    /** @brief Compute Rayleigh-Ritz projection in case of spectrum split using direct diagonalization</span></div>
+<div class="line"><a id="l00770" name="l00770"></a><span class="lineno">  770</span><span class="comment">     *  (serial version using LAPACK, parallel version using ScaLAPACK)</span></div>
+<div class="line"><a id="l00771" name="l00771"></a><span class="lineno">  771</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00772" name="l00772"></a><span class="lineno">  772</span><span class="comment">     *  @param[in] operatorMatrix An object which has access to the given matrix</span></div>
+<div class="line"><a id="l00773" name="l00773"></a><span class="lineno">  773</span><span class="comment">     *  @param[in]  X Given subspace as flattened array of multi-vectors.</span></div>
+<div class="line"><a id="l00774" name="l00774"></a><span class="lineno">  774</span><span class="comment">     *  @param[out] Y rotated subspace of top states</span></div>
+<div class="line"><a id="l00775" name="l00775"></a><span class="lineno">  775</span><span class="comment">     *  @param[in] numberComponents Number of vectors</span></div>
+<div class="line"><a id="l00776" name="l00776"></a><span class="lineno">  776</span><span class="comment">     *  @param[in] numberCoreStates Number of core states to be used for</span></div>
+<div class="line"><a id="l00777" name="l00777"></a><span class="lineno">  777</span><span class="comment">     * spectrum splitting</span></div>
+<div class="line"><a id="l00778" name="l00778"></a><span class="lineno">  778</span><span class="comment">     *  @param[in] mpiCommParent parent mpi communicator</span></div>
+<div class="line"><a id="l00779" name="l00779"></a><span class="lineno">  779</span><span class="comment">     *  @param[in] interBandGroupComm interpool communicator for parallelization</span></div>
+<div class="line"><a id="l00780" name="l00780"></a><span class="lineno">  780</span><span class="comment">     * over band groups</span></div>
+<div class="line"><a id="l00781" name="l00781"></a><span class="lineno">  781</span><span class="comment">     *  @param[in] mpiCommDomain domain decomposition communicator</span></div>
+<div class="line"><a id="l00782" name="l00782"></a><span class="lineno">  782</span><span class="comment">     *  @param[out] eigenValues of the Projected Hamiltonian</span></div>
+<div class="line"><a id="l00783" name="l00783"></a><span class="lineno">  783</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00784" name="l00784"></a><span class="lineno">  784</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00785" name="l00785"></a><span class="lineno">  785</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00786" name="l00786"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#ae4021b3e2cbeae96bdbe4ca9ea11405b">  786</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#ae4021b3e2cbeae96bdbe4ca9ea11405b">rayleighRitzSpectrumSplitDirect</a>(</div>
+<div class="line"><a id="l00787" name="l00787"></a><span class="lineno">  787</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00788" name="l00788"></a><span class="lineno">  788</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>,</div>
+<div class="line"><a id="l00789" name="l00789"></a><span class="lineno">  789</span>      <span class="keyword">const</span> T *                                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00790" name="l00790"></a><span class="lineno">  790</span>      T *                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Y</a>,</div>
+<div class="line"><a id="l00791" name="l00791"></a><span class="lineno">  791</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00792" name="l00792"></a><span class="lineno">  792</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>,</div>
+<div class="line"><a id="l00793" name="l00793"></a><span class="lineno">  793</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberCoreStates</a>,</div>
+<div class="line"><a id="l00794" name="l00794"></a><span class="lineno">  794</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00795" name="l00795"></a><span class="lineno">  795</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   interBandGroupComm,</div>
+<div class="line"><a id="l00796" name="l00796"></a><span class="lineno">  796</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00797" name="l00797"></a><span class="lineno">  797</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useMixedPrec</a>,</div>
+<div class="line"><a id="l00798" name="l00798"></a><span class="lineno">  798</span>      std::vector&lt;double&gt; &amp;                              eigenValues,</div>
+<div class="line"><a id="l00799" name="l00799"></a><span class="lineno">  799</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00800" name="l00800"></a><span class="lineno">  800</span> </div>
+<div class="line"><a id="l00801" name="l00801"></a><span class="lineno">  801</span><span class="comment"></span> </div>
+<div class="line"><a id="l00802" name="l00802"></a><span class="lineno">  802</span><span class="comment">    /** @brief Compute residual norm associated with eigenValue problem of the given operator</span></div>
+<div class="line"><a id="l00803" name="l00803"></a><span class="lineno">  803</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00804" name="l00804"></a><span class="lineno">  804</span><span class="comment">     *  @param[in] operatorMatrix An object which has access to the given matrix</span></div>
+<div class="line"><a id="l00805" name="l00805"></a><span class="lineno">  805</span><span class="comment">     *  @param[in]  X Given subspace as STL vector of dealii vectors</span></div>
+<div class="line"><a id="l00806" name="l00806"></a><span class="lineno">  806</span><span class="comment">     *  @param[in]  eigenValues eigenValues of the operator</span></div>
+<div class="line"><a id="l00807" name="l00807"></a><span class="lineno">  807</span><span class="comment">     *  @param[in]  mpiCommParent parent mpi communicator</span></div>
+<div class="line"><a id="l00808" name="l00808"></a><span class="lineno">  808</span><span class="comment">     *  @param[in]  mpiCommDomain domain decomposition communicator</span></div>
+<div class="line"><a id="l00809" name="l00809"></a><span class="lineno">  809</span><span class="comment">     *  @param[out] residualNorms of the eigen Value problem</span></div>
+<div class="line"><a id="l00810" name="l00810"></a><span class="lineno">  810</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00811" name="l00811"></a><span class="lineno">  811</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00812" name="l00812"></a><span class="lineno">  812</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00813" name="l00813"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a1a9d6fec142e95c8885cd2e4f2ddc697">  813</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a1a9d6fec142e95c8885cd2e4f2ddc697">computeEigenResidualNorm</a>(</div>
+<div class="line"><a id="l00814" name="l00814"></a><span class="lineno">  814</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00815" name="l00815"></a><span class="lineno">  815</span>      T *                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00816" name="l00816"></a><span class="lineno">  816</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                        eigenValues,</div>
+<div class="line"><a id="l00817" name="l00817"></a><span class="lineno">  817</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00818" name="l00818"></a><span class="lineno">  818</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>,</div>
+<div class="line"><a id="l00819" name="l00819"></a><span class="lineno">  819</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00820" name="l00820"></a><span class="lineno">  820</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00821" name="l00821"></a><span class="lineno">  821</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   interBandGroupComm,</div>
+<div class="line"><a id="l00822" name="l00822"></a><span class="lineno">  822</span>      std::vector&lt;double&gt; &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">residualNorm</a>,</div>
+<div class="line"><a id="l00823" name="l00823"></a><span class="lineno">  823</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00824" name="l00824"></a><span class="lineno">  824</span><span class="comment"></span> </div>
+<div class="line"><a id="l00825" name="l00825"></a><span class="lineno">  825</span><span class="comment">    /** @brief Compute first order response in density matrix with respect to perturbation in the Hamiltonian.</span></div>
+<div class="line"><a id="l00826" name="l00826"></a><span class="lineno">  826</span><span class="comment">     * Perturbation is computed in the eigenbasis.</span></div>
+<div class="line"><a id="l00827" name="l00827"></a><span class="lineno">  827</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00828" name="l00828"></a><span class="lineno">  828</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00829" name="l00829"></a><span class="lineno">  829</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00830" name="l00830"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a9012f161a67342f72010e3e47e661c85">  830</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a9012f161a67342f72010e3e47e661c85">densityMatrixEigenBasisFirstOrderResponse</a>(</div>
+<div class="line"><a id="l00831" name="l00831"></a><span class="lineno">  831</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00832" name="l00832"></a><span class="lineno">  832</span>      T *                                                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00833" name="l00833"></a><span class="lineno">  833</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 N,</div>
+<div class="line"><a id="l00834" name="l00834"></a><span class="lineno">  834</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberLocalDofs</a>,</div>
+<div class="line"><a id="l00835" name="l00835"></a><span class="lineno">  835</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00836" name="l00836"></a><span class="lineno">  836</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00837" name="l00837"></a><span class="lineno">  837</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   interBandGroupComm,</div>
+<div class="line"><a id="l00838" name="l00838"></a><span class="lineno">  838</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                        eigenValues,</div>
+<div class="line"><a id="l00839" name="l00839"></a><span class="lineno">  839</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                                       fermiEnergy,</div>
+<div class="line"><a id="l00840" name="l00840"></a><span class="lineno">  840</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityMatDerFermiEnergy</a>,</div>
+<div class="line"><a id="l00841" name="l00841"></a><span class="lineno">  841</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>,</div>
+<div class="line"><a id="l00842" name="l00842"></a><span class="lineno">  842</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00843" name="l00843"></a><span class="lineno">  843</span><span class="comment"></span> </div>
+<div class="line"><a id="l00844" name="l00844"></a><span class="lineno">  844</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00845" name="l00845"></a><span class="lineno">  845</span><span class="comment">     * @brief Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj</span></div>
+<div class="line"><a id="l00846" name="l00846"></a><span class="lineno">  846</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00847" name="l00847"></a><span class="lineno">  847</span><span class="comment">     * @param X Vector of Vectors containing multi-wavefunction fields</span></div>
+<div class="line"><a id="l00848" name="l00848"></a><span class="lineno">  848</span><span class="comment">     * @param numberComponents number of wavefunctions associated with a given node</span></div>
+<div class="line"><a id="l00849" name="l00849"></a><span class="lineno">  849</span><span class="comment">     * @param ProjMatrix projected small matrix</span></div>
+<div class="line"><a id="l00850" name="l00850"></a><span class="lineno">  850</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00851" name="l00851"></a><span class="lineno">  851</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00852" name="l00852"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a2eb9fbf18509b95d0892fc25c7aa7496">  852</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a2eb9fbf18509b95d0892fc25c7aa7496">XtHX</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00853" name="l00853"></a><span class="lineno">  853</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataTypes::number</a> *                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00854" name="l00854"></a><span class="lineno">  854</span>         <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00855" name="l00855"></a><span class="lineno">  855</span>         <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberLocalDofs</a>,</div>
+<div class="line"><a id="l00856" name="l00856"></a><span class="lineno">  856</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00857" name="l00857"></a><span class="lineno">  857</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   interBandGroupComm,</div>
+<div class="line"><a id="l00858" name="l00858"></a><span class="lineno">  858</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00859" name="l00859"></a><span class="lineno">  859</span>         std::vector&lt;dataTypes::number&gt; &amp;                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ProjHam</a>);</div>
+<div class="line"><a id="l00860" name="l00860"></a><span class="lineno">  860</span><span class="comment"></span> </div>
+<div class="line"><a id="l00861" name="l00861"></a><span class="lineno">  861</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00862" name="l00862"></a><span class="lineno">  862</span><span class="comment">     * @brief Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj</span></div>
+<div class="line"><a id="l00863" name="l00863"></a><span class="lineno">  863</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00864" name="l00864"></a><span class="lineno">  864</span><span class="comment">     * @param X Vector of Vectors containing multi-wavefunction fields</span></div>
+<div class="line"><a id="l00865" name="l00865"></a><span class="lineno">  865</span><span class="comment">     * @param numberComponents number of wavefunctions associated with a given node</span></div>
+<div class="line"><a id="l00866" name="l00866"></a><span class="lineno">  866</span><span class="comment">     * @param processGrid two-dimensional processor grid corresponding to the parallel projHamPar</span></div>
+<div class="line"><a id="l00867" name="l00867"></a><span class="lineno">  867</span><span class="comment">     * @param projHamPar parallel ScaLAPACKMatrix which stores the computed projection</span></div>
+<div class="line"><a id="l00868" name="l00868"></a><span class="lineno">  868</span><span class="comment">     * of the operation into the given subspace</span></div>
+<div class="line"><a id="l00869" name="l00869"></a><span class="lineno">  869</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00870" name="l00870"></a><span class="lineno">  870</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00871" name="l00871"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#acae01905e82bfa7979ef685989bf0f63">  871</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a2eb9fbf18509b95d0892fc25c7aa7496">XtHX</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00872" name="l00872"></a><span class="lineno">  872</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataTypes::number</a> *                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00873" name="l00873"></a><span class="lineno">  873</span>         <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>,</div>
+<div class="line"><a id="l00874" name="l00874"></a><span class="lineno">  874</span>         <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberLocalDofs</a>,</div>
+<div class="line"><a id="l00875" name="l00875"></a><span class="lineno">  875</span>         <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00876" name="l00876"></a><span class="lineno">  876</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00877" name="l00877"></a><span class="lineno">  877</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   interBandGroupComm,</div>
+<div class="line"><a id="l00878" name="l00878"></a><span class="lineno">  878</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00879" name="l00879"></a><span class="lineno">  879</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">projHamPar</a>,</div>
+<div class="line"><a id="l00880" name="l00880"></a><span class="lineno">  880</span>         <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00881" name="l00881"></a><span class="lineno">  881</span> </div>
+<div class="line"><a id="l00882" name="l00882"></a><span class="lineno">  882</span><span class="comment"></span> </div>
+<div class="line"><a id="l00883" name="l00883"></a><span class="lineno">  883</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00884" name="l00884"></a><span class="lineno">  884</span><span class="comment">     * @brief Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj</span></div>
+<div class="line"><a id="l00885" name="l00885"></a><span class="lineno">  885</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00886" name="l00886"></a><span class="lineno">  886</span><span class="comment">     * @param X Vector of Vectors containing multi-wavefunction fields</span></div>
+<div class="line"><a id="l00887" name="l00887"></a><span class="lineno">  887</span><span class="comment">     * @param totalNumberComponents number of wavefunctions associated with a given node</span></div>
+<div class="line"><a id="l00888" name="l00888"></a><span class="lineno">  888</span><span class="comment">     * @param singlePrecComponents number of wavecfuntions starting from the first for</span></div>
+<div class="line"><a id="l00889" name="l00889"></a><span class="lineno">  889</span><span class="comment">     * which the project Hamiltionian block will be computed in single</span></div>
+<div class="line"><a id="l00890" name="l00890"></a><span class="lineno">  890</span><span class="comment">     * procession. However the cross blocks will still be computed in double</span></div>
+<div class="line"><a id="l00891" name="l00891"></a><span class="lineno">  891</span><span class="comment">     * precision.</span></div>
+<div class="line"><a id="l00892" name="l00892"></a><span class="lineno">  892</span><span class="comment">     * @param processGrid two-dimensional processor grid corresponding to the parallel projHamPar</span></div>
+<div class="line"><a id="l00893" name="l00893"></a><span class="lineno">  893</span><span class="comment">     * @param projHamPar parallel ScaLAPACKMatrix which stores the computed projection</span></div>
+<div class="line"><a id="l00894" name="l00894"></a><span class="lineno">  894</span><span class="comment">     * of the operation into the given subspace</span></div>
+<div class="line"><a id="l00895" name="l00895"></a><span class="lineno">  895</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00896" name="l00896"></a><span class="lineno">  896</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00897" name="l00897"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations.html#a6999b6c6820532b37a4716a01c53e365">  897</a></span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a6999b6c6820532b37a4716a01c53e365">XtHXMixedPrec</a>(</div>
+<div class="line"><a id="l00898" name="l00898"></a><span class="lineno">  898</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass&lt;dftfe::utils::MemorySpace::HOST&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>,</div>
+<div class="line"><a id="l00899" name="l00899"></a><span class="lineno">  899</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dataTypes::number</a> *                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00900" name="l00900"></a><span class="lineno">  900</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00901" name="l00901"></a><span class="lineno">  901</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">singlePrecComponents</a>,</div>
+<div class="line"><a id="l00902" name="l00902"></a><span class="lineno">  902</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberLocalDofs</a>,</div>
+<div class="line"><a id="l00903" name="l00903"></a><span class="lineno">  903</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00904" name="l00904"></a><span class="lineno">  904</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>,</div>
+<div class="line"><a id="l00905" name="l00905"></a><span class="lineno">  905</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                   interBandGroupComm,</div>
+<div class="line"><a id="l00906" name="l00906"></a><span class="lineno">  906</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00907" name="l00907"></a><span class="lineno">  907</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">projHamPar</a>,</div>
+<div class="line"><a id="l00908" name="l00908"></a><span class="lineno">  908</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00909" name="l00909"></a><span class="lineno">  909</span> </div>
+<div class="line"><a id="l00910" name="l00910"></a><span class="lineno">  910</span>  } <span class="comment">// namespace linearAlgebraOperations</span></div>
+</div>
+<div class="line"><a id="l00911" name="l00911"></a><span class="lineno">  911</span> </div>
+<div class="line"><a id="l00912" name="l00912"></a><span class="lineno">  912</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00913" name="l00913"></a><span class="lineno">  913</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></div><div class="ttdoc">Manager class for ELPA and ScaLAPACK.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a></div><div class="ttdoc">An class template to encapsulate a MultiVector. A MultiVector is a collection of  vectors belonging t...</div><div class="ttdef"><b>Definition</b> MultiVector.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aelpa_scala_manager_8h_html"><div class="ttname"><a href="elpa_scala_manager_8h.html">elpaScalaManager.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1dft_utils_html_a2a7c59f741f731f16db9771b470e66c7"><div class="ttname"><a href="namespacedftfe_1_1dft_utils.html#a2a7c59f741f731f16db9771b470e66c7">dftfe::dftUtils::dgesv_</a></div><div class="ttdeci">void dgesv_(int *N, int *NRHS, double *A, int *LDA, int *IPIV, double *B, int *LDB, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a11c562ce1dd29e6ab95d6087d8f125b7"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a11c562ce1dd29e6ab95d6087d8f125b7">dftfe::linearAlgebraOperations::chebyshevFilter</a></div><div class="ttdeci">void chebyshevFilter(operatorDFTClass&lt; memorySpace &gt; &amp;operatorMatrix, dftfe::linearAlgebra::MultiVector&lt; T, memorySpace &gt; &amp;X, dftfe::linearAlgebra::MultiVector&lt; T, memorySpace &gt; &amp;Y, const unsigned int m, const double a, const double b, const double a0)</div><div class="ttdoc">Apply Chebyshev filter to a given subspace.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a1a9d6fec142e95c8885cd2e4f2ddc697"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a1a9d6fec142e95c8885cd2e4f2ddc697">dftfe::linearAlgebraOperations::computeEigenResidualNorm</a></div><div class="ttdeci">void computeEigenResidualNorm(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, T *X, const std::vector&lt; double &gt; &amp;eigenValues, const unsigned int numberComponents, const unsigned int numberDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;mpiCommDomain, const MPI_Comm &amp;interBandGroupComm, std::vector&lt; double &gt; &amp;residualNorm, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute residual norm associated with eigenValue problem of the given operator.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a1e50d3a2a5f747e04587bf6a651f97d4"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a1e50d3a2a5f747e04587bf6a651f97d4">dftfe::linearAlgebraOperations::rayleighRitzGEP</a></div><div class="ttdeci">void rayleighRitzGEP(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, elpaScalaManager &amp;elpaScala, T *X, const unsigned int numberComponents, const unsigned int numberDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, std::vector&lt; double &gt; &amp;eigenValues, const bool useMixedPrec, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute Rayleigh-Ritz projection (serial version using LAPACK, parallel version using ScaLAPACK)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a23f3bab0880944554667262d1ce5b359"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a23f3bab0880944554667262d1ce5b359">dftfe::linearAlgebraOperations::inverse</a></div><div class="ttdeci">void inverse(double *A, int N)</div><div class="ttdoc">Compute inverse of serial matrix using LAPACK LU factorization.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a2eb9fbf18509b95d0892fc25c7aa7496"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a2eb9fbf18509b95d0892fc25c7aa7496">dftfe::linearAlgebraOperations::XtHX</a></div><div class="ttdeci">void XtHX(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, const dataTypes::number *X, const unsigned int numberComponents, const unsigned int numberLocalDofs, const MPI_Comm &amp;mpiCommDomain, const MPI_Comm &amp;interBandGroupComm, const dftParameters &amp;dftParams, std::vector&lt; dataTypes::number &gt; &amp;ProjHam)</div><div class="ttdoc">Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a322502c3bf760cabc91854f8331fa71e"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a322502c3bf760cabc91854f8331fa71e">dftfe::linearAlgebraOperations::lanczosLowerUpperBoundEigenSpectrum</a></div><div class="ttdeci">std::pair&lt; double, double &gt; lanczosLowerUpperBoundEigenSpectrum(const std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; memorySpace &gt; &gt; &amp;BLASWrapperPtr, operatorDFTClass&lt; memorySpace &gt; &amp;operatorMatrix, dftfe::linearAlgebra::MultiVector&lt; T, memorySpace &gt; &amp;X, dftfe::linearAlgebra::MultiVector&lt; T, memorySpace &gt; &amp;Y, dftfe::linearAlgebra::MultiVector&lt; T, memorySpace &gt; &amp;Z, const dftParameters &amp;dftParams)</div><div class="ttdoc">Calculates an estimate of lower and upper bounds of a matrix using k-step Lanczos method.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a6999b6c6820532b37a4716a01c53e365"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a6999b6c6820532b37a4716a01c53e365">dftfe::linearAlgebraOperations::XtHXMixedPrec</a></div><div class="ttdeci">void XtHXMixedPrec(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, const dataTypes::number *X, const unsigned int totalNumberComponents, const unsigned int singlePrecComponents, const unsigned int numberLocalDofs, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const MPI_Comm &amp;mpiCommDomain, const MPI_Comm &amp;interBandGroupComm, const dftParameters &amp;dftParams, dftfe::ScaLAPACKMatrix&lt; dataTypes::number &gt; &amp;projHamPar, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)</div><div class="ttdoc">Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a6d413e7fa9852584fe53464b4c52b917"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a6d413e7fa9852584fe53464b4c52b917">dftfe::linearAlgebraOperations::rayleighRitz</a></div><div class="ttdeci">void rayleighRitz(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, elpaScalaManager &amp;elpaScala, T *X, const unsigned int numberComponents, const unsigned int numberDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, std::vector&lt; double &gt; &amp;eigenValues, const dftParameters &amp;dftParams, const bool doCommAfterBandParal=true)</div><div class="ttdoc">Compute Rayleigh-Ritz projection (serial version using LAPACK, parallel version using ScaLAPACK)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a6fecb8b6d7675660b6d9591ae7da2060"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a6fecb8b6d7675660b6d9591ae7da2060">dftfe::linearAlgebraOperations::rayleighRitzGEPSpectrumSplitDirect</a></div><div class="ttdeci">void rayleighRitzGEPSpectrumSplitDirect(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, elpaScalaManager &amp;elpaScala, T *X, T *Y, const unsigned int numberComponents, const unsigned int numberDofs, const unsigned int numberCoreStates, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, const bool useMixedPrec, std::vector&lt; double &gt; &amp;eigenValues, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute Rayleigh-Ritz projection in case of spectrum split using direct diagonalization (serial versi...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a7c42c60cf8378c3d8bdb8d2d6a97cf00"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a7c42c60cf8378c3d8bdb8d2d6a97cf00">dftfe::linearAlgebraOperations::gramSchmidtOrthogonalization</a></div><div class="ttdeci">void gramSchmidtOrthogonalization(T *X, const unsigned int numberComponents, const unsigned int numberDofs, const MPI_Comm &amp;mpiComm)</div><div class="ttdoc">Orthogonalize given subspace using GramSchmidt orthogonalization.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a7fbcfc34fd019e4704b2a8ddf4b1bd94"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a7fbcfc34fd019e4704b2a8ddf4b1bd94">dftfe::linearAlgebraOperations::lowdenOrthogonalization</a></div><div class="ttdeci">unsigned int lowdenOrthogonalization(std::vector&lt; dataTypes::number &gt; &amp;X, const unsigned int numberComponents, const MPI_Comm &amp;mpiComm, const dftParameters &amp;dftParams)</div><div class="ttdoc">Orthogonalize given subspace using Lowden orthogonalization for double data-type (serial version usin...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a9012f161a67342f72010e3e47e661c85"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a9012f161a67342f72010e3e47e661c85">dftfe::linearAlgebraOperations::densityMatrixEigenBasisFirstOrderResponse</a></div><div class="ttdeci">void densityMatrixEigenBasisFirstOrderResponse(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, T *X, const unsigned int N, const unsigned int numberLocalDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;mpiCommDomain, const MPI_Comm &amp;interBandGroupComm, const std::vector&lt; double &gt; &amp;eigenValues, const double fermiEnergy, std::vector&lt; double &gt; &amp;densityMatDerFermiEnergy, elpaScalaManager &amp;elpaScala, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute first order response in density matrix with respect to perturbation in the Hamiltonian....</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_ae4021b3e2cbeae96bdbe4ca9ea11405b"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#ae4021b3e2cbeae96bdbe4ca9ea11405b">dftfe::linearAlgebraOperations::rayleighRitzSpectrumSplitDirect</a></div><div class="ttdeci">void rayleighRitzSpectrumSplitDirect(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, elpaScalaManager &amp;elpaScala, const T *X, T *Y, const unsigned int numberComponents, const unsigned int numberDofs, const unsigned int numberCoreStates, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, const bool useMixedPrec, std::vector&lt; double &gt; &amp;eigenValues, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute Rayleigh-Ritz projection in case of spectrum split using direct diagonalization (serial versi...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_aece2d5de1c664b00010ff47f5633e6af"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#aece2d5de1c664b00010ff47f5633e6af">dftfe::linearAlgebraOperations::pseudoGramSchmidtOrthogonalization</a></div><div class="ttdeci">unsigned int pseudoGramSchmidtOrthogonalization(elpaScalaManager &amp;elpaScala, T *X, const unsigned int numberComponents, const unsigned int numberDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, const bool useMixedPrec, const dftParameters &amp;dftParams)</div><div class="ttdoc">Orthogonalize given subspace using Pseudo-Gram-Schmidt orthogonalization (serial version using LAPACK...</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a0d322b954a8fb2c1281080253b7a82d2"><div class="ttname"><a href="namespacedftfe.html#a0d322b954a8fb2c1281080253b7a82d2">dftfe::xcopy</a></div><div class="ttdeci">void xcopy(const unsigned int *n, const double *x, const unsigned int *incx, double *y, const unsigned int *incy)</div><div class="ttdef"><b>Definition</b> linearAlgebraOperations.h:549</div></div>
+<div class="ttc" id="anamespacedftfe_html_a28ef5d3da7aac5f881ec00d1a40d5614"><div class="ttname"><a href="namespacedftfe.html#a28ef5d3da7aac5f881ec00d1a40d5614">dftfe::xscal</a></div><div class="ttdeci">void xscal(const unsigned int *n, const double *alpha, double *x, const unsigned int *inc)</div><div class="ttdef"><b>Definition</b> linearAlgebraOperations.h:531</div></div>
+<div class="ttc" id="anamespacedftfe_html_a828f84688b0712b000dc44a95959d8e1"><div class="ttname"><a href="namespacedftfe.html#a828f84688b0712b000dc44a95959d8e1">dftfe::xgemm</a></div><div class="ttdeci">void xgemm(const char *transA, const char *transB, const unsigned int *m, const unsigned int *n, const unsigned int *k, const double *alpha, const double *A, const unsigned int *lda, const double *B, const unsigned int *ldb, const double *beta, double *C, const unsigned int *ldc)</div><div class="ttdef"><b>Definition</b> linearAlgebraOperations.h:458</div></div>
+<div class="ttc" id="anamespacedftfe_html_a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7"><div class="ttname"><a href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">dftfe::densityFamilyType::LDA</a></div><div class="ttdeci">@ LDA</div></div>
+<div class="ttc" id="aoperator_8h_html"><div class="ttname"><a href="operator_8h.html">operator.h</a></div></div>
+<div class="ttc" id="aprocess__grid_8h_html"><div class="ttname"><a href="process__grid_8h.html">process_grid.h</a></div></div>
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+<div class="contents">
+<a href="linear_algebra_operations_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#  ifndef linearAlgebraOperationsDevice_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#    define linearAlgebraOperationsDevice_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#    include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    include &lt;<a class="code" href="operator_8h.html">operator.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &quot;<a class="code" href="process__grid_8h.html">process_grid.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &quot;<a class="code" href="scalapack_wrapper_8h.html">scalapackWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &quot;<a class="code" href="elpa_scala_manager_8h.html">elpaScalaManager.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#    include &quot;<a class="code" href="device_direct_c_c_l_wrapper_8h.html">deviceDirectCCLWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#    include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>{</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keyword">extern</span> <span class="stringliteral">&quot;C&quot;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    dsyevd_(<span class="keyword">const</span> <span class="keywordtype">char</span> *        jobz,</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *        uplo,</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>            <span class="keywordtype">double</span> *            A,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lda,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>            <span class="keywordtype">double</span> *            w,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>            <span class="keywordtype">double</span> *            work,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *lwork,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>            <span class="keywordtype">int</span> *               iwork,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *liwork,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>            <span class="keywordtype">int</span> *               info);</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    zheevd_(<span class="keyword">const</span> <span class="keywordtype">char</span> *          jobz,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>            std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  lda,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>            <span class="keywordtype">double</span> *              w,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>            std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  lwork,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>            <span class="keywordtype">double</span> *              rwork,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  lrwork,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>            <span class="keywordtype">int</span> *                 iwork,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> *  liwork,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>            <span class="keywordtype">int</span> *                 info);</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>  }</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment"></span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">   *  @brief Contains functions for linear algebra operations on Device</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">   *  @author Sambit Das</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>  <span class="keyword">namespace </span>linearAlgebraOperationsDevice</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">    /** @brief Apply Chebyshev filter to a given subspace</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     *  @param[in] operatorMatrix An object which has access to the given matrix</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     *  @param[in,out]  X Given subspace as a dealii array representing multiple</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     * fields as a flattened array. In-place update of the given subspace.</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     *  @param[in]  numberComponents Number of multiple-fields</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     *  @param[in]  m Chebyshev polynomial degree</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     *  @param[in]  a lower bound of unwanted spectrum</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     *  @param[in]  b upper bound of unwanted spectrum</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     *  @param[in]  a0 lower bound of wanted spectrum</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>    chebyshevFilterOverlapComputeCommunication(</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt; &amp;X1,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt; &amp;Y1,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt; &amp;X2,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt;<a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt; &amp;Y2,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                                    m,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                                                          a,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                                                          b,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                                                          a0);</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment"></span> </div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">    /** @brief Computes Sc=X^{T}*Xc.</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    fillParallelOverlapMatScalapack(</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                        X,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               M,</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               N,</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;               handle,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 mpiCommDomain,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>      utils::DeviceCCLWrapper &amp;                        devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;processGrid,</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;      overlapMatPar,</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>      <span class="keyword">const</span> dftParameters &amp;                            dftParams);</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span> </div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span> </div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment"></span> </div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">    /** @brief Computes Sc=X^{T}*Xc.</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>    fillParallelOverlapMatScalapackAsyncComputeCommun(</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                        X,</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               M,</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               N,</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;               handle,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 mpiCommDomain,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>      utils::DeviceCCLWrapper &amp;                        devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;processGrid,</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;      overlapMatPar,</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>      <span class="keyword">const</span> dftParameters &amp;                            dftParams);</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span> </div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span> </div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment"></span> </div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">    /** @brief Computes Sc=X^{T}*Xc.</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>    fillParallelOverlapMatMixedPrecScalapackAsyncComputeCommun(</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                        X,</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               M,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               N,</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;               handle,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 mpiCommDomain,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>      utils::DeviceCCLWrapper &amp;                        devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;processGrid,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;      overlapMatPar,</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>      <span class="keyword">const</span> dftParameters &amp;                            dftParams);</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment"></span> </div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">    /** @brief Computes Sc=X^{T}*Xc.</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>    fillParallelOverlapMatMixedPrecCommunScalapackAsyncComputeCommun(</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                        X,</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               M,</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               N,</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;               handle,</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 mpiCommDomain,</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>      utils::DeviceCCLWrapper &amp;                        devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;processGrid,</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;      overlapMatPar,</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>      <span class="keyword">const</span> dftParameters &amp;                            dftParams);</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment"></span> </div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">    /** @brief Computes Sc=X^{T}*Xc.</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>    fillParallelOverlapMatMixedPrecScalapack(</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                        X,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               M,</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               N,</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;               handle,</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 mpiCommDomain,</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>      utils::DeviceCCLWrapper &amp;                        devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;processGrid,</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;      overlapMatPar,</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>      <span class="keyword">const</span> dftParameters &amp;                            dftParams);</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span> </div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span> </div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment"></span> </div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">    /** @brief CGS orthogonalization</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#aece2d5de1c664b00010ff47f5633e6af">pseudoGramSchmidtOrthogonalization</a>(</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>      elpaScalaManager &amp;                elpaScala,</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *               X,</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                M,</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                N,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>      <span class="keyword">const</span> MPI_Comm &amp;                  mpiCommParent,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>      <span class="keyword">const</span> MPI_Comm &amp;                  mpiCommDomain,</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>      utils::DeviceCCLWrapper &amp;         devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>      <span class="keyword">const</span> MPI_Comm &amp;                  interBandGroupComm,</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;handle,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>      <span class="keyword">const</span> dftParameters &amp;             dftParams,</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                        useMixedPrecOverall = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span> </div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>    subspaceRotationScalapack(</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                              X,</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               M,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               N,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;               handle,</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;processGrid,</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 mpiCommDomain,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>      utils::DeviceCCLWrapper &amp;                        devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;rotationMatPar,</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>      <span class="keyword">const</span> dftParameters &amp;                            dftParams,</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> rotationMatTranspose   = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> isRotationMatLowerTria = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span> </div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span> </div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>    subspaceRotationSpectrumSplitScalapack(</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                        X,</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                              XFrac,</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               M,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               N,</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               Nfr,</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;               handle,</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;processGrid,</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 mpiCommDomain,</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>      utils::DeviceCCLWrapper &amp;                        devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;rotationMatPar,</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>      <span class="keyword">const</span> dftParameters &amp;                            dftParams,</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> rotationMatTranspose = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span> </div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>    subspaceRotationCGSMixedPrecScalapack(</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                              X,</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               M,</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               N,</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;               handle,</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;processGrid,</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 mpiCommDomain,</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>      utils::DeviceCCLWrapper &amp;                        devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;rotationMatPar,</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>      <span class="keyword">const</span> dftParameters &amp;                            dftParams,</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> rotationMatTranspose = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span> </div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span> </div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>    subspaceRotationRRMixedPrecScalapack(</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                              X,</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               M,</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               N,</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;               handle,</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;processGrid,</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 mpiCommDomain,</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span>      utils::DeviceCCLWrapper &amp;                        devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>      <span class="keyword">const</span> MPI_Comm &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;rotationMatPar,</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>      <span class="keyword">const</span> dftParameters &amp;                            dftParams,</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> rotationMatTranspose = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span> </div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span> </div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a6d413e7fa9852584fe53464b4c52b917">rayleighRitz</a>(</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>      elpaScalaManager &amp;                                   elpaScala,</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                                  X,</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            Xb,</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            HXb,</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   M,</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   N,</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommParent,</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommDomain,</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span>      utils::DeviceCCLWrapper &amp;         devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span>      <span class="keyword">const</span> MPI_Comm &amp;                  interBandGroupComm,</div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>      std::vector&lt;double&gt; &amp;             eigenValues,</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;handle,</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>      <span class="keyword">const</span> dftParameters &amp;             dftParams,</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                        useMixedPrecOverall = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span> </div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a1e50d3a2a5f747e04587bf6a651f97d4">rayleighRitzGEP</a>(</div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span>      elpaScalaManager &amp;                                   elpaScala,</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                                  X,</div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            Xb,</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            HXb,</div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   M,</div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   N,</div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommParent,</div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommDomain,</div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span>      utils::DeviceCCLWrapper &amp;         devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span>      <span class="keyword">const</span> MPI_Comm &amp;                  interBandGroupComm,</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>      std::vector&lt;double&gt; &amp;             eigenValues,</div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;handle,</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>      <span class="keyword">const</span> dftParameters &amp;             dftParams,</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                        useMixedPrecOverall = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span> </div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a6fecb8b6d7675660b6d9591ae7da2060">rayleighRitzGEPSpectrumSplitDirect</a>(</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span>      elpaScalaManager &amp;                                   elpaScala,</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                                  X,</div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                                  XFrac,</div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            Xb,</div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            HXb,</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   M,</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   N,</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   Noc,</div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommParent,</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommDomain,</div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>      utils::DeviceCCLWrapper &amp;         devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span>      <span class="keyword">const</span> MPI_Comm &amp;                  interBandGroupComm,</div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>      std::vector&lt;double&gt; &amp;             eigenValues,</div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;handle,</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span>      <span class="keyword">const</span> dftParameters &amp;             dftParams,</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                        useMixedPrecOverall = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span> </div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span> </div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a9012f161a67342f72010e3e47e661c85">densityMatrixEigenBasisFirstOrderResponse</a>(</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                                  X,</div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            Xb,</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            HXb,</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   M,</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   N,</div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommParent,</div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommDomain,</div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span>      utils::DeviceCCLWrapper &amp;         devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span>      <span class="keyword">const</span> MPI_Comm &amp;                  interBandGroupComm,</div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;       eigenValues,</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                      fermiEnergy,</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span>      std::vector&lt;double&gt; &amp;             densityMatDerFermiEnergy,</div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span>      <a class="code hl_class" href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a> &amp;         elpaScala,</div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;handle,</div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span>      <span class="keyword">const</span> dftParameters &amp;             dftParams);</div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span> </div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a1a9d6fec142e95c8885cd2e4f2ddc697">computeEigenResidualNorm</a>(</div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span>      <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                                  X,</div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            Xb,</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            HXb,</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   M,</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   N,</div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                          eigenValues,</div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommParent,</div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     mpiCommDomain,</div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span>      <span class="keyword">const</span> MPI_Comm &amp;                                     interBandGroupComm,</div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;                   handle,</div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span>      std::vector&lt;double&gt; &amp;                                residualNorm,</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span>      <span class="keyword">const</span> dftParameters &amp;                                dftParams,</div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> useBandParal = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span> </div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span>    <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations.html#a2eb9fbf18509b95d0892fc25c7aa7496">XtHX</a>(operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span>         <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                            X,</div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span>         distributedDeviceVec&lt;dataTypes::number&gt; &amp;            XBlock,</div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span>         distributedDeviceVec&lt;dataTypes::number&gt; &amp;            HXBlock,</div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span>         <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   M,</div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span>         <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   N,</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;                   handle,</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>         <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;    processGrid,</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;          projHamPar,</div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span>         utils::DeviceCCLWrapper &amp;devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span>         <span class="keyword">const</span> MPI_Comm &amp;         mpiCommDomain,</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span>         <span class="keyword">const</span> MPI_Comm &amp;         interBandGroupComm,</div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span>         <span class="keyword">const</span> dftParameters &amp;    dftParams,</div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span>         <span class="keyword">const</span> <span class="keywordtype">bool</span> onlyHPrimePartForFirstOrderDensityMatResponse = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span> </div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span>    XtHXMixedPrecOverlapComputeCommun(</div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                            X,</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            XBlock,</div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            HXBlock,</div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   M,</div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   N,</div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   Noc,</div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;                   handle,</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;    processGrid,</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;          projHamPar,</div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span>      utils::DeviceCCLWrapper &amp;devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span>      <span class="keyword">const</span> MPI_Comm &amp;         mpiCommDomain,</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span>      <span class="keyword">const</span> MPI_Comm &amp;         interBandGroupComm,</div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span>      <span class="keyword">const</span> dftParameters &amp;    dftParams,</div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> onlyHPrimePartForFirstOrderDensityMatResponse = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span> </div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span>    XtHXOverlapComputeCommun(</div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                            X,</div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            XBlock,</div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            HXBlock,</div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   M,</div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   N,</div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;                   handle,</div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;    processGrid,</div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;          projHamPar,</div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span>      utils::DeviceCCLWrapper &amp;devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span>      <span class="keyword">const</span> MPI_Comm &amp;         mpiCommDomain,</div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span>      <span class="keyword">const</span> MPI_Comm &amp;         interBandGroupComm,</div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span>      <span class="keyword">const</span> dftParameters &amp;    dftParams,</div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> onlyHPrimePartForFirstOrderDensityMatResponse = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span> </div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span>    XtHXMixedPrecCommunOverlapComputeCommun(</div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span>      operatorDFTClass&lt;dftfe::utils::MemorySpace::DEVICE&gt; &amp;operatorMatrix,</div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *                            X,</div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            XBlock,</div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span>      distributedDeviceVec&lt;dataTypes::number&gt; &amp;            HXBlock,</div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   M,</div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   N,</div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                   Noc,</div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;                   handle,</div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;    processGrid,</div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;dataTypes::number&gt;</a> &amp;          projHamPar,</div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span>      utils::DeviceCCLWrapper &amp;devicecclMpiCommDomain,</div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span>      <span class="keyword">const</span> MPI_Comm &amp;         mpiCommDomain,</div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>      <span class="keyword">const</span> MPI_Comm &amp;         interBandGroupComm,</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>      <span class="keyword">const</span> dftParameters &amp;    dftParams,</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> onlyHPrimePartForFirstOrderDensityMatResponse = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span> </div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>  } <span class="comment">// namespace linearAlgebraOperationsDevice</span></div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1elpa_scala_manager_html"><div class="ttname"><a href="classdftfe_1_1elpa_scala_manager.html">dftfe::elpaScalaManager</a></div><div class="ttdoc">Manager class for ELPA and ScaLAPACK.</div><div class="ttdef"><b>Definition</b> elpaScalaManager.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a></div><div class="ttdoc">An class template to encapsulate a MultiVector. A MultiVector is a collection of  vectors belonging t...</div><div class="ttdef"><b>Definition</b> MultiVector.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adevice_direct_c_c_l_wrapper_8h_html"><div class="ttname"><a href="device_direct_c_c_l_wrapper_8h.html">deviceDirectCCLWrapper.h</a></div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aelpa_scala_manager_8h_html"><div class="ttname"><a href="elpa_scala_manager_8h.html">elpaScalaManager.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1data_types_html_ae16b50f6fbf917006c2e4078cf81e274"><div class="ttname"><a href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dftfe::dataTypes::number</a></div><div class="ttdeci">double number</div><div class="ttdef"><b>Definition</b> dftfeDataTypes.h:44</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a1a9d6fec142e95c8885cd2e4f2ddc697"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a1a9d6fec142e95c8885cd2e4f2ddc697">dftfe::linearAlgebraOperations::computeEigenResidualNorm</a></div><div class="ttdeci">void computeEigenResidualNorm(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, T *X, const std::vector&lt; double &gt; &amp;eigenValues, const unsigned int numberComponents, const unsigned int numberDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;mpiCommDomain, const MPI_Comm &amp;interBandGroupComm, std::vector&lt; double &gt; &amp;residualNorm, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute residual norm associated with eigenValue problem of the given operator.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a1e50d3a2a5f747e04587bf6a651f97d4"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a1e50d3a2a5f747e04587bf6a651f97d4">dftfe::linearAlgebraOperations::rayleighRitzGEP</a></div><div class="ttdeci">void rayleighRitzGEP(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, elpaScalaManager &amp;elpaScala, T *X, const unsigned int numberComponents, const unsigned int numberDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, std::vector&lt; double &gt; &amp;eigenValues, const bool useMixedPrec, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute Rayleigh-Ritz projection (serial version using LAPACK, parallel version using ScaLAPACK)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a2eb9fbf18509b95d0892fc25c7aa7496"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a2eb9fbf18509b95d0892fc25c7aa7496">dftfe::linearAlgebraOperations::XtHX</a></div><div class="ttdeci">void XtHX(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, const dataTypes::number *X, const unsigned int numberComponents, const unsigned int numberLocalDofs, const MPI_Comm &amp;mpiCommDomain, const MPI_Comm &amp;interBandGroupComm, const dftParameters &amp;dftParams, std::vector&lt; dataTypes::number &gt; &amp;ProjHam)</div><div class="ttdoc">Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a6d413e7fa9852584fe53464b4c52b917"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a6d413e7fa9852584fe53464b4c52b917">dftfe::linearAlgebraOperations::rayleighRitz</a></div><div class="ttdeci">void rayleighRitz(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, elpaScalaManager &amp;elpaScala, T *X, const unsigned int numberComponents, const unsigned int numberDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, std::vector&lt; double &gt; &amp;eigenValues, const dftParameters &amp;dftParams, const bool doCommAfterBandParal=true)</div><div class="ttdoc">Compute Rayleigh-Ritz projection (serial version using LAPACK, parallel version using ScaLAPACK)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a6fecb8b6d7675660b6d9591ae7da2060"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a6fecb8b6d7675660b6d9591ae7da2060">dftfe::linearAlgebraOperations::rayleighRitzGEPSpectrumSplitDirect</a></div><div class="ttdeci">void rayleighRitzGEPSpectrumSplitDirect(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, elpaScalaManager &amp;elpaScala, T *X, T *Y, const unsigned int numberComponents, const unsigned int numberDofs, const unsigned int numberCoreStates, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, const bool useMixedPrec, std::vector&lt; double &gt; &amp;eigenValues, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute Rayleigh-Ritz projection in case of spectrum split using direct diagonalization (serial versi...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_a9012f161a67342f72010e3e47e661c85"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#a9012f161a67342f72010e3e47e661c85">dftfe::linearAlgebraOperations::densityMatrixEigenBasisFirstOrderResponse</a></div><div class="ttdeci">void densityMatrixEigenBasisFirstOrderResponse(operatorDFTClass&lt; dftfe::utils::MemorySpace::HOST &gt; &amp;operatorMatrix, T *X, const unsigned int N, const unsigned int numberLocalDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;mpiCommDomain, const MPI_Comm &amp;interBandGroupComm, const std::vector&lt; double &gt; &amp;eigenValues, const double fermiEnergy, std::vector&lt; double &gt; &amp;densityMatDerFermiEnergy, elpaScalaManager &amp;elpaScala, const dftParameters &amp;dftParams)</div><div class="ttdoc">Compute first order response in density matrix with respect to perturbation in the Hamiltonian....</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_html_aece2d5de1c664b00010ff47f5633e6af"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations.html#aece2d5de1c664b00010ff47f5633e6af">dftfe::linearAlgebraOperations::pseudoGramSchmidtOrthogonalization</a></div><div class="ttdeci">unsigned int pseudoGramSchmidtOrthogonalization(elpaScalaManager &amp;elpaScala, T *X, const unsigned int numberComponents, const unsigned int numberDofs, const MPI_Comm &amp;mpiCommParent, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiCommDomain, const bool useMixedPrec, const dftParameters &amp;dftParams)</div><div class="ttdoc">Orthogonalize given subspace using Pseudo-Gram-Schmidt orthogonalization (serial version using LAPACK...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="aoperator_8h_html"><div class="ttname"><a href="operator_8h.html">operator.h</a></div></div>
+<div class="ttc" id="aprocess__grid_8h_html"><div class="ttname"><a href="process__grid_8h.html">process_grid.h</a></div></div>
+<div class="ttc" id="ascalapack_wrapper_8h_html"><div class="ttname"><a href="scalapack_wrapper_8h.html">scalapackWrapper.h</a></div></div>
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+  <div class="headertitle"><div class="title">linearAlgebraOperationsInternal.h File Reference</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="operator_8h_source.html">operator.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="process__grid_8h_source.html">process_grid.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="scalapack_wrapper_8h_source.html">scalapackWrapper.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &lt;elpa/elpa.h&gt;</code><br />
+<code>#include &lt;unordered_map&gt;</code><br />
+</div>
+<p><a href="linear_algebra_operations_internal_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1linear_algebra_operations" id="r_namespacedftfe_1_1linear_algebra_operations"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations.html">dftfe::linearAlgebraOperations</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1linear_algebra_operations"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains linear algebra functions used in the implementation of an eigen solver. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1linear_algebra_operations_1_1internal" id="r_namespacedftfe_1_1linear_algebra_operations_1_1internal"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html">dftfe::linearAlgebraOperations::internal</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1linear_algebra_operations_1_1internal"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains internal functions used in linearAlgebraOperations. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:af89cc23ee6f73c883aa9118a960de7a3" id="r_af89cc23ee6f73c883aa9118a960de7a3"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#af89cc23ee6f73c883aa9118a960de7a3">dftfe::linearAlgebraOperations::internal::setupELPAHandleParameters</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;mpi_communicator, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGridCommunicatorActive</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">na</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nev</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpaHandle</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:af89cc23ee6f73c883aa9118a960de7a3"><td class="mdescLeft">&#160;</td><td class="mdescRight">setup ELPA parameters.  <br /></td></tr>
+<tr class="separator:af89cc23ee6f73c883aa9118a960de7a3"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a0bdaa7479769cdd6a30ab41d702f1fb9" id="r_a0bdaa7479769cdd6a30ab41d702f1fb9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a0bdaa7479769cdd6a30ab41d702f1fb9">dftfe::linearAlgebraOperations::internal::createProcessGridSquareMatrix</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;mpi_communicator, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> size, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">useOnlyThumbRule</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:a0bdaa7479769cdd6a30ab41d702f1fb9"><td class="mdescLeft">&#160;</td><td class="mdescRight">Wrapper function to create a two dimensional processor grid for a square matrix in dftfe::ScaLAPACKMatrix storage format.  <br /></td></tr>
+<tr class="separator:a0bdaa7479769cdd6a30ab41d702f1fb9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6a31afb29381fc4e6b6fcefccaaedd17" id="r_a6a31afb29381fc4e6b6fcefccaaedd17"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a6a31afb29381fc4e6b6fcefccaaedd17">dftfe::linearAlgebraOperations::internal::createProcessGridRectangularMatrix</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;mpi_communicator, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sizeRows</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sizeColumns</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a6a31afb29381fc4e6b6fcefccaaedd17"><td class="mdescLeft">&#160;</td><td class="mdescRight">Wrapper function to create a two dimensional processor grid for a rectangular matrix in dftfe::ScaLAPACKMatrix storage format.  <br /></td></tr>
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+<tr class="memdesc:a6d03dd66f5aaf2768bc1af6f8362cf3d"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Q is rotationMatPar (N x N).  <br /></td></tr>
+<tr class="separator:a6d03dd66f5aaf2768bc1af6f8362cf3d"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a0905baf1d7c457180580c64f1a57d2ed"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes Y^{T}=Q*X^{T}.  <br /></td></tr>
+<tr class="separator:a0905baf1d7c457180580c64f1a57d2ed"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:afbf8d821857e0f111897ecdb8ce4db5a"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes Y^{T}=Q*X^{T}.  <br /></td></tr>
+<tr class="separator:afbf8d821857e0f111897ecdb8ce4db5a"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:a23ba10da48e0fb28d232bee3c9df411f"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a23ba10da48e0fb28d232bee3c9df411f">dftfe::linearAlgebraOperations::internal::subspaceRotationCGSMixedPrec</a> (T *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArray</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArrayLocalSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatPar</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatTranspose</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">doCommAfterBandParal</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>)</td></tr>
+<tr class="memdesc:a23ba10da48e0fb28d232bee3c9df411f"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Q is rotationMatPar (N x N).  <br /></td></tr>
+<tr class="separator:a23ba10da48e0fb28d232bee3c9df411f"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef linearAlgebraOperationsInternal_h</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define linearAlgebraOperationsInternal_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="operator_8h.html">operator.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="process__grid_8h.html">process_grid.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="scalapack_wrapper_8h.html">scalapackWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;elpa/elpa.h&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;unordered_map&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>{</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  <span class="keyword">namespace </span>linearAlgebraOperations</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">     *  @brief Contains internal functions used in linearAlgebraOperations</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     *  @author Sambit Das</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     */</span></div>
+<div class="foldopen" id="foldopen00037" data-start="{" data-end="}">
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html">   37</a></span>    <span class="keyword">namespace </span>internal</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    {<span class="comment"></span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">      /** @brief setup ELPA parameters.</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#af89cc23ee6f73c883aa9118a960de7a3">   43</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#af89cc23ee6f73c883aa9118a960de7a3">setupELPAHandleParameters</a>(</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;mpi_communicator,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGridCommunicatorActive</a>,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">na</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nev</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp;                                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elpaHandle</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment"></span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">      /** @brief Wrapper function to create a two dimensional processor grid for a square matrix in</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">       * dftfe::ScaLAPACKMatrix storage format.</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a0bdaa7479769cdd6a30ab41d702f1fb9">   58</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a0bdaa7479769cdd6a30ab41d702f1fb9">createProcessGridSquareMatrix</a>(</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                           mpi_communicator,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span>                             size,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>        std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span>                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useOnlyThumbRule</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment"></span> </div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">      /** @brief Wrapper function to create a two dimensional processor grid for a rectangular matrix in</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">       * dftfe::ScaLAPACKMatrix storage format.</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a6a31afb29381fc4e6b6fcefccaaedd17">   70</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a6a31afb29381fc4e6b6fcefccaaedd17">createProcessGridRectangularMatrix</a>(</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                           mpi_communicator,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span>                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeRows</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span>                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sizeColumns</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>        std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment"></span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">      /** @brief Creates global row/column id to local row/column ids for dftfe::ScaLAPACKMatrix</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#afaed6d79685ef81cd4312ed4ac61c158">   83</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#afaed6d79685ef81cd4312ed4ac61c158">createGlobalToLocalIdMapsScaLAPACKMat</a>(</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mat</a>,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>        std::unordered_map&lt;unsigned int, unsigned int&gt; &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalToLocalRowIdMap</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>        std::unordered_map&lt;unsigned int, unsigned int&gt;</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>          &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalToLocalColumnIdMap</a>);</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment"></span> </div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">      /** @brief Mpi all reduce of ScaLAPACKMat across a given inter communicator.</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">       * Used for band parallelization.</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#abbb04264506d10f84faf370ff41e9622">   97</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#abbb04264506d10f84faf370ff41e9622">sumAcrossInterCommScaLAPACKMat</a>(</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mat</a>,</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">interComm</a>);</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span> </div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment"></span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">      /** @brief scale a ScaLAPACKMat with a scalar</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a735a697df81b760e87196b3e137420e8">  110</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a735a697df81b760e87196b3e137420e8">scaleScaLAPACKMat</a>(</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mat</a>,</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>        <span class="keyword">const</span> T                                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalar</a>);</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span> </div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment"></span> </div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">      /** @brief MPI_Bcast of ScaLAPACKMat across a given inter communicator from a given broadcast root.</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">       * Used for band parallelization.</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a2558aa96842fff7e5a16c12a5bc92d23">  122</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a2558aa96842fff7e5a16c12a5bc92d23">broadcastAcrossInterCommScaLAPACKMat</a>(</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mat</a>,</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">interComm</a>,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">broadcastRoot</a>);</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment"></span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">      /** @brief Computes Sc=X^{T}*Xc and stores in a parallel ScaLAPACK matrix.</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">       * X^{T} is the subspaceVectorsArray stored in the column major format (N</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">       * x M). Sc is the overlapMatPar.</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">       * The overlap matrix computation and filling is done in a blocked</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">       * approach which avoids creation of full serial overlap matrix memory,</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">       * and also avoids creation of another full X memory.</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a7374662bbb8cb4f1f06934af68f1b9d8">  139</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a7374662bbb8cb4f1f06934af68f1b9d8">fillParallelOverlapMatrix</a>(</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>        <span class="keyword">const</span> T *                                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">XLocalSize</a>,</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberVectors</a>,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">overlapMatPar</a>,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span> </div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment"></span> </div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">      /** @brief Computes Sc=X^{T}*Xc and stores in a parallel ScaLAPACK matrix.</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">       * X^{T} is the subspaceVectorsArray stored in the column major format (N</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">       * x M). Sc is the overlapMatPar.</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">       * The overlap matrix computation and filling is done in a blocked</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">       * approach which avoids creation of full serial overlap matrix memory,</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">       * and also avoids creation of another full X memory.</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T, <span class="keyword">typename</span> TLowPrec&gt;</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a88f2d97c179cd7082c44efd4bfc8a7db">  161</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a88f2d97c179cd7082c44efd4bfc8a7db">fillParallelOverlapMatrixMixedPrec</a>(</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>        <span class="keyword">const</span> T *                                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">XLocalSize</a>,</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberVectors</a>,</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">overlapMatPar</a>,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span> </div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment"></span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">      /** @brief Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">       * stored in the column major format (N x M). Q is rotationMatPar (N x N).</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">       * The subspace rotation inside this function is done in a blocked</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">       * approach which avoids creation of full serial rotation matrix memory,</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">       * and also avoids creation of another full subspaceVectorsArray memory.</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">       * subspaceVectorsArrayLocalSize=N*M</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a68bad9fd7afb389abf78b37629efd9e5">  183</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a68bad9fd7afb389abf78b37629efd9e5">subspaceRotation</a>(</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>        T *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArray</a>,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArrayLocalSize</a>,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatPar</a>,</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatTranspose</a>   = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isRotationMatLowerTria</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">doCommAfterBandParal</a>   = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment"></span> </div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">      /** @brief Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">       * stored in the column major format (N x M). Q is rotationMatPar (N x N).</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">       * The subspace rotation inside this function is done in a blocked</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">       * approach which avoids creation of full serial rotation matrix memory,</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">       * and also avoids creation of another full subspaceVectorsArray memory.</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">       * subspaceVectorsArrayLocalSize=N*M</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T, <span class="keyword">typename</span> TLowPrec&gt;</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a6d03dd66f5aaf2768bc1af6f8362cf3d">  207</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a6d03dd66f5aaf2768bc1af6f8362cf3d">subspaceRotationMixedPrec</a>(</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>        T *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArray</a>,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArrayLocalSize</a>,</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatPar</a>,</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatTranspose</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">doCommAfterBandParal</a> = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span> </div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment"></span> </div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">      /** @brief Computes Y^{T}=Q*X^{T}.</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">       * X^{T} is stored in the column major format (N x M). Q is extracted from</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">       * the supplied QMat as Q=QMat{1:numberTopVectors}. If QMat is in column</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">       * major format set QMatTranspose=false, otherwise set to true if in row</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">       * major format. The dimensions (in row major format) of QMat could be</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">       * either a) (N x numberTopVectors) or b) (N x N) where</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">       * numberTopVectors!=N. In this case it is assumed that Q is stored in the</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">       * first numberTopVectors columns of QMat. The subspace rotation inside</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment">       * this function is done in a blocked approach which avoids creation of</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">       * full serial rotation matrix memory, and also avoids creation of another</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">       * full X memory. subspaceVectorsArrayLocalSize=N*M</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a0905baf1d7c457180580c64f1a57d2ed">  236</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a0905baf1d7c457180580c64f1a57d2ed">subspaceRotationSpectrumSplit</a>(</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>        <span class="keyword">const</span> T *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>        T *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Y</a>,</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArrayLocalSize</a>,</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberTopVectors</a>,</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">QMat</a>,</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span>                                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">QMatTranspose</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="comment"></span> </div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="comment">      /** @brief Computes Y^{T}=Q*X^{T}.</span></div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">       * X^{T} is stored in the column major format (N x M). Q is extracted from</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">       * the supplied QMat as Q=QMat{1:numberTopVectors}. If QMat is in column</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">       * major format set QMatTranspose=false, otherwise set to true if in row</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">       * major format. The dimensions (in row major format) of QMat could be</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">       * either a) (N x numberTopVectors) or b) (N x N) where</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment">       * numberTopVectors!=N. In this case it is assumed that Q is stored in the</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">       * first numberTopVectors columns of QMat. The subspace rotation inside</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">       * this function is done in a blocked approach which avoids creation of</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">       * full serial rotation matrix memory, and also avoids creation of another</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">       * full X memory. subspaceVectorsArrayLocalSize=N*M</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T, <span class="keyword">typename</span> TLowPrec&gt;</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#afbf8d821857e0f111897ecdb8ce4db5a">  265</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#afbf8d821857e0f111897ecdb8ce4db5a">subspaceRotationSpectrumSplitMixedPrec</a>(</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>        <span class="keyword">const</span> T *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">X</a>,</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>        T *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Y</a>,</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArrayLocalSize</a>,</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberTopVectors</a>,</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">QMat</a>,</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span>                                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">QMatTranspose</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span> </div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment"></span> </div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment">      /** @brief Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray</span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment">       * stored in the column major format (N x M). Q is rotationMatPar (N x N).</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment">       * The subspace rotation inside this function is done in a blocked</span></div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment">       * approach which avoids creation of full serial rotation matrix memory,</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment">       * and also avoids creation of another full subspaceVectorsArray memory.</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment">       * subspaceVectorsArrayLocalSize=N*M</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment">       *</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>      <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T, <span class="keyword">typename</span> TLowPrec&gt;</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>      <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a23ba10da48e0fb28d232bee3c9df411f">  290</a></span>      <a class="code hl_function" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a23ba10da48e0fb28d232bee3c9df411f">subspaceRotationCGSMixedPrec</a>(</div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span>        T *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArray</a>,</div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArrayLocalSize</a>,</div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span>        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> N,</div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span>        <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>,</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 interBandGroupComm,</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>,</div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::ScaLAPACKMatrix&lt;T&gt;</a> &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatPar</a>,</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>,</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatTranspose</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">doCommAfterBandParal</a> = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>    } <span class="comment">// namespace internal</span></div>
+</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>  }   <span class="comment">// namespace linearAlgebraOperations</span></div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a0905baf1d7c457180580c64f1a57d2ed"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a0905baf1d7c457180580c64f1a57d2ed">dftfe::linearAlgebraOperations::internal::subspaceRotationSpectrumSplit</a></div><div class="ttdeci">void subspaceRotationSpectrumSplit(const T *X, T *Y, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const unsigned int numberTopVectors, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiComm, const dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;QMat, const dftParameters &amp;dftParams, const bool QMatTranspose=false)</div><div class="ttdoc">Computes Y^{T}=Q*X^{T}.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a0bdaa7479769cdd6a30ab41d702f1fb9"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a0bdaa7479769cdd6a30ab41d702f1fb9">dftfe::linearAlgebraOperations::internal::createProcessGridSquareMatrix</a></div><div class="ttdeci">void createProcessGridSquareMatrix(const MPI_Comm &amp;mpi_communicator, const unsigned size, std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const dftParameters &amp;dftParams, const bool useOnlyThumbRule=false)</div><div class="ttdoc">Wrapper function to create a two dimensional processor grid for a square matrix in dftfe::ScaLAPACKMa...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a23ba10da48e0fb28d232bee3c9df411f"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a23ba10da48e0fb28d232bee3c9df411f">dftfe::linearAlgebraOperations::internal::subspaceRotationCGSMixedPrec</a></div><div class="ttdeci">void subspaceRotationCGSMixedPrec(T *subspaceVectorsArray, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiComm, const dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;rotationMatPar, const dftParameters &amp;dftParams, const bool rotationMatTranspose=false, const bool doCommAfterBandParal=true)</div><div class="ttdoc">Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a2558aa96842fff7e5a16c12a5bc92d23"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a2558aa96842fff7e5a16c12a5bc92d23">dftfe::linearAlgebraOperations::internal::broadcastAcrossInterCommScaLAPACKMat</a></div><div class="ttdeci">void broadcastAcrossInterCommScaLAPACKMat(const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;mat, const MPI_Comm &amp;interComm, const unsigned int broadcastRoot)</div><div class="ttdoc">MPI_Bcast of ScaLAPACKMat across a given inter communicator from a given broadcast root....</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a68bad9fd7afb389abf78b37629efd9e5"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a68bad9fd7afb389abf78b37629efd9e5">dftfe::linearAlgebraOperations::internal::subspaceRotation</a></div><div class="ttdeci">void subspaceRotation(T *subspaceVectorsArray, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiComm, const dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;rotationMatPar, const dftParameters &amp;dftParams, const bool rotationMatTranspose=false, const bool isRotationMatLowerTria=false, const bool doCommAfterBandParal=true)</div><div class="ttdoc">Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a6a31afb29381fc4e6b6fcefccaaedd17"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a6a31afb29381fc4e6b6fcefccaaedd17">dftfe::linearAlgebraOperations::internal::createProcessGridRectangularMatrix</a></div><div class="ttdeci">void createProcessGridRectangularMatrix(const MPI_Comm &amp;mpi_communicator, const unsigned sizeRows, const unsigned sizeColumns, std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const dftParameters &amp;dftParams)</div><div class="ttdoc">Wrapper function to create a two dimensional processor grid for a rectangular matrix in dftfe::ScaLAP...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a6d03dd66f5aaf2768bc1af6f8362cf3d"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a6d03dd66f5aaf2768bc1af6f8362cf3d">dftfe::linearAlgebraOperations::internal::subspaceRotationMixedPrec</a></div><div class="ttdeci">void subspaceRotationMixedPrec(T *subspaceVectorsArray, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiComm, const dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;rotationMatPar, const dftParameters &amp;dftParams, const bool rotationMatTranspose=false, const bool doCommAfterBandParal=true)</div><div class="ttdoc">Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a735a697df81b760e87196b3e137420e8"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a735a697df81b760e87196b3e137420e8">dftfe::linearAlgebraOperations::internal::scaleScaLAPACKMat</a></div><div class="ttdeci">void scaleScaLAPACKMat(const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;mat, const T scalar)</div><div class="ttdoc">scale a ScaLAPACKMat with a scalar</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a7374662bbb8cb4f1f06934af68f1b9d8"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a7374662bbb8cb4f1f06934af68f1b9d8">dftfe::linearAlgebraOperations::internal::fillParallelOverlapMatrix</a></div><div class="ttdeci">void fillParallelOverlapMatrix(const T *X, const unsigned int XLocalSize, const unsigned int numberVectors, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiComm, dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;overlapMatPar, const dftParameters &amp;dftParams)</div><div class="ttdoc">Computes Sc=X^{T}*Xc and stores in a parallel ScaLAPACK matrix. X^{T} is the subspaceVectorsArray sto...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_a88f2d97c179cd7082c44efd4bfc8a7db"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a88f2d97c179cd7082c44efd4bfc8a7db">dftfe::linearAlgebraOperations::internal::fillParallelOverlapMatrixMixedPrec</a></div><div class="ttdeci">void fillParallelOverlapMatrixMixedPrec(const T *X, const unsigned int XLocalSize, const unsigned int numberVectors, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiComm, dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;overlapMatPar, const dftParameters &amp;dftParams)</div><div class="ttdoc">Computes Sc=X^{T}*Xc and stores in a parallel ScaLAPACK matrix. X^{T} is the subspaceVectorsArray sto...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_abbb04264506d10f84faf370ff41e9622"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#abbb04264506d10f84faf370ff41e9622">dftfe::linearAlgebraOperations::internal::sumAcrossInterCommScaLAPACKMat</a></div><div class="ttdeci">void sumAcrossInterCommScaLAPACKMat(const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;mat, const MPI_Comm &amp;interComm)</div><div class="ttdoc">Mpi all reduce of ScaLAPACKMat across a given inter communicator. Used for band parallelization.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_af89cc23ee6f73c883aa9118a960de7a3"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#af89cc23ee6f73c883aa9118a960de7a3">dftfe::linearAlgebraOperations::internal::setupELPAHandleParameters</a></div><div class="ttdeci">void setupELPAHandleParameters(const MPI_Comm &amp;mpi_communicator, MPI_Comm &amp;processGridCommunicatorActive, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const unsigned int na, const unsigned int nev, const unsigned int blockSize, elpa_t &amp;elpaHandle, const dftParameters &amp;dftParams)</div><div class="ttdoc">setup ELPA parameters.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_afaed6d79685ef81cd4312ed4ac61c158"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#afaed6d79685ef81cd4312ed4ac61c158">dftfe::linearAlgebraOperations::internal::createGlobalToLocalIdMapsScaLAPACKMat</a></div><div class="ttdeci">void createGlobalToLocalIdMapsScaLAPACKMat(const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;mat, std::unordered_map&lt; unsigned int, unsigned int &gt; &amp;globalToLocalRowIdMap, std::unordered_map&lt; unsigned int, unsigned int &gt; &amp;globalToLocalColumnIdMap)</div><div class="ttdoc">Creates global row/column id to local row/column ids for dftfe::ScaLAPACKMatrix.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1linear_algebra_operations_1_1internal_html_afbf8d821857e0f111897ecdb8ce4db5a"><div class="ttname"><a href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#afbf8d821857e0f111897ecdb8ce4db5a">dftfe::linearAlgebraOperations::internal::subspaceRotationSpectrumSplitMixedPrec</a></div><div class="ttdeci">void subspaceRotationSpectrumSplitMixedPrec(const T *X, T *Y, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;processGrid, const unsigned int numberTopVectors, const MPI_Comm &amp;interBandGroupComm, const MPI_Comm &amp;mpiComm, const dftfe::ScaLAPACKMatrix&lt; T &gt; &amp;QMat, const dftParameters &amp;dftParams, const bool QMatTranspose=false)</div><div class="ttdoc">Computes Y^{T}=Q*X^{T}.</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="dealii_linear_solver_problem_8h_source.html">dealiiLinearSolverProblem.h</a>&gt;</code><br />
+</div>
+<p><a href="linear_solver_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Abstract linear solver base class.  <a href="classdftfe_1_1linear_solver.html#details">More...</a><br /></td></tr>
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+<a href="linear_solver_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &lt;<a class="code" href="dealii_linear_solver_problem_8h.html">dealiiLinearSolverProblem.h</a>&gt;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#ifndef linearSolver_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#  define linearSolver_H_</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @brief Abstract linear solver base class.</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00031" data-start="{" data-end="};">
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_solver.html">   31</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1linear_solver.html">linearSolver</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">    /// Constructor</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_solver.html#a33487090706c6ea4df5b550843aa608d">   35</a></span><span class="comment"></span>    <a class="code hl_function" href="classdftfe_1_1linear_solver.html#a33487090706c6ea4df5b550843aa608d">linearSolver</a>();</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment"></span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @brief Solve linear system, A*x=Rhs</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     * @param problem linearSolverProblem object (functor) to compute Rhs and A*x, and preconditioning</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @param relTolerance Tolerance (relative) required for convergence.</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     * @param maxNumberIterations Maximum number of iterations.</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * @param debugLevel Debug output level:</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     *                   0 - no debug output</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     *                   1 - limited debug output</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     *                   2 - all debug output.</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1linear_solver.html#a1408df7f509ce8bdd7dad94ff19b6050">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1linear_solver.html#a1408df7f509ce8bdd7dad94ff19b6050">solve</a>(<a class="code hl_class" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>          <span class="keyword">const</span> <span class="keywordtype">double</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">relTolerance</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>          <span class="keyword">const</span> <span class="keywordtype">int</span>                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>     = 0,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>          <span class="keywordtype">bool</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributeFlag</a> = <span class="keyword">true</span>) = 0;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>  };</div>
+</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></div><div class="ttdoc">Abstract class for linear solve problems to be used with the dealiiLinearSolver interface.</div><div class="ttdef"><b>Definition</b> dealiiLinearSolverProblem.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_solver_html"><div class="ttname"><a href="classdftfe_1_1linear_solver.html">dftfe::linearSolver</a></div><div class="ttdoc">Abstract linear solver base class.</div><div class="ttdef"><b>Definition</b> linearSolver.h:32</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_solver_html_a1408df7f509ce8bdd7dad94ff19b6050"><div class="ttname"><a href="classdftfe_1_1linear_solver.html#a1408df7f509ce8bdd7dad94ff19b6050">dftfe::linearSolver::solve</a></div><div class="ttdeci">virtual void solve(dealiiLinearSolverProblem &amp;problem, const double relTolerance, const unsigned int maxNumberIterations, const int debugLevel=0, bool distributeFlag=true)=0</div><div class="ttdoc">Solve linear system, A*x=Rhs.</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_solver_html_a33487090706c6ea4df5b550843aa608d"><div class="ttname"><a href="classdftfe_1_1linear_solver.html#a33487090706c6ea4df5b550843aa608d">dftfe::linearSolver::linearSolver</a></div><div class="ttdeci">linearSolver()</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adealii_linear_solver_problem_8h_html"><div class="ttname"><a href="dealii_linear_solver_problem_8h.html">dealiiLinearSolverProblem.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+  <div class="headertitle"><div class="title">linearSolverCGDevice.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="linear_solver_c_g_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#  ifndef linearSolverCGDevice_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#    define linearSolverCGDevice_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &lt;<a class="code" href="linear_solver_device_8h.html">linearSolverDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &lt;<a class="code" href="linear_solver_problem_device_8h.html">linearSolverProblemDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &lt;<a class="code" href="_memory_storage_8h.html">MemoryStorage.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#    include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @brief conjugate gradient device linear solver class wrapper</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * @author Gourab Panigrahi</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">class </span>linearSolverCGDevice : <span class="keyword">public</span> linearSolverDevice</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>    <span class="keyword">enum</span> solverType</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>    {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      CG = 0,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>      GMRES</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    };</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment"></span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @brief Constructor</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param mpi_comm_parent parent mpi communicato</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * @param mpi_comm_domain domain mpi communicator</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * @param type enum specifying the choice of the linear solver</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>    linearSolverCGDevice(</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">const</span> MPI_Comm &amp; mpi_comm_parent,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keyword">const</span> MPI_Comm &amp; mpi_comm_domain,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keyword">const</span> solverType type,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>        BLASWrapperPtr);</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment"></span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     * @brief Solve linear system, A*x=Rhs</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * @param problem linearSolverProblemDevice object (functor) to compute Rhs and A*x, and preconditioning</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * @param relTolerance Tolerance (relative) required for convergence.</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * @param maxNumberIterations Maximum number of iterations.</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * @param debugLevel Debug output level:</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     *                   0 - no debug output</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     *                   1 - limited debug output</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     *                   2 - all debug output.</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    solve(linearSolverProblemDevice &amp;problem,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>          <span class="keyword">const</span> <span class="keywordtype">double</span>               absTolerance,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         maxNumberIterations,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>          <span class="keyword">const</span> <span class="keywordtype">int</span>                  debugLevel     = 0,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>          <span class="keywordtype">bool</span>                       distributeFlag = <span class="keyword">true</span>);</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">    /// enum denoting the choice of the linear solver</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment"></span>    <span class="keyword">const</span> solverType d_type;</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment"></span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">    /// define some temporary vectors</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment"></span>    distributedDeviceVec&lt;double&gt; d_qvec, d_rvec, d_dvec;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    <span class="keywordtype">int</span>     d_xLocalDof;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    <span class="keywordtype">double</span> *d_devSumPtr;</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>      d_devSum;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <span class="keyword">const</span> MPI_Comm             d_mpiCommParent;</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>    <span class="keyword">const</span> MPI_Comm             mpi_communicator;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n_mpi_processes;</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         this_mpi_process;</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    dealii::ConditionalOStream pcout;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      d_BLASWrapperPtr;</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment"></span> </div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * @brief Combines precondition and dot product</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>    applyPreconditionAndComputeDotProduct(<span class="keyword">const</span> <span class="keywordtype">double</span> *jacobi);</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment"></span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     * @brief Combines precondition, sadd and dot product</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>    applyPreconditionComputeDotProductAndSadd(<span class="keyword">const</span> <span class="keywordtype">double</span> *jacobi);</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment"></span> </div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * @brief Combines scaling and norm</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>    scaleXRandComputeNorm(<span class="keywordtype">double</span> *x, <span class="keyword">const</span> <span class="keywordtype">double</span> &amp;alpha);</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>  };</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="preprocessor">#  endif </span><span class="comment">// linearSolverCGDevice_H_</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_memory_storage_8h_html"><div class="ttname"><a href="_memory_storage_8h.html">MemoryStorage.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="alinear_solver_device_8h_html"><div class="ttname"><a href="linear_solver_device_8h.html">linearSolverDevice.h</a></div></div>
+<div class="ttc" id="alinear_solver_problem_device_8h_html"><div class="ttname"><a href="linear_solver_problem_device_8h.html">linearSolverProblemDevice.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="header">
+  <div class="headertitle"><div class="title">linearSolverDevice.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="linear_solver_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#  ifndef linearSolverDevice_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#    define linearSolverDevice_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &lt;<a class="code" href="linear_solver_problem_device_8h.html">linearSolverProblemDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &lt;<a class="code" href="_device_type_config_8h.html">DeviceTypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * @brief Abstract linear solver base class.</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @author Sambit Das, Gourab Panigrahi</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  <span class="keyword">class </span>linearSolverDevice</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">    /// Constructor</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment"></span>    linearSolverDevice();</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment"></span> </div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * @brief Solve linear system, A*x=Rhs</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @param problem linearSolverProblemDevice object (functor) to compute Rhs and A*x, and preconditioning</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     * @param relTolerance Tolerance (relative) required for convergence.</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * @param maxNumberIterations Maximum number of iterations.</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * @param debugLevel Debug output level:</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     *                   0 - no debug output</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     *                   1 - limited debug output</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     *                   2 - all debug output.</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>    solve(linearSolverProblemDevice &amp;problem,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>          <span class="keyword">const</span> <span class="keywordtype">double</span>               absTolerance,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         maxNumberIterations,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>          <span class="keyword">const</span> <span class="keywordtype">int</span>                  debugLevel     = 0,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>          <span class="keywordtype">bool</span>                       distributeFlag = <span class="keyword">true</span>) = 0;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>  };</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="preprocessor">#  endif </span><span class="comment">// linearSolverDevice_H_</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_device_type_config_8h_html"><div class="ttname"><a href="_device_type_config_8h.html">DeviceTypeConfig.h</a></div></div>
+<div class="ttc" id="alinear_solver_problem_device_8h_html"><div class="ttname"><a href="linear_solver_problem_device_8h.html">linearSolverProblemDevice.h</a></div></div>
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+</div><!--header-->
+<div class="contents">
+<a href="linear_solver_problem_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#  ifndef linearSolverProblemDevice_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#    define linearSolverProblemDevice_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @brief Abstract class for linear solver problems to be used with the linearSolverCGDevice interface.</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @author Phani Motamarri, Sambit Das, Gourab Panigrahi</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keyword">class </span>linearSolverProblemDevice</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>    linearSolverProblemDevice();</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment"></span> </div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     * @brief get the reference to x field</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     * @return reference to x field. Assumes x field data structure is already initialized</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="keyword">virtual</span> distributedDeviceVec&lt;double&gt; &amp;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    getX() = 0;</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment"></span> </div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * @brief get the reference to Preconditioner</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * @return reference to Preconditioner</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>    <span class="keyword">virtual</span> distributedDeviceVec&lt;double&gt; &amp;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    getPreconditioner() = 0;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment"></span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * @brief Compute A matrix multipled by x.</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    computeAX(distributedDeviceVec&lt;double&gt; &amp;dst,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>              distributedDeviceVec&lt;double&gt; &amp;src) = 0;</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment"></span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * @brief Compute right hand side vector for the problem Ax = rhs.</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     * @param rhs vector for the right hand side values</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>    computeRhs(distributedCPUVec&lt;double&gt; &amp;rhs) = 0;</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment"></span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * @brief distribute x to the constrained nodes.</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    setX() = 0;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>    distributeX() = 0;</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment"></span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     * @brief copies x from device to host</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    copyXfromDeviceToHost() = 0;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <span class="comment">// protected:</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment"></span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">    /// typedef declaration needed by dealii</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment"></span>    <span class="keyword">typedef</span> dealii::types::global_dof_index <a class="code hl_typedef" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a>;</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>  };</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span> </div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="preprocessor">#  endif </span><span class="comment">// linearSolverProblemDevice_H_</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a576159ff5163d650fdf5bc5e75d35597"><div class="ttname"><a href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></div><div class="ttdeci">unsigned int size_type</div><div class="ttdef"><b>Definition</b> TypeConfig.h:6</div></div>
+</div><!-- fragment --></div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/menu.js b/menu.js
new file mode 100644
index 000000000..717761d01
--- /dev/null
+++ b/menu.js
@@ -0,0 +1,134 @@
+/*
+ @licstart  The following is the entire license notice for the JavaScript code in this file.
+
+ The MIT License (MIT)
+
+ Copyright (C) 1997-2020 by Dimitri van Heesch
+
+ Permission is hereby granted, free of charge, to any person obtaining a copy of this software
+ and associated documentation files (the "Software"), to deal in the Software without restriction,
+ including without limitation the rights to use, copy, modify, merge, publish, distribute,
+ sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is
+ furnished to do so, subject to the following conditions:
+
+ The above copyright notice and this permission notice shall be included in all copies or
+ substantial portions of the Software.
+
+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING
+ BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+ NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,
+ DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+
+ @licend  The above is the entire license notice for the JavaScript code in this file
+ */
+function initMenu(relPath,searchEnabled,serverSide,searchPage,search) {
+  function makeTree(data,relPath) {
+    let result='';
+    if ('children' in data) {
+      result+='<ul>';
+      for (let i in data.children) {
+        let url;
+        const link = data.children[i].url;
+        if (link.substring(0,1)=='^') {
+          url = link.substring(1);
+        } else {
+          url = relPath+link;
+        }
+        result+='<li><a href="'+url+'">'+
+                                data.children[i].text+'</a>'+
+                                makeTree(data.children[i],relPath)+'</li>';
+      }
+      result+='</ul>';
+    }
+    return result;
+  }
+  let searchBoxHtml;
+  if (searchEnabled) {
+    if (serverSide) {
+      searchBoxHtml='<div id="MSearchBox" class="MSearchBoxInactive">'+
+                 '<div class="left">'+
+                  '<form id="FSearchBox" action="'+relPath+searchPage+
+                    '" method="get"><span id="MSearchSelectExt">&#160;</span>'+
+                  '<input type="text" id="MSearchField" name="query" value="" placeholder="'+search+
+                    '" size="20" accesskey="S" onfocus="searchBox.OnSearchFieldFocus(true)"'+
+                    ' onblur="searchBox.OnSearchFieldFocus(false)"/>'+
+                  '</form>'+
+                 '</div>'+
+                 '<div class="right"></div>'+
+                '</div>';
+    } else {
+      searchBoxHtml='<div id="MSearchBox" class="MSearchBoxInactive">'+
+                 '<span class="left">'+
+                  '<span id="MSearchSelect" onmouseover="return searchBox.OnSearchSelectShow()"'+
+                     ' onmouseout="return searchBox.OnSearchSelectHide()">&#160;</span>'+
+                  '<input type="text" id="MSearchField" value="" placeholder="'+search+
+                    '" accesskey="S" onfocus="searchBox.OnSearchFieldFocus(true)" '+
+                    'onblur="searchBox.OnSearchFieldFocus(false)" '+
+                    'onkeyup="searchBox.OnSearchFieldChange(event)"/>'+
+                 '</span>'+
+                 '<span class="right"><a id="MSearchClose" '+
+                  'href="javascript:searchBox.CloseResultsWindow()">'+
+                  '<img id="MSearchCloseImg" border="0" src="'+relPath+
+                  'search/close.svg" alt=""/></a>'+
+                 '</span>'+
+                '</div>';
+    }
+  }
+
+  $('#main-nav').before('<div class="sm sm-dox"><input id="main-menu-state" type="checkbox"/>'+
+                        '<label class="main-menu-btn" for="main-menu-state">'+
+                        '<span class="main-menu-btn-icon"></span> '+
+                        'Toggle main menu visibility</label>'+
+                        '<span id="searchBoxPos1" style="position:absolute;right:8px;top:8px;height:36px;"></span>'+
+                        '</div>');
+  $('#main-nav').append(makeTree(menudata,relPath));
+  $('#main-nav').children(':first').addClass('sm sm-dox').attr('id','main-menu');
+  if (searchBoxHtml) {
+    $('#main-menu').append('<li id="searchBoxPos2" style="float:right"></li>');
+  }
+  const $mainMenuState = $('#main-menu-state');
+  let prevWidth = 0;
+  if ($mainMenuState.length) {
+    const initResizableIfExists = function() {
+      if (typeof initResizable==='function') initResizable();
+    }
+    // animate mobile menu
+    $mainMenuState.change(function() {
+      const $menu = $('#main-menu');
+      let options = { duration: 250, step: initResizableIfExists };
+      if (this.checked) {
+        options['complete'] = () => $menu.css('display', 'block');
+        $menu.hide().slideDown(options);
+      } else {
+        options['complete'] = () => $menu.css('display', 'none');
+        $menu.show().slideUp(options);
+      }
+    });
+    // set default menu visibility
+    const resetState = function() {
+      const $menu = $('#main-menu');
+      const newWidth = $(window).outerWidth();
+      if (newWidth!=prevWidth) {
+        if ($(window).outerWidth()<768) {
+          $mainMenuState.prop('checked',false); $menu.hide();
+          $('#searchBoxPos1').html(searchBoxHtml);
+          $('#searchBoxPos2').hide();
+        } else {
+          $menu.show();
+          $('#searchBoxPos1').empty();
+          $('#searchBoxPos2').html(searchBoxHtml);
+          $('#searchBoxPos2').show();
+        }
+        if (typeof searchBox!=='undefined') {
+          searchBox.CloseResultsWindow();
+        }
+        prevWidth = newWidth;
+      }
+    }
+    $(window).ready(function() { resetState(); initResizableIfExists(); });
+    $(window).resize(resetState);
+  }
+  $('#main-menu').smartmenus();
+}
+/* @license-end */
diff --git a/menudata.js b/menudata.js
new file mode 100644
index 000000000..0a59a7db0
--- /dev/null
+++ b/menudata.js
@@ -0,0 +1,118 @@
+/*
+ @licstart  The following is the entire license notice for the JavaScript code in this file.
+
+ The MIT License (MIT)
+
+ Copyright (C) 1997-2020 by Dimitri van Heesch
+
+ Permission is hereby granted, free of charge, to any person obtaining a copy of this software
+ and associated documentation files (the "Software"), to deal in the Software without restriction,
+ including without limitation the rights to use, copy, modify, merge, publish, distribute,
+ sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is
+ furnished to do so, subject to the following conditions:
+
+ The above copyright notice and this permission notice shall be included in all copies or
+ substantial portions of the Software.
+
+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING
+ BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+ NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,
+ DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+
+ @licend  The above is the entire license notice for the JavaScript code in this file
+*/
+var menudata={children:[
+{text:"Main Page",url:"index.html"},
+{text:"Classes",url:"annotated.html",children:[
+{text:"Class List",url:"annotated.html"},
+{text:"Class Index",url:"classes.html"},
+{text:"Class Hierarchy",url:"hierarchy.html"},
+{text:"Class Members",url:"functions.html",children:[
+{text:"All",url:"functions.html",children:[
+{text:"a",url:"functions.html#index_a"},
+{text:"b",url:"functions_b.html#index_b"},
+{text:"c",url:"functions_c.html#index_c"},
+{text:"d",url:"functions_d.html#index_d"},
+{text:"e",url:"functions_e.html#index_e"},
+{text:"f",url:"functions_f.html#index_f"},
+{text:"g",url:"functions_g.html#index_g"},
+{text:"h",url:"functions_h.html#index_h"},
+{text:"i",url:"functions_i.html#index_i"},
+{text:"j",url:"functions_j.html#index_j"},
+{text:"k",url:"functions_k.html#index_k"},
+{text:"l",url:"functions_l.html#index_l"},
+{text:"m",url:"functions_m.html#index_m"},
+{text:"n",url:"functions_n.html#index_n"},
+{text:"o",url:"functions_o.html#index_o"},
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+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author Sambit Das, Phani Motamarri</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef meshGenUtils_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define meshGenUtils_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{</div>
+<div class="foldopen" id="foldopen00028" data-start="{" data-end="}">
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1mesh_gen_utils.html">   28</a></span>  <span class="keyword">namespace </span>meshGenUtils</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  {</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00031" data-start="{" data-end="}">
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1mesh_gen_utils.html#a04c37654934c494e6bbd51777bcc8446">   31</a></span>    <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a04c37654934c494e6bbd51777bcc8446">cross_product</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>,</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>                  std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>,</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>                  std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">crossProduct</a>)</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    {</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">crossProduct</a>.resize(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>.size(), 0.0);</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">crossProduct</a>[0] = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>[2] - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>[1];</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">crossProduct</a>[1] = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>[0] - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>[2];</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">crossProduct</a>[2] = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>[1] - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>[0];</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    }</div>
+</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00043" data-start="{" data-end="}">
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1mesh_gen_utils.html#a8cd97500e6d1b1fcf250a0069bd68eb8">   43</a></span>    <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a8cd97500e6d1b1fcf250a0069bd68eb8">computePeriodicFaceNormals</a>(</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>      std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>      std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>)</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    {</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>      <span class="comment">// resize periodic face normal</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>.resize(3);</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span> </div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="comment">// evaluate cross product between first two lattice vectors</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a04c37654934c494e6bbd51777bcc8446">cross_product</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>[0],</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>[1],</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[2]);</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="comment">// evaluate cross product between second two lattice vectors</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a04c37654934c494e6bbd51777bcc8446">cross_product</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>[1],</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>[2],</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[0]);</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span> </div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <span class="comment">// evaluate cross product between third and first two lattice vectors</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a04c37654934c494e6bbd51777bcc8446">cross_product</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>[2],</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>[0],</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[1]);</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>    }</div>
+</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span> </div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00069" data-start="{" data-end="}">
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1mesh_gen_utils.html#a4c04260faf47b3fc3b2990ca52b2ebf2">   69</a></span>    <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a4c04260faf47b3fc3b2990ca52b2ebf2">computeOffsetVectors</a>(std::vector&lt;std::vector&lt;double&gt;&gt; &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>                         std::vector&lt;dealii::Tensor&lt;1, 3&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">offsetVectors</a>)</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    {</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="comment">// create unitVectorsXYZ</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unitVectorsXYZ</a>;</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unitVectorsXYZ</a>.resize(3);</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      <span class="keywordflow">for</span> (<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> = 0; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> &lt; 3; ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>)</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>        {</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unitVectorsXYZ</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>].resize(3, 0.0);</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unitVectorsXYZ</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>][<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>] = 0.0;</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>        }</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span> </div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>      <span class="comment">// resize offset vectors</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">offsetVectors</a>.resize(3);</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span> </div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>      <span class="keywordflow">for</span> (<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> = 0; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> &lt; 3; ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>)</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>        {</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>          <span class="keywordflow">for</span> (<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">j</a> = 0; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">j</a> &lt; 3; ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">j</a>)</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>            {</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">offsetVectors</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>][<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">j</a>] = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unitVectorsXYZ</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>][<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">j</a>] - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>][<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">j</a>];</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>            }</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>        }</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    }</div>
+</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span> </div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span> </div>
+<div class="foldopen" id="foldopen00096" data-start="{" data-end="}">
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1mesh_gen_utils.html#a526475d2e36bd9b6df44f734ede9ebbc">   96</a></span>    <span class="keyword">inline</span> <span class="keywordtype">double</span> <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a526475d2e36bd9b6df44f734ede9ebbc">getCosineAngle</a>(dealii::Tensor&lt;1, 3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>                                 std::vector&lt;double&gt; &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>)</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    {</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dotProduct</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[0] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[1] +</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[2];</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lengthVector1Sq</a> =</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>        (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[0] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[1] +</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[2]);</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lengthVector2Sq</a> =</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>        (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[0] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[1] +</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[2]);</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span> </div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">angle</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dotProduct</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sqrt</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lengthVector1Sq</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lengthVector2Sq</a>);</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span> </div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">angle</a>;</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>    }</div>
+</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span> </div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span> </div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>    <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen00115" data-start="{" data-end="}">
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1mesh_gen_utils.html#a7ba642c4d16ac2399e72ac5ad50112ff">  115</a></span>    <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a526475d2e36bd9b6df44f734ede9ebbc">getCosineAngle</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>, std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>)</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>    {</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dotProduct</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[0] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[1] +</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[2];</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lengthVector1Sq</a> =</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>        (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[0] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[1] +</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector1</a>[2]);</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lengthVector2Sq</a> =</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>        (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[0] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[1] +</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Vector2</a>[2]);</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span> </div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">angle</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dotProduct</a> / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sqrt</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lengthVector1Sq</a> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lengthVector2Sq</a>);</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      <span class="keywordflow">return</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">angle</a>;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>    }</div>
+</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span> </div>
+<div class="foldopen" id="foldopen00132" data-start="{" data-end="}">
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1mesh_gen_utils.html#a93d6f8f8f6598611e357f7d3d32c090c">  132</a></span>    <span class="keyword">inline</span> <span class="keywordtype">void</span> <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a93d6f8f8f6598611e357f7d3d32c090c">markPeriodicFacesNonOrthogonal</a>(</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>      dealii::Triangulation&lt;3, 3&gt; &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>      std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>    {</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>      dealii::ConditionalOStream pcout(</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>        std::cout,</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>        (dealii::Utilities::MPI::this_mpi_process(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>) == 0));</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      std::vector&lt;std::vector&lt;double&gt;&gt;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>      std::vector&lt;dealii::Tensor&lt;1, 3&gt;&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">offsetVectors</a>;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>      <span class="comment">// bool periodicX = dftParameters::periodicX, periodicY =</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>      <span class="comment">// dftParameters::periodicY, periodicZ=dftParameters::periodicZ;</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span> </div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>      <span class="comment">// compute periodic face normals from lattice vector information</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>      <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a8cd97500e6d1b1fcf250a0069bd68eb8">computePeriodicFaceNormals</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>);</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span> </div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>      <span class="comment">// compute offset vectors such that lattice vectors plus offset vectors</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>      <span class="comment">// are alligned along spatial x,y,z directions</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>      <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a4c04260faf47b3fc3b2990ca52b2ebf2">computeOffsetVectors</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">offsetVectors</a>);</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span> </div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>      <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>.verbosity &gt;= 4)</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>        {</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>          pcout &lt;&lt; <span class="stringliteral">&quot;Periodic Face Normals 1: &quot;</span> &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[0][0]</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>                &lt;&lt; <span class="stringliteral">&quot; &quot;</span> &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[0][1] &lt;&lt; <span class="stringliteral">&quot; &quot;</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>                &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[0][2] &lt;&lt; std::endl;</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>          pcout &lt;&lt; <span class="stringliteral">&quot;Periodic Face Normals 2: &quot;</span> &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[1][0]</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>                &lt;&lt; <span class="stringliteral">&quot; &quot;</span> &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[1][1] &lt;&lt; <span class="stringliteral">&quot; &quot;</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>                &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[1][2] &lt;&lt; std::endl;</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>          pcout &lt;&lt; <span class="stringliteral">&quot;Periodic Face Normals 3: &quot;</span> &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[2][0]</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>                &lt;&lt; <span class="stringliteral">&quot; &quot;</span> &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[2][1] &lt;&lt; <span class="stringliteral">&quot; &quot;</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>                &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[2][2] &lt;&lt; std::endl;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>        }</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span> </div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>      dealii::QGauss&lt;2&gt;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureFace_formula</a>(2);</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>      dealii::FESystem&lt;3&gt; FE(dealii::FE_Q&lt;3&gt;(dealii::QGaussLobatto&lt;1&gt;(2)), 1);</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>      dealii::FEFaceValues&lt;3&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feFace_values</a>(FE,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>                                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">quadratureFace_formula</a>,</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>                                            dealii::update_normal_vectors);</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>      <span class="keyword">typename</span> dealii::Triangulation&lt;3, 3&gt;::active_cell_iterator <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endc</a>;</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>      <span class="comment">// mark faces</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>      <span class="comment">// const unsigned int px=dftParameters::periodicX,</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>      <span class="comment">// py=dftParameters::periodicX, pz=dftParameters::periodicX;</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>      <span class="comment">//</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>.begin_active(), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endc</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>.end();</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>      <span class="keyword">const</span> std::array&lt;int, 3&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodic</a> = {<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>.periodicX,</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>                                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>.periodicY,</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>                                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>.periodicZ};</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>      <span class="keywordflow">for</span> (; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a> != <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endc</a>; ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>)</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>        {</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>          <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f</a> = 0; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f &lt; dealii::GeometryInfo&lt;3&gt;::faces_per_cell</a>;</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>               ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f</a>)</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>            {</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>              <span class="keyword">const</span> dealii::Point&lt;3&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">face_center</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>-&gt;face(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f</a>)-&gt;center();</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>              <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>-&gt;face(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f</a>)-&gt;at_boundary())</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>                {</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feFace_values</a>.reinit(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f</a>);</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>                  dealii::Tensor&lt;1, 3&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">faceNormalVector</a> =</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feFace_values</a>.normal_vector(0);</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span> </div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>                  <span class="comment">// std::cout&lt;&lt;&quot;Face normal vector: &quot;&lt;&lt;faceNormalVector[0]&lt;&lt;&quot;</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>                  <span class="comment">// &quot;&lt;&lt;faceNormalVector[1]&lt;&lt;&quot;</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>                  <span class="comment">// &quot;&lt;&lt;faceNormalVector[2]&lt;&lt;std::endl; pcout&lt;&lt;&quot;Angle :</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>                  <span class="comment">// &quot;&lt;&lt;getCosineAngle(faceNormalVector,periodicFaceNormals[0])&lt;&lt;&quot;</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>                  <span class="comment">// &quot;&lt;&lt;getCosineAngle(faceNormalVector,periodicFaceNormals[1])&lt;&lt;&quot;</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>                  <span class="comment">// &quot;&lt;&lt;getCosineAngle(faceNormalVector,periodicFaceNormals[2])&lt;&lt;std::endl;</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span> </div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>                  <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> = 1;</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span> </div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>                  <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a> = 0; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a> &lt; 3; ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a>)</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>                    {</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>                      <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodic</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a>] == 1)</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>                        {</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>                          <span class="keywordflow">if</span> (std::abs(<a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a526475d2e36bd9b6df44f734ede9ebbc">getCosineAngle</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">faceNormalVector</a>,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>                                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a>]) -</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>                                       1.0) &lt; 1.0e-05)</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>-&gt;face(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f</a>)-&gt;set_boundary_id(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>);</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>                          <span class="keywordflow">else</span> <span class="keywordflow">if</span> (std::abs(</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>                                     <a class="code hl_function" href="namespacedftfe_1_1mesh_gen_utils.html#a526475d2e36bd9b6df44f734ede9ebbc">getCosineAngle</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">faceNormalVector</a>,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>                                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicFaceNormals</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a>]) +</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>                                     1.0) &lt; 1.0e-05)</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell</a>-&gt;face(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">f</a>)-&gt;set_boundary_id(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> + 1);</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> + 2;</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>                        }</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>                    }</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>                }</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>            }</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>        }</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span> </div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>      std::vector&lt;int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicDirectionVector</a>;</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span> </div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>      <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a> = 0; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a> &lt; 3; ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a>)</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>        {</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>          <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodic</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a>] == 1)</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>            {</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicDirectionVector</a>.push_back(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d</a>);</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>            }</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>        }</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span> </div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>      <span class="comment">// pcout &lt;&lt; &quot;Done with Boundary Flags\n&quot;;</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>      std::vector&lt;dealii::GridTools::PeriodicFacePair&lt;</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>        <span class="keyword">typename</span> dealii::Triangulation&lt;3, 3&gt;::cell_iterator&gt;&gt;</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicity_vector</a>;</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>      <span class="keywordflow">for</span> (<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> = 0; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> &lt; std::accumulate(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodic</a>.begin(), <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodic</a>.end(), 0);</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>           ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>)</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>        {</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>          dealii::GridTools::collect_periodic_faces(</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>,</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>            <span class="comment">/*b_id1*/</span> 2 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> + 1,</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>            <span class="comment">/*b_id2*/</span> 2 * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> + 2,</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>            <span class="comment">/*direction*/</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicDirectionVector</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>],</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicity_vector</a>,</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">offsetVectors</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicDirectionVector</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>]]);</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>          <span class="comment">// dealii::GridTools::collect_periodic_faces(triangulation, /*b_id1*/</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>          <span class="comment">// 2*i+1,</span></div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>          <span class="comment">// /*b_id2*/ 2*i+2,/*direction*/ i, periodicity_vector);</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>        }</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>.add_periodicity(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicity_vector</a>);</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span> </div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>      <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>.verbosity &gt;= 4)</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>        pcout &lt;&lt; <span class="stringliteral">&quot;Periodic Facepairs size: &quot;</span> &lt;&lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicity_vector</a>.size()</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>              &lt;&lt; std::endl;</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>      <span class="comment">/*</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">         for(unsigned int i=0; i&lt; periodicity_vector.size(); ++i)</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">         {</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">         if (!periodicity_vector[i].cell[0]-&gt;active() ||</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">         !periodicity_vector[i].cell[1]-&gt;active()) continue; if</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment">         (periodicity_vector[i].cell[0]-&gt;is_artificial() ||</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">         periodicity_vector[i].cell[1]-&gt;is_artificial()) continue;</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment"></span> </div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">         std::cout &lt;&lt; &quot;matched face pairs: &quot;&lt;&lt;</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment">         periodicity_vector[i].cell[0]-&gt;face(periodicity_vector[i].face_idx[0])-&gt;boundary_id()</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment">         &lt;&lt; &quot; &quot;&lt;&lt;</span></div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment">         periodicity_vector[i].cell[1]-&gt;face(periodicity_vector[i].face_idx[1])-&gt;boundary_id()&lt;&lt;std::endl;</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">         }</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment">       */</span></div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>    }</div>
+</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span> </div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>  } <span class="comment">// namespace meshGenUtils</span></div>
+</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1mesh_gen_utils_html_a04c37654934c494e6bbd51777bcc8446"><div class="ttname"><a href="namespacedftfe_1_1mesh_gen_utils.html#a04c37654934c494e6bbd51777bcc8446">dftfe::meshGenUtils::cross_product</a></div><div class="ttdeci">void cross_product(std::vector&lt; double &gt; &amp;a, std::vector&lt; double &gt; &amp;b, std::vector&lt; double &gt; &amp;crossProduct)</div><div class="ttdef"><b>Definition</b> meshGenUtils.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_1_1mesh_gen_utils_html_a4c04260faf47b3fc3b2990ca52b2ebf2"><div class="ttname"><a href="namespacedftfe_1_1mesh_gen_utils.html#a4c04260faf47b3fc3b2990ca52b2ebf2">dftfe::meshGenUtils::computeOffsetVectors</a></div><div class="ttdeci">void computeOffsetVectors(std::vector&lt; std::vector&lt; double &gt; &gt; &amp;latticeVectors, std::vector&lt; dealii::Tensor&lt; 1, 3 &gt; &gt; &amp;offsetVectors)</div><div class="ttdef"><b>Definition</b> meshGenUtils.h:69</div></div>
+<div class="ttc" id="anamespacedftfe_1_1mesh_gen_utils_html_a526475d2e36bd9b6df44f734ede9ebbc"><div class="ttname"><a href="namespacedftfe_1_1mesh_gen_utils.html#a526475d2e36bd9b6df44f734ede9ebbc">dftfe::meshGenUtils::getCosineAngle</a></div><div class="ttdeci">double getCosineAngle(dealii::Tensor&lt; 1, 3 &gt; &amp;Vector1, std::vector&lt; double &gt; &amp;Vector2)</div><div class="ttdef"><b>Definition</b> meshGenUtils.h:96</div></div>
+<div class="ttc" id="anamespacedftfe_1_1mesh_gen_utils_html_a8cd97500e6d1b1fcf250a0069bd68eb8"><div class="ttname"><a href="namespacedftfe_1_1mesh_gen_utils.html#a8cd97500e6d1b1fcf250a0069bd68eb8">dftfe::meshGenUtils::computePeriodicFaceNormals</a></div><div class="ttdeci">void computePeriodicFaceNormals(std::vector&lt; std::vector&lt; double &gt; &gt; &amp;latticeVectors, std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicFaceNormals)</div><div class="ttdef"><b>Definition</b> meshGenUtils.h:43</div></div>
+<div class="ttc" id="anamespacedftfe_1_1mesh_gen_utils_html_a93d6f8f8f6598611e357f7d3d32c090c"><div class="ttname"><a href="namespacedftfe_1_1mesh_gen_utils.html#a93d6f8f8f6598611e357f7d3d32c090c">dftfe::meshGenUtils::markPeriodicFacesNonOrthogonal</a></div><div class="ttdeci">void markPeriodicFacesNonOrthogonal(dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulation, std::vector&lt; std::vector&lt; double &gt; &gt; &amp;latticeVectors, const MPI_Comm &amp;mpiCommParent, const dftParameters &amp;dftParams)</div><div class="ttdef"><b>Definition</b> meshGenUtils.h:132</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <div class="headertitle"><div class="title">meshMovement.h File Reference</div></div>
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+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="constants_8h_source.html">constants.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+</div>
+<p><a href="mesh_movement_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Base class to move triangulation vertices.  <a href="classdftfe_1_1mesh_movement_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<div class="contents">
+<a href="mesh_movement_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef meshMovement_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define meshMovement_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * @brief Base class to move triangulation vertices</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html">   32</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1mesh_movement_class.html">meshMovementClass</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">    /** @brief Constructor</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     * @param[in] mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     *  @param[in] mpi_comm_domain mpi communicator for domain decomposition</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a11a93ca35ca3de8b60db373cf0cf2501">   40</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a11a93ca35ca3de8b60db373cf0cf2501">meshMovementClass</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>                      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>                      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span> </div>
+<div class="foldopen" id="foldopen00044" data-start="{" data-end="}">
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a7b3820b3fbf12ddc1a497557c9a2a789">   44</a></span>    <span class="keyword">virtual</span> <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a7b3820b3fbf12ddc1a497557c9a2a789">~meshMovementClass</a>()</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    {}</div>
+</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment"></span> </div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">    /** @brief Initializes the required data-structures for a given triangulation</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     *  @param[in] triangulation triangulation object whose nodes are to be</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * moved</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     *  @param[in] serial triangulation to create constraints from serial</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * dofHandler (temporary fix)</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     *  @param[in] domainBoundingVectors domain vectors of the domain</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * corresponding to the triangulation object.</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a40257c449540ad14736c736c1eb1e27a">   56</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a40257c449540ad14736c736c1eb1e27a">init</a>(dealii::Triangulation&lt;3, 3&gt; &amp;           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>              dealii::Triangulation&lt;3, 3&gt; &amp;           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">serialTriangulation</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>              <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>);</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment"></span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">    /** @brief Re-initializes the required data-structures for a given triangulation</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     *  @param[in] domainBoundingVectors current domain vectors of the domain</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * corresponding to the triangulation object.</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a1331833cc5f77c2ef8b4ae84a1e74f16">   66</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a1331833cc5f77c2ef8b4ae84a1e74f16">initMoved</a>(<span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>);</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment"></span> </div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">    /** @brief Finds the closest triangulation vertices to a given vector of position coordinates</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     *  @param[in] destinationPoints vector of points in cartesian coordinates</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * (origin at center of the domain) to which closest triangulation vertices</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * are desired.</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     *  @param[out] closestTriaVertexToDestPointsLocation vector of positions of</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     * the closest triangulation v vertices.</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     *  @param[out] dispClosestTriaVerticesToDestPoints vector of displacements</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     * of the destinationPoints from the closest triangulation vertices.</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a2e907489e90ae799d57c97b278da1207">   79</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a2e907489e90ae799d57c97b278da1207">findClosestVerticesToDestinationPoints</a>(</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>      <span class="keyword">const</span> std::vector&lt;dealii::Point&lt;3&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">destinationPoints</a>,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      std::vector&lt;dealii::Point&lt;3&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">closestTriaVertexToDestPointsLocation</a>,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>      std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt;</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dispClosestTriaVerticesToDestPoints</a>);</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>  <span class="keyword">protected</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">    /// Initializes the parallel layout of d_incrementalDisplacementParallel</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a68ff885f785f2f2cae50f6771024c843">   88</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a68ff885f785f2f2cae50f6771024c843">initIncrementField</a>();</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment"></span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">    /// Takes care of communicating the movement of triangulation vertices on</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">    /// processor boundaries, and also takes care of hanging nodes and periodic</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">    /// constraints</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a601dbcee450a5780fc95fd0aa1b858c5">   94</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a601dbcee450a5780fc95fd0aa1b858c5">finalizeIncrementField</a>();</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment"></span> </div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">    /// Function which updates the locally relevant triangulation vertices</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a392861a690db2ee6bf4e35163f8a9593">   98</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a392861a690db2ee6bf4e35163f8a9593">updateTriangulationVertices</a>();</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment"></span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">    /// Function which moves subdivided mesh</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a46ffb5b9220045f23513f1ef7d4e7d98">  102</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a46ffb5b9220045f23513f1ef7d4e7d98">moveSubdividedMesh</a>();</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment"></span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">    /// Performs periodic matching sanity check and returns the pair&lt;if negative</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">    /// jacobian, maximum inverse jacobian magnitude&gt;</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment"></span>    std::pair&lt;bool, double&gt;</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a3f6575159e4616a7cc1c9bfaf14d521d">  107</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_class.html#a3f6575159e4616a7cc1c9bfaf14d521d">movedMeshCheck</a>();</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span> </div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>    <span class="comment">// virtual void computeIncrement()=0;</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment"></span> </div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">    /// vector of displacements of the triangulation vertices</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment"></span>    <span class="comment">// dealii::Vector&lt;double&gt; d_incrementalDisplacement;</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a0b26796ff4b8c0273f9e7031a3193b54">  113</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a0b26796ff4b8c0273f9e7031a3193b54">d_incrementalDisplacement</a>;</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span> </div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a875c0410f0da9f9b9aa7ce14ef21653d">  115</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a875c0410f0da9f9b9aa7ce14ef21653d">d_isParallelMesh</a>;</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span> </div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>    <span class="comment">// dealii based FE data structres</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a0df44499e64912ea65685803512874d4">  118</a></span>    dealii::FESystem&lt;3&gt;                              <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a0df44499e64912ea65685803512874d4">FEMoveMesh</a>;</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a7741e2b93dd558e3aa8fa9d0ec98c316">  119</a></span>    dealii::DoFHandler&lt;3&gt;                            <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a7741e2b93dd558e3aa8fa9d0ec98c316">d_dofHandlerMoveMesh</a>;</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#aa183e127ce47363636936816aa2cb6f5">  120</a></span>    dealii::parallel::distributed::Triangulation&lt;3&gt; *<a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#aa183e127ce47363636936816aa2cb6f5">d_triaPtr</a>;</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#aff22b153ada325f840842c47f5e8da4f">  121</a></span>    dealii::Triangulation&lt;3, 3&gt; *                    <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#aff22b153ada325f840842c47f5e8da4f">d_triaPtrSerial</a>;</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a43df4250323f8df5949c6b5aa0368d5c">  122</a></span>    dealii::IndexSet                                 <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a43df4250323f8df5949c6b5aa0368d5c">d_locally_owned_dofs</a>;</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a1f6612ccd78e8842b414b05305be919b">  123</a></span>    dealii::IndexSet                                 <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a1f6612ccd78e8842b414b05305be919b">d_locally_relevant_dofs</a>;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a09af6643c39bca76a6b71ec283468e06">  124</a></span>    dealii::AffineConstraints&lt;double&gt;                <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a09af6643c39bca76a6b71ec283468e06">d_constraintsMoveMesh</a>;</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>    std::vector&lt;dealii::GridTools::PeriodicFacePair&lt;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>      <span class="keyword">typename</span> dealii::DoFHandler&lt;3&gt;::cell_iterator&gt;&gt;</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a49552db7090bead1d950d34bcb953c14">  127</a></span>                                     <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a49552db7090bead1d950d34bcb953c14">d_periodicity_vector</a>;</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a030936e48e58a28aad31b767db80b0ac">  128</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a030936e48e58a28aad31b767db80b0ac">d_domainBoundingVectors</a>;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span> </div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#acc884bb850def34135deeb7b73783c33">  130</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#acc884bb850def34135deeb7b73783c33">d_dftParams</a>;</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    <span class="comment">// parallel objects</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#abb7a0c9acce31edcbdf43c4df9c613c7">  133</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>                   <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#abb7a0c9acce31edcbdf43c4df9c613c7">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a0138597e94e587818185cb216a152f61">  134</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>                   <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a0138597e94e587818185cb216a152f61">mpi_communicator</a>;</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a3656cf4f689d2025fd4c5dbc8da87a7e">  135</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a3656cf4f689d2025fd4c5dbc8da87a7e">this_mpi_process</a>;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_class.html#a40e9d0087d0e8cf67c6d792c7677f31c">  136</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1mesh_movement_class.html#a40e9d0087d0e8cf67c6d792c7677f31c">pcout</a>;</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>  };</div>
+</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></div><div class="ttdoc">Base class to move triangulation vertices.</div><div class="ttdef"><b>Definition</b> meshMovement.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a0138597e94e587818185cb216a152f61"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a0138597e94e587818185cb216a152f61">dftfe::meshMovementClass::mpi_communicator</a></div><div class="ttdeci">MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> meshMovement.h:134</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a030936e48e58a28aad31b767db80b0ac"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a030936e48e58a28aad31b767db80b0ac">dftfe::meshMovementClass::d_domainBoundingVectors</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_domainBoundingVectors</div><div class="ttdef"><b>Definition</b> meshMovement.h:128</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a09af6643c39bca76a6b71ec283468e06"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a09af6643c39bca76a6b71ec283468e06">dftfe::meshMovementClass::d_constraintsMoveMesh</a></div><div class="ttdeci">dealii::AffineConstraints&lt; double &gt; d_constraintsMoveMesh</div><div class="ttdef"><b>Definition</b> meshMovement.h:124</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a0b26796ff4b8c0273f9e7031a3193b54"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a0b26796ff4b8c0273f9e7031a3193b54">dftfe::meshMovementClass::d_incrementalDisplacement</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_incrementalDisplacement</div><div class="ttdoc">vector of displacements of the triangulation vertices</div><div class="ttdef"><b>Definition</b> meshMovement.h:113</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a0df44499e64912ea65685803512874d4"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a0df44499e64912ea65685803512874d4">dftfe::meshMovementClass::FEMoveMesh</a></div><div class="ttdeci">dealii::FESystem&lt; 3 &gt; FEMoveMesh</div><div class="ttdef"><b>Definition</b> meshMovement.h:118</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a11a93ca35ca3de8b60db373cf0cf2501"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a11a93ca35ca3de8b60db373cf0cf2501">dftfe::meshMovementClass::meshMovementClass</a></div><div class="ttdeci">meshMovementClass(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const dftParameters &amp;dftParams)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a1331833cc5f77c2ef8b4ae84a1e74f16"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a1331833cc5f77c2ef8b4ae84a1e74f16">dftfe::meshMovementClass::initMoved</a></div><div class="ttdeci">void initMoved(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors)</div><div class="ttdoc">Re-initializes the required data-structures for a given triangulation.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a1f6612ccd78e8842b414b05305be919b"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a1f6612ccd78e8842b414b05305be919b">dftfe::meshMovementClass::d_locally_relevant_dofs</a></div><div class="ttdeci">dealii::IndexSet d_locally_relevant_dofs</div><div class="ttdef"><b>Definition</b> meshMovement.h:123</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a2e907489e90ae799d57c97b278da1207"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a2e907489e90ae799d57c97b278da1207">dftfe::meshMovementClass::findClosestVerticesToDestinationPoints</a></div><div class="ttdeci">void findClosestVerticesToDestinationPoints(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;destinationPoints, std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;closestTriaVertexToDestPointsLocation, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;dispClosestTriaVerticesToDestPoints)</div><div class="ttdoc">Finds the closest triangulation vertices to a given vector of position coordinates.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a3656cf4f689d2025fd4c5dbc8da87a7e"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a3656cf4f689d2025fd4c5dbc8da87a7e">dftfe::meshMovementClass::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> meshMovement.h:135</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a392861a690db2ee6bf4e35163f8a9593"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a392861a690db2ee6bf4e35163f8a9593">dftfe::meshMovementClass::updateTriangulationVertices</a></div><div class="ttdeci">void updateTriangulationVertices()</div><div class="ttdoc">Function which updates the locally relevant triangulation vertices.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a3f6575159e4616a7cc1c9bfaf14d521d"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a3f6575159e4616a7cc1c9bfaf14d521d">dftfe::meshMovementClass::movedMeshCheck</a></div><div class="ttdeci">std::pair&lt; bool, double &gt; movedMeshCheck()</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a40257c449540ad14736c736c1eb1e27a"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a40257c449540ad14736c736c1eb1e27a">dftfe::meshMovementClass::init</a></div><div class="ttdeci">void init(dealii::Triangulation&lt; 3, 3 &gt; &amp;triangulation, dealii::Triangulation&lt; 3, 3 &gt; &amp;serialTriangulation, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors)</div><div class="ttdoc">Initializes the required data-structures for a given triangulation.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a40e9d0087d0e8cf67c6d792c7677f31c"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a40e9d0087d0e8cf67c6d792c7677f31c">dftfe::meshMovementClass::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> meshMovement.h:136</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a43df4250323f8df5949c6b5aa0368d5c"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a43df4250323f8df5949c6b5aa0368d5c">dftfe::meshMovementClass::d_locally_owned_dofs</a></div><div class="ttdeci">dealii::IndexSet d_locally_owned_dofs</div><div class="ttdef"><b>Definition</b> meshMovement.h:122</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a46ffb5b9220045f23513f1ef7d4e7d98"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a46ffb5b9220045f23513f1ef7d4e7d98">dftfe::meshMovementClass::moveSubdividedMesh</a></div><div class="ttdeci">void moveSubdividedMesh()</div><div class="ttdoc">Function which moves subdivided mesh.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a49552db7090bead1d950d34bcb953c14"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a49552db7090bead1d950d34bcb953c14">dftfe::meshMovementClass::d_periodicity_vector</a></div><div class="ttdeci">std::vector&lt; dealii::GridTools::PeriodicFacePair&lt; typename dealii::DoFHandler&lt; 3 &gt;::cell_iterator &gt; &gt; d_periodicity_vector</div><div class="ttdef"><b>Definition</b> meshMovement.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a601dbcee450a5780fc95fd0aa1b858c5"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a601dbcee450a5780fc95fd0aa1b858c5">dftfe::meshMovementClass::finalizeIncrementField</a></div><div class="ttdeci">void finalizeIncrementField()</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a68ff885f785f2f2cae50f6771024c843"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a68ff885f785f2f2cae50f6771024c843">dftfe::meshMovementClass::initIncrementField</a></div><div class="ttdeci">void initIncrementField()</div><div class="ttdoc">Initializes the parallel layout of d_incrementalDisplacementParallel.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a7741e2b93dd558e3aa8fa9d0ec98c316"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a7741e2b93dd558e3aa8fa9d0ec98c316">dftfe::meshMovementClass::d_dofHandlerMoveMesh</a></div><div class="ttdeci">dealii::DoFHandler&lt; 3 &gt; d_dofHandlerMoveMesh</div><div class="ttdef"><b>Definition</b> meshMovement.h:119</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a7b3820b3fbf12ddc1a497557c9a2a789"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a7b3820b3fbf12ddc1a497557c9a2a789">dftfe::meshMovementClass::~meshMovementClass</a></div><div class="ttdeci">virtual ~meshMovementClass()</div><div class="ttdef"><b>Definition</b> meshMovement.h:44</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_a875c0410f0da9f9b9aa7ce14ef21653d"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#a875c0410f0da9f9b9aa7ce14ef21653d">dftfe::meshMovementClass::d_isParallelMesh</a></div><div class="ttdeci">bool d_isParallelMesh</div><div class="ttdef"><b>Definition</b> meshMovement.h:115</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_aa183e127ce47363636936816aa2cb6f5"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#aa183e127ce47363636936816aa2cb6f5">dftfe::meshMovementClass::d_triaPtr</a></div><div class="ttdeci">dealii::parallel::distributed::Triangulation&lt; 3 &gt; * d_triaPtr</div><div class="ttdef"><b>Definition</b> meshMovement.h:120</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_abb7a0c9acce31edcbdf43c4df9c613c7"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#abb7a0c9acce31edcbdf43c4df9c613c7">dftfe::meshMovementClass::d_mpiCommParent</a></div><div class="ttdeci">MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> meshMovement.h:133</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_acc884bb850def34135deeb7b73783c33"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#acc884bb850def34135deeb7b73783c33">dftfe::meshMovementClass::d_dftParams</a></div><div class="ttdeci">const dftParameters &amp; d_dftParams</div><div class="ttdef"><b>Definition</b> meshMovement.h:130</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html_aff22b153ada325f840842c47f5e8da4f"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html#aff22b153ada325f840842c47f5e8da4f">dftfe::meshMovementClass::d_triaPtrSerial</a></div><div class="ttdeci">dealii::Triangulation&lt; 3, 3 &gt; * d_triaPtrSerial</div><div class="ttdef"><b>Definition</b> meshMovement.h:121</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <div class="headertitle"><div class="title">meshMovementAffineTransform.h</div></div>
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+<a href="mesh_movement_affine_transform_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef meshMovementAffineTransform_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define meshMovementAffineTransform_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="mesh_movement_8h.html">meshMovement.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="comment">   *  @brief Class to update triangulation under affine transformation</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   *  @author Sambit Das</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00029" data-start="{" data-end="};">
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_affine_transform.html">   29</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1mesh_movement_affine_transform.html">meshMovementAffineTransform</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1mesh_movement_class.html">meshMovementClass</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">    /** @brief Constructor</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     *  @param mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     *  @param mpi_comm_domain mpi communicator domain decomposition</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_affine_transform.html#aa82504dd00a1727527eb8487bee90d70">   37</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_affine_transform.html#aa82504dd00a1727527eb8487bee90d70">meshMovementAffineTransform</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>                                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>                                <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment"></span> </div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">    /** @brief Performs affine transformation of the triangulation</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     *  @param  deformationGradient</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     *  @return std::pair&lt;bool,double&gt; mesh quality metrics</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     *  pair(bool for is negative jacobian, maximum jacobian ratio)</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    std::pair&lt;bool, double&gt;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_affine_transform.html#a6385bbaa67561110576ecf617d59a05d">   48</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_affine_transform.html#a6385bbaa67561110576ecf617d59a05d">transform</a>(<span class="keyword">const</span> dealii::Tensor&lt;2, 3, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">deformationGradient</a>);</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment"></span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">    /// Not implemented, just present to override the pure virtual from base</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">    /// class</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment"></span>    std::pair&lt;bool, double&gt;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_affine_transform.html#af5389b0b653a2aa2204f32129f8b9bde">   53</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_affine_transform.html#af5389b0b653a2aa2204f32129f8b9bde">moveMesh</a>(<span class="keyword">const</span> std::vector&lt;dealii::Point&lt;3&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointLocations</a>,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>             <span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>               &amp;          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointDisplacements</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controllingParameter</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>             <span class="keyword">const</span> <span class="keywordtype">bool</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">moveSubdivided</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">    /** @brief internal function which computes the nodal increment field in the local processor</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_affine_transform.html#a3bee91967e0e4f6fae3676c83d583b66">   64</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_affine_transform.html#a3bee91967e0e4f6fae3676c83d583b66">computeIncrement</a>();</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment"></span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">    /// storage for the deformation gradient to be applied to the triangulation</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_affine_transform.html#a875175e0b9e6d330bb03b8d7c0a2ea37">   67</a></span><span class="comment"></span>    dealii::Tensor&lt;2, 3, double&gt; <a class="code hl_variable" href="classdftfe_1_1mesh_movement_affine_transform.html#a875175e0b9e6d330bb03b8d7c0a2ea37">d_deformationGradient</a>;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>  };</div>
+</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_affine_transform_html"><div class="ttname"><a href="classdftfe_1_1mesh_movement_affine_transform.html">dftfe::meshMovementAffineTransform</a></div><div class="ttdoc">Class to update triangulation under affine transformation.</div><div class="ttdef"><b>Definition</b> meshMovementAffineTransform.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_affine_transform_html_a3bee91967e0e4f6fae3676c83d583b66"><div class="ttname"><a href="classdftfe_1_1mesh_movement_affine_transform.html#a3bee91967e0e4f6fae3676c83d583b66">dftfe::meshMovementAffineTransform::computeIncrement</a></div><div class="ttdeci">void computeIncrement()</div><div class="ttdoc">internal function which computes the nodal increment field in the local processor</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_affine_transform_html_a6385bbaa67561110576ecf617d59a05d"><div class="ttname"><a href="classdftfe_1_1mesh_movement_affine_transform.html#a6385bbaa67561110576ecf617d59a05d">dftfe::meshMovementAffineTransform::transform</a></div><div class="ttdeci">std::pair&lt; bool, double &gt; transform(const dealii::Tensor&lt; 2, 3, double &gt; &amp;deformationGradient)</div><div class="ttdoc">Performs affine transformation of the triangulation.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_affine_transform_html_a875175e0b9e6d330bb03b8d7c0a2ea37"><div class="ttname"><a href="classdftfe_1_1mesh_movement_affine_transform.html#a875175e0b9e6d330bb03b8d7c0a2ea37">dftfe::meshMovementAffineTransform::d_deformationGradient</a></div><div class="ttdeci">dealii::Tensor&lt; 2, 3, double &gt; d_deformationGradient</div><div class="ttdoc">storage for the deformation gradient to be applied to the triangulation</div><div class="ttdef"><b>Definition</b> meshMovementAffineTransform.h:67</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_affine_transform_html_aa82504dd00a1727527eb8487bee90d70"><div class="ttname"><a href="classdftfe_1_1mesh_movement_affine_transform.html#aa82504dd00a1727527eb8487bee90d70">dftfe::meshMovementAffineTransform::meshMovementAffineTransform</a></div><div class="ttdeci">meshMovementAffineTransform(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const dftParameters &amp;dftParams)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_affine_transform_html_af5389b0b653a2aa2204f32129f8b9bde"><div class="ttname"><a href="classdftfe_1_1mesh_movement_affine_transform.html#af5389b0b653a2aa2204f32129f8b9bde">dftfe::meshMovementAffineTransform::moveMesh</a></div><div class="ttdeci">std::pair&lt; bool, double &gt; moveMesh(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements, const double controllingParameter, const bool moveSubdivided=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></div><div class="ttdoc">Base class to move triangulation vertices.</div><div class="ttdef"><b>Definition</b> meshMovement.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="amesh_movement_8h_html"><div class="ttname"><a href="mesh_movement_8h.html">meshMovement.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="mesh_movement_8h_source.html">meshMovement.h</a>&quot;</code><br />
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+<p><a href="mesh_movement_gaussian_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Class to move triangulation nodes using Gaussian functions attached to control points.  <a href="classdftfe_1_1mesh_movement_gaussian_class.html#details">More...</a><br /></td></tr>
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+<a href="mesh_movement_gaussian_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef meshMovementGaussian_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define meshMovementGaussian_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="mesh_movement_8h.html">meshMovement.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="comment">   * @brief Class to move triangulation nodes using Gaussian functions attached to control points</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00029" data-start="{" data-end="};">
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_gaussian_class.html">   29</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1mesh_movement_gaussian_class.html">meshMovementGaussianClass</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1mesh_movement_class.html">meshMovementClass</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">    /** @brief Constructor</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     *  @param mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">     *  @param mpi_comm_domain mpi communicator for domain decomposition</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_gaussian_class.html#ad87c0589fd2775b847d33f97bdb65914">   37</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_gaussian_class.html#ad87c0589fd2775b847d33f97bdb65914">meshMovementGaussianClass</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>                              <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domaim</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>                              <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment"></span> </div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">    /** @brief Moves the triangulation corresponding to Gaussians attached to control points</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     *  This functions takes into account the hanging node and periodic</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * constraints when computing the nodal increment field.</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     *  @param controlPointLocations  vector of coordinates of control points</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     *  @param controlPointDisplacements vector of displacements of control points</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     *  @ controllingParameter constant in the Gaussian function:</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * exp(-(r/controllingParameter)^pow) where pow is controlled via the input</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * file parameter (.prm)</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     *  @return std::pair&lt;bool,double&gt; mesh quality metrics</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     *  pair(bool for is negative jacobian, maximum jacobian ratio)</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    std::pair&lt;bool, double&gt;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_gaussian_class.html#a01f8043c0910aa892d4c003fea0b1fd8">   55</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_gaussian_class.html#a01f8043c0910aa892d4c003fea0b1fd8">moveMesh</a>(<span class="keyword">const</span> std::vector&lt;dealii::Point&lt;3&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointLocations</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>             <span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>               &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointDisplacements</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>             <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gaussianWidthParameter</a>,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>             <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flatTopWidthParameter</a>,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>             <span class="keyword">const</span> <span class="keywordtype">bool</span>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">moveSubdivided</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span> </div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    std::pair&lt;bool, double&gt;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_gaussian_class.html#a10a91c70be4057aeaf005574b273daaa">   65</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_gaussian_class.html#a10a91c70be4057aeaf005574b273daaa">moveMeshTwoStep</a>(<span class="keyword">const</span> std::vector&lt;dealii::Point&lt;3&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointLocations1</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>                    <span class="keyword">const</span> std::vector&lt;dealii::Point&lt;3&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointLocations2</a>,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>                    <span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>                      &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointDisplacements1</a>,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>                    <span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt;</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>                      &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointDisplacements2</a>,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>                    <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controllingParameter1</a>,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>                    <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controllingParameter2</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>                    <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flatTopWidthParameter</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>                    <span class="keyword">const</span> <span class="keywordtype">bool</span>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">moveSubdivided</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="classdftfe_1_1mesh_movement_gaussian_class.html#a2457759f5a0c300cc4b25e025e2dc032">   78</a></span>    <a class="code hl_function" href="classdftfe_1_1mesh_movement_gaussian_class.html#a2457759f5a0c300cc4b25e025e2dc032">moveMeshTwoLevelElectro</a>();</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">    /** @brief internal function which computes the nodal increment field in the local processor</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     *</span></div>
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+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                     <span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt;</div>
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+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>                     <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gaussianWidthParameter</a>,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>                     <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flatTopWidthParameter</a>);</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span> </div>
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+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>      <span class="keyword">const</span> std::vector&lt;dealii::Point&lt;3&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointLocations1</a>,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      <span class="keyword">const</span> std::vector&lt;dealii::Point&lt;3&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">controlPointLocations2</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      <span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt;</div>
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+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flatTopWidthParameter</a>);</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>  };</div>
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+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_class_html"><div class="ttname"><a href="classdftfe_1_1mesh_movement_class.html">dftfe::meshMovementClass</a></div><div class="ttdoc">Base class to move triangulation vertices.</div><div class="ttdef"><b>Definition</b> meshMovement.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_gaussian_class_html"><div class="ttname"><a href="classdftfe_1_1mesh_movement_gaussian_class.html">dftfe::meshMovementGaussianClass</a></div><div class="ttdoc">Class to move triangulation nodes using Gaussian functions attached to control points.</div><div class="ttdef"><b>Definition</b> meshMovementGaussian.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_gaussian_class_html_a01f8043c0910aa892d4c003fea0b1fd8"><div class="ttname"><a href="classdftfe_1_1mesh_movement_gaussian_class.html#a01f8043c0910aa892d4c003fea0b1fd8">dftfe::meshMovementGaussianClass::moveMesh</a></div><div class="ttdeci">std::pair&lt; bool, double &gt; moveMesh(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements, const std::vector&lt; double &gt; &amp;gaussianWidthParameter, const std::vector&lt; double &gt; &amp;flatTopWidthParameter, const bool moveSubdivided=false)</div><div class="ttdoc">Moves the triangulation corresponding to Gaussians attached to control points.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_gaussian_class_html_a10a91c70be4057aeaf005574b273daaa"><div class="ttname"><a href="classdftfe_1_1mesh_movement_gaussian_class.html#a10a91c70be4057aeaf005574b273daaa">dftfe::meshMovementGaussianClass::moveMeshTwoStep</a></div><div class="ttdeci">std::pair&lt; bool, double &gt; moveMeshTwoStep(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations1, const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations2, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements1, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements2, const std::vector&lt; double &gt; &amp;controllingParameter1, const std::vector&lt; double &gt; &amp;controllingParameter2, const std::vector&lt; double &gt; &amp;flatTopWidthParameter, const bool moveSubdivided=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_gaussian_class_html_a2457759f5a0c300cc4b25e025e2dc032"><div class="ttname"><a href="classdftfe_1_1mesh_movement_gaussian_class.html#a2457759f5a0c300cc4b25e025e2dc032">dftfe::meshMovementGaussianClass::moveMeshTwoLevelElectro</a></div><div class="ttdeci">void moveMeshTwoLevelElectro()</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_gaussian_class_html_ab9a2bcda8b4c09c32454323277b379a6"><div class="ttname"><a href="classdftfe_1_1mesh_movement_gaussian_class.html#ab9a2bcda8b4c09c32454323277b379a6">dftfe::meshMovementGaussianClass::computeIncrementTwoStep</a></div><div class="ttdeci">void computeIncrementTwoStep(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations1, const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations2, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements1, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements2, const std::vector&lt; double &gt; &amp;gaussianWidthParameter1, const std::vector&lt; double &gt; &amp;gaussianWidthParameter2, const std::vector&lt; double &gt; &amp;flatTopWidthParameter)</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_gaussian_class_html_ad87c0589fd2775b847d33f97bdb65914"><div class="ttname"><a href="classdftfe_1_1mesh_movement_gaussian_class.html#ad87c0589fd2775b847d33f97bdb65914">dftfe::meshMovementGaussianClass::meshMovementGaussianClass</a></div><div class="ttdeci">meshMovementGaussianClass(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domaim, const dftParameters &amp;dftParams)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1mesh_movement_gaussian_class_html_ae3bdfb1d098b810a802f8cb9931c3a25"><div class="ttname"><a href="classdftfe_1_1mesh_movement_gaussian_class.html#ae3bdfb1d098b810a802f8cb9931c3a25">dftfe::meshMovementGaussianClass::computeIncrement</a></div><div class="ttdeci">void computeIncrement(const std::vector&lt; dealii::Point&lt; 3 &gt; &gt; &amp;controlPointLocations, const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;controlPointDisplacements, const std::vector&lt; double &gt; &amp;gaussianWidthParameter, const std::vector&lt; double &gt; &amp;flatTopWidthParameter)</div><div class="ttdoc">internal function which computes the nodal increment field in the local processor</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="amesh_movement_8h_html"><div class="ttname"><a href="mesh_movement_8h.html">meshMovement.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <div class="headertitle"><div class="title">mixingClass.h File Reference</div></div>
+</div><!--header-->
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+<div class="textblock"><code>#include &lt;deque&gt;</code><br />
+<code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&gt;</code><br />
+</div>
+<p><a href="mixing_class_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF.  <a href="classdftfe_1_1_mixing_scheme.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
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+, <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">dftfe::gradRho</a>
+, <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a28a2a8c254011401c195a2b09542c18b">dftfe::magZ</a>
+, <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a44c91dc9989fbf97d16850c0584296ac">dftfe::gradMagZ</a>
+ }</td></tr>
+<tr class="memdesc:a55e98bd838d76f5c67d7d7bc1cccee84"><td class="mdescLeft">&#160;</td><td class="mdescRight">Enum class that stores he list of variables that will can be used in the mixing scheme.  <a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">More...</a><br /></td></tr>
+<tr class="separator:a55e98bd838d76f5c67d7d7bc1cccee84"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+  <div class="headertitle"><div class="title">mixingClass.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="mixing_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef DFTFE_MIXINGCLASS_H</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define DFTFE_MIXINGCLASS_H</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &lt;deque&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @brief Enum class that stores he list of variables that will can be</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   * used in the mixing scheme</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00031" data-start="{" data-end="};">
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">   31</a></span>  <span class="keyword">enum class</span> <a class="code hl_enumeration" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  {</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>,</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">gradRho</a>,</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a28a2a8c254011401c195a2b09542c18b">magZ</a>,</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>    <a class="code hl_enumvalue" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a44c91dc9989fbf97d16850c0584296ac">gradMagZ</a></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  };</div>
+</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment"></span> </div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   * @brief This class performs the anderson mixing in a variable agnostic way</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">   * This class takes can take different input variables as input in a</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">   * std::vector format and computes the mixing coefficients These coefficients</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">   * can then be used to compute the new variable at the start of the SCF.</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">   * @author Vishal Subramanian</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00046" data-start="{" data-end="};">
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html">   46</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_mixing_scheme.html">MixingScheme</a></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>  {</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#aea80fc781ba944e73a4be8c36f8ee55b">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#aea80fc781ba944e73a4be8c36f8ee55b">MixingScheme</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>                 <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>                 <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> verbosity);</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a33e3e4d30549f45298088889341dab8e">   54</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#a33e3e4d30549f45298088889341dab8e">lengthOfHistory</a>();</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment"></span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * @brief Computes the mixing coefficients.</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a3e841e62f6e56306f5dd1cb3a1f53e72">   61</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#a3e841e62f6e56306f5dd1cb3a1f53e72">computeAndersonMixingCoeff</a>(</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <span class="keyword">const</span> std::vector&lt;mixingVariable&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mixingVariablesList</a>);</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment"></span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @brief Computes the adaptive mixing parameter.</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#ad9e56f3e3f0003039168d2e624d42c44">   69</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#ad9e56f3e3f0003039168d2e624d42c44">computeAdaptiveAndersonMixingParameter</a>();</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment"></span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * @brief Deletes the old history if the length exceeds max length of history</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a366b186ea5c549d5b7fa8b8f8d03a942">   76</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#a366b186ea5c549d5b7fa8b8f8d03a942">popOldHistory</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> mixingHistory);</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment"></span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     * @brief Clears all the the history.</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a05f44fc9c96365483edf66f9546777c2">   83</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#a05f44fc9c96365483edf66f9546777c2">clearHistory</a>();</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment"></span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     * @brief This function is used to add the mixing variables and its corresponding</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     * JxW values</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * For dependent variables which are not used in mixing, the</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     * weightDotProducts is set to a vector of size zero. Later the dependent</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * variables can be mixed with the same mixing coefficients.</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a7fbd7a3ab7ed2b6386cbdf6656318beb">   94</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#a7fbd7a3ab7ed2b6386cbdf6656318beb">addMixingVariable</a>(</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mixingVariableList</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>        &amp;          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">weightDotProducts</a>,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">performMPIReduce</a>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mixingValue</a>,</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">adaptMixingValue</a>);</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment"></span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * @brief Adds to the input history</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a490a9e2d06eff41f5e79e590f9928d43">  107</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#a490a9e2d06eff41f5e79e590f9928d43">addVariableToInHist</a>(<span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mixingVariableName</a>,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>                        <span class="keyword">const</span> <span class="keywordtype">double</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inputVariableToInHist</a>,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>                        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">length</a>);</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment"></span> </div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * @brief Adds to the residual history</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a7752db5a71fed915e2f0d723a4c40f17">  116</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#a7752db5a71fed915e2f0d723a4c40f17">addVariableToResidualHist</a>(<span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mixingVariableName</a>,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>                              <span class="keyword">const</span> <span class="keywordtype">double</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inputVariableToResidualHist</a>,</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>                              <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">length</a>);</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment"></span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     * @brief Computes the input for the next iteration based on the anderson coefficients</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a2cd7a278514a64b881634eb39132d13c">  125</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#a2cd7a278514a64b881634eb39132d13c">mixVariable</a>(<span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mixingVariableName</a>,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>                <span class="keywordtype">double</span> *             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outputVariable</a>,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lenVar</a>);</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span> </div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span> </div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">     * @brief Computes the matrix A and c vector that will be needed for anderson mixing.</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">     * This function computes the A and c values for each variable which will be</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">     * then added up in computeAndersonMixingCoeff()</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#abb845cb32f3c910b7677c5266625f3a9">  137</a></span>    <a class="code hl_function" href="classdftfe_1_1_mixing_scheme.html#abb845cb32f3c910b7677c5266625f3a9">computeMixingMatrices</a>(</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>      <span class="keyword">const</span> std::deque&lt;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">inHist</a>,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      <span class="keyword">const</span> std::deque&lt;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">outHist</a>,</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>        &amp;                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">weightDotProducts</a>,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isPerformMixing</a>,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isMPIAllReduce</a>,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>      std::vector&lt;double&gt; &amp;A,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>      std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">c</a>);</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a0bde59882d9dedb7ac7caa8c851054b9">  151</a></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a0bde59882d9dedb7ac7caa8c851054b9">d_A</a>, <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a5c68b8e34a2dc021dd36c7cc97881344">d_c</a>;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a7942d39e0d5c1227a6011048f52e1c1a">  152</a></span>    <span class="keywordtype">double</span>              <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a7942d39e0d5c1227a6011048f52e1c1a">d_cFinal</a>;</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span> </div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    std::map&lt;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>      <a class="code hl_enumeration" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>,</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>      std::deque&lt;</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>        <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;&gt;</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a7722d7caad1d5b90fd879597403e512c">  158</a></span>      <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a7722d7caad1d5b90fd879597403e512c">d_variableHistoryIn</a>, <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a5efc0d1f8771e48f2338d49f416d24ad">d_variableHistoryResidual</a>;</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>    std::map&lt;</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>      <a class="code hl_enumeration" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a>,</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>      <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#acf93869d4448ce493da40cd052e1e38a">  162</a></span>                                   <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#acf93869d4448ce493da40cd052e1e38a">d_vectorDotProductWeights</a>;</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#ad9eeca363d6df6bd2c85e382a28c2ea5">  163</a></span>    std::map&lt;mixingVariable, bool&gt; <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#ad9eeca363d6df6bd2c85e382a28c2ea5">d_performMPIReduce</a>;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span> </div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a176e558e0e3988b4d94ca07dab57b8c1">  165</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a176e558e0e3988b4d94ca07dab57b8c1">d_mpi_comm_domain</a>, <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a3a329fb91bb3c26ea4cad2de7c3191f1">d_mpi_comm_parent</a>;</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span> </div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#addea341a108cef5b018816a8c845acfa">  167</a></span>    std::map&lt;mixingVariable, double&gt; <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#addea341a108cef5b018816a8c845acfa">d_mixingParameter</a>;</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a243fbf95ac95da612f9f188e5a39eb13">  168</a></span>    std::map&lt;mixingVariable, bool&gt;   <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a243fbf95ac95da612f9f188e5a39eb13">d_adaptMixingParameter</a>;</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a1794164d4d93ce85f9c2544d23064e2b">  169</a></span>    <span class="keywordtype">bool</span>                             <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a1794164d4d93ce85f9c2544d23064e2b">d_anyMixingParameterAdaptive</a>;</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a72c895083084600e2d0784bfdac8ed35">  170</a></span>    <span class="keywordtype">bool</span>                             <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a72c895083084600e2d0784bfdac8ed35">d_adaptiveMixingParameterDecLastIteration</a>;</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a58cad338830dd0d0fa7e7bc661b28fd5">  171</a></span>    <span class="keywordtype">bool</span>                             <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a58cad338830dd0d0fa7e7bc661b28fd5">d_adaptiveMixingParameterDecAllIterations</a>;</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a9aca75502df53d119957f82b608b0d7a">  172</a></span>    <span class="keywordtype">bool</span>                             <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a9aca75502df53d119957f82b608b0d7a">d_adaptiveMixingParameterIncAllIterations</a>;</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a74a4db0b761489bd0630acc49e99bb50">  173</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                     <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a74a4db0b761489bd0630acc49e99bb50">d_mixingHistory</a>;</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#aa93f3a5ce7e3465503d21662452dc4a7">  174</a></span>    std::map&lt;mixingVariable, bool&gt;   <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#aa93f3a5ce7e3465503d21662452dc4a7">d_performMixing</a>;</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#af5503e990a53f6b303d21cecb004a3cc">  175</a></span>    <span class="keyword">const</span> <span class="keywordtype">int</span>                        <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#af5503e990a53f6b303d21cecb004a3cc">d_verbosity</a>;</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span> </div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment"></span> </div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">    /// conditional stream object</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="classdftfe_1_1_mixing_scheme.html#a6d87d9658386c8bafcc0558218abcc37">  179</a></span><span class="comment"></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1_mixing_scheme.html#a6d87d9658386c8bafcc0558218abcc37">pcout</a>;</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>  };</div>
+</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>} <span class="comment">//  end of namespace dftfe</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_MIXINGCLASS_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html">dftfe::MixingScheme</a></div><div class="ttdoc">This class performs the anderson mixing in a variable agnostic way This class takes can take differen...</div><div class="ttdef"><b>Definition</b> mixingClass.h:47</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a05f44fc9c96365483edf66f9546777c2"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a05f44fc9c96365483edf66f9546777c2">dftfe::MixingScheme::clearHistory</a></div><div class="ttdeci">void clearHistory()</div><div class="ttdoc">Clears all the the history.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a0bde59882d9dedb7ac7caa8c851054b9"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a0bde59882d9dedb7ac7caa8c851054b9">dftfe::MixingScheme::d_A</a></div><div class="ttdeci">std::vector&lt; double &gt; d_A</div><div class="ttdef"><b>Definition</b> mixingClass.h:151</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a176e558e0e3988b4d94ca07dab57b8c1"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a176e558e0e3988b4d94ca07dab57b8c1">dftfe::MixingScheme::d_mpi_comm_domain</a></div><div class="ttdeci">const MPI_Comm d_mpi_comm_domain</div><div class="ttdef"><b>Definition</b> mixingClass.h:165</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a1794164d4d93ce85f9c2544d23064e2b"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a1794164d4d93ce85f9c2544d23064e2b">dftfe::MixingScheme::d_anyMixingParameterAdaptive</a></div><div class="ttdeci">bool d_anyMixingParameterAdaptive</div><div class="ttdef"><b>Definition</b> mixingClass.h:169</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a243fbf95ac95da612f9f188e5a39eb13"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a243fbf95ac95da612f9f188e5a39eb13">dftfe::MixingScheme::d_adaptMixingParameter</a></div><div class="ttdeci">std::map&lt; mixingVariable, bool &gt; d_adaptMixingParameter</div><div class="ttdef"><b>Definition</b> mixingClass.h:168</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a2cd7a278514a64b881634eb39132d13c"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a2cd7a278514a64b881634eb39132d13c">dftfe::MixingScheme::mixVariable</a></div><div class="ttdeci">void mixVariable(const mixingVariable mixingVariableName, double *outputVariable, const unsigned int lenVar)</div><div class="ttdoc">Computes the input for the next iteration based on the anderson coefficients.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a33e3e4d30549f45298088889341dab8e"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a33e3e4d30549f45298088889341dab8e">dftfe::MixingScheme::lengthOfHistory</a></div><div class="ttdeci">unsigned int lengthOfHistory()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a366b186ea5c549d5b7fa8b8f8d03a942"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a366b186ea5c549d5b7fa8b8f8d03a942">dftfe::MixingScheme::popOldHistory</a></div><div class="ttdeci">void popOldHistory(unsigned int mixingHistory)</div><div class="ttdoc">Deletes the old history if the length exceeds max length of history.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a3a329fb91bb3c26ea4cad2de7c3191f1"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a3a329fb91bb3c26ea4cad2de7c3191f1">dftfe::MixingScheme::d_mpi_comm_parent</a></div><div class="ttdeci">const MPI_Comm d_mpi_comm_parent</div><div class="ttdef"><b>Definition</b> mixingClass.h:165</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a3e841e62f6e56306f5dd1cb3a1f53e72"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a3e841e62f6e56306f5dd1cb3a1f53e72">dftfe::MixingScheme::computeAndersonMixingCoeff</a></div><div class="ttdeci">void computeAndersonMixingCoeff(const std::vector&lt; mixingVariable &gt; mixingVariablesList)</div><div class="ttdoc">Computes the mixing coefficients.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a490a9e2d06eff41f5e79e590f9928d43"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a490a9e2d06eff41f5e79e590f9928d43">dftfe::MixingScheme::addVariableToInHist</a></div><div class="ttdeci">void addVariableToInHist(const mixingVariable mixingVariableName, const double *inputVariableToInHist, const unsigned int length)</div><div class="ttdoc">Adds to the input history.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a58cad338830dd0d0fa7e7bc661b28fd5"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a58cad338830dd0d0fa7e7bc661b28fd5">dftfe::MixingScheme::d_adaptiveMixingParameterDecAllIterations</a></div><div class="ttdeci">bool d_adaptiveMixingParameterDecAllIterations</div><div class="ttdef"><b>Definition</b> mixingClass.h:171</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a5c68b8e34a2dc021dd36c7cc97881344"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a5c68b8e34a2dc021dd36c7cc97881344">dftfe::MixingScheme::d_c</a></div><div class="ttdeci">std::vector&lt; double &gt; d_c</div><div class="ttdef"><b>Definition</b> mixingClass.h:151</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a5efc0d1f8771e48f2338d49f416d24ad"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a5efc0d1f8771e48f2338d49f416d24ad">dftfe::MixingScheme::d_variableHistoryResidual</a></div><div class="ttdeci">std::map&lt; mixingVariable, std::deque&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &gt; d_variableHistoryResidual</div><div class="ttdef"><b>Definition</b> mixingClass.h:158</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a6d87d9658386c8bafcc0558218abcc37"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a6d87d9658386c8bafcc0558218abcc37">dftfe::MixingScheme::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdoc">conditional stream object</div><div class="ttdef"><b>Definition</b> mixingClass.h:179</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a72c895083084600e2d0784bfdac8ed35"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a72c895083084600e2d0784bfdac8ed35">dftfe::MixingScheme::d_adaptiveMixingParameterDecLastIteration</a></div><div class="ttdeci">bool d_adaptiveMixingParameterDecLastIteration</div><div class="ttdef"><b>Definition</b> mixingClass.h:170</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a74a4db0b761489bd0630acc49e99bb50"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a74a4db0b761489bd0630acc49e99bb50">dftfe::MixingScheme::d_mixingHistory</a></div><div class="ttdeci">unsigned int d_mixingHistory</div><div class="ttdef"><b>Definition</b> mixingClass.h:173</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a7722d7caad1d5b90fd879597403e512c"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a7722d7caad1d5b90fd879597403e512c">dftfe::MixingScheme::d_variableHistoryIn</a></div><div class="ttdeci">std::map&lt; mixingVariable, std::deque&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &gt; d_variableHistoryIn</div><div class="ttdef"><b>Definition</b> mixingClass.h:158</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a7752db5a71fed915e2f0d723a4c40f17"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a7752db5a71fed915e2f0d723a4c40f17">dftfe::MixingScheme::addVariableToResidualHist</a></div><div class="ttdeci">void addVariableToResidualHist(const mixingVariable mixingVariableName, const double *inputVariableToResidualHist, const unsigned int length)</div><div class="ttdoc">Adds to the residual history.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a7942d39e0d5c1227a6011048f52e1c1a"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a7942d39e0d5c1227a6011048f52e1c1a">dftfe::MixingScheme::d_cFinal</a></div><div class="ttdeci">double d_cFinal</div><div class="ttdef"><b>Definition</b> mixingClass.h:152</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a7fbd7a3ab7ed2b6386cbdf6656318beb"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a7fbd7a3ab7ed2b6386cbdf6656318beb">dftfe::MixingScheme::addMixingVariable</a></div><div class="ttdeci">void addMixingVariable(const mixingVariable mixingVariableList, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;weightDotProducts, const bool performMPIReduce, const double mixingValue, const bool adaptMixingValue)</div><div class="ttdoc">This function is used to add the mixing variables and its corresponding JxW values For dependent vari...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_a9aca75502df53d119957f82b608b0d7a"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#a9aca75502df53d119957f82b608b0d7a">dftfe::MixingScheme::d_adaptiveMixingParameterIncAllIterations</a></div><div class="ttdeci">bool d_adaptiveMixingParameterIncAllIterations</div><div class="ttdef"><b>Definition</b> mixingClass.h:172</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_aa93f3a5ce7e3465503d21662452dc4a7"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#aa93f3a5ce7e3465503d21662452dc4a7">dftfe::MixingScheme::d_performMixing</a></div><div class="ttdeci">std::map&lt; mixingVariable, bool &gt; d_performMixing</div><div class="ttdef"><b>Definition</b> mixingClass.h:174</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_abb845cb32f3c910b7677c5266625f3a9"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#abb845cb32f3c910b7677c5266625f3a9">dftfe::MixingScheme::computeMixingMatrices</a></div><div class="ttdeci">void computeMixingMatrices(const std::deque&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;inHist, const std::deque&lt; dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;outHist, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;weightDotProducts, const bool isPerformMixing, const bool isMPIAllReduce, std::vector&lt; double &gt; &amp;A, std::vector&lt; double &gt; &amp;c)</div><div class="ttdoc">Computes the matrix A and c vector that will be needed for anderson mixing. This function computes th...</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_acf93869d4448ce493da40cd052e1e38a"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#acf93869d4448ce493da40cd052e1e38a">dftfe::MixingScheme::d_vectorDotProductWeights</a></div><div class="ttdeci">std::map&lt; mixingVariable, dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_vectorDotProductWeights</div><div class="ttdef"><b>Definition</b> mixingClass.h:162</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_ad9e56f3e3f0003039168d2e624d42c44"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#ad9e56f3e3f0003039168d2e624d42c44">dftfe::MixingScheme::computeAdaptiveAndersonMixingParameter</a></div><div class="ttdeci">void computeAdaptiveAndersonMixingParameter()</div><div class="ttdoc">Computes the adaptive mixing parameter.</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_ad9eeca363d6df6bd2c85e382a28c2ea5"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#ad9eeca363d6df6bd2c85e382a28c2ea5">dftfe::MixingScheme::d_performMPIReduce</a></div><div class="ttdeci">std::map&lt; mixingVariable, bool &gt; d_performMPIReduce</div><div class="ttdef"><b>Definition</b> mixingClass.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_addea341a108cef5b018816a8c845acfa"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#addea341a108cef5b018816a8c845acfa">dftfe::MixingScheme::d_mixingParameter</a></div><div class="ttdeci">std::map&lt; mixingVariable, double &gt; d_mixingParameter</div><div class="ttdef"><b>Definition</b> mixingClass.h:167</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_aea80fc781ba944e73a4be8c36f8ee55b"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#aea80fc781ba944e73a4be8c36f8ee55b">dftfe::MixingScheme::MixingScheme</a></div><div class="ttdeci">MixingScheme(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const unsigned int verbosity)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_mixing_scheme_html_af5503e990a53f6b303d21cecb004a3cc"><div class="ttname"><a href="classdftfe_1_1_mixing_scheme.html#af5503e990a53f6b303d21cecb004a3cc">dftfe::MixingScheme::d_verbosity</a></div><div class="ttdeci">const int d_verbosity</div><div class="ttdef"><b>Definition</b> mixingClass.h:175</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">dftfe::mixingVariable</a></div><div class="ttdeci">mixingVariable</div><div class="ttdoc">Enum class that stores he list of variables that will can be used in the mixing scheme.</div><div class="ttdef"><b>Definition</b> mixingClass.h:32</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a28a2a8c254011401c195a2b09542c18b"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a28a2a8c254011401c195a2b09542c18b">dftfe::mixingVariable::magZ</a></div><div class="ttdeci">@ magZ</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a44c91dc9989fbf97d16850c0584296ac"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a44c91dc9989fbf97d16850c0584296ac">dftfe::mixingVariable::gradMagZ</a></div><div class="ttdeci">@ gradMagZ</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">dftfe::mixingVariable::gradRho</a></div><div class="ttdeci">@ gradRho</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c"><div class="ttname"><a href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">dftfe::mixingVariable::rho</a></div><div class="ttdeci">@ rho</div></div>
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+  <div class="headertitle"><div class="title">molecularDynamicsClass.h</div></div>
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+<a href="molecular_dynamics_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author Kartick Ramakrishnan</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef molecularDynamicsClass_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define molecularDynamicsClass_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;memory&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &quot;<a class="code" href="dft_base_8h.html">dftBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &quot;<a class="code" href="dftfe_wrapper_8h.html">dftfeWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{</div>
+<div class="foldopen" id="foldopen00032" data-start="{" data-end="};">
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html">   32</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1molecular_dynamics_class.html">molecularDynamicsClass</a></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     * @brief molecularDynamicsClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     *  @param[in] dftBase *_dftBasePtr pointer to base class of dftClass</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     *  @param[in] mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#accaf2f7c9ba1ee6c5155a8dd3088533c">   42</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#accaf2f7c9ba1ee6c5155a8dd3088533c">molecularDynamicsClass</a>(<span class="keyword">const</span> std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>                           <span class="keyword">const</span> std::string restartFilesPath,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>                           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>                           <span class="keyword">const</span> <span class="keywordtype">bool</span>        restart,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>                           <span class="keyword">const</span> <span class="keywordtype">int</span>         verbosity,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>                           <span class="keyword">const</span> <span class="keywordtype">bool</span>        useDevice);</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#ae6facb80fc18889cada2d2f0b548527d">   50</a></span>    <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#ae6facb80fc18889cada2d2f0b548527d">haPerBohrToeVPerAng</a> = 27.211386245988 / 0.529177210903;</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5">   51</a></span>    <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5">haToeV</a>              = 27.211386245988;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#abc558788de8d87fb53ce7f0912e7ad35">   52</a></span>    <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#abc558788de8d87fb53ce7f0912e7ad35">bohrToAng</a>           = 0.529177210903;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a9329c04b16c9e50a77afe8004e099e7c">   53</a></span>    <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a9329c04b16c9e50a77afe8004e099e7c">AngTobohr</a>           = 1.0 / <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#abc558788de8d87fb53ce7f0912e7ad35">bohrToAng</a>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a5a71f8f4417fc8220e809bfdee2e92c1">   54</a></span>    <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a5a71f8f4417fc8220e809bfdee2e92c1">kB</a> = 8.617333262e-05; <span class="comment">// eV/K **3.166811429e-6**;</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#ad2bcabef3672789d19b111c08394693e">   56</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#ad2bcabef3672789d19b111c08394693e">d_startingTimeStep</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     * @brief runMD: Assign atom mass to charge. Create vectors for displacement, velocity, force.</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     * Create KE vector, TE vector, PE vector. Initialise velocities from</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * Boltsmann distribution. Set Center of Mass velocities to be 0. Call the</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * resepective ensemble based on input file</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#ad50b54b4bc6f8afc490783ca7e92ad44">   66</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#ad50b54b4bc6f8afc490783ca7e92ad44">runMD</a>();</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span> </div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <span class="comment">// pointer to dft class</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a93a0ec34bbda52f3ffe712d9e0f3bb07">   72</a></span>    std::unique_ptr&lt;dftfeWrapper&gt; <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a93a0ec34bbda52f3ffe712d9e0f3bb07">d_dftfeWrapper</a>;</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a33dacfa4869efa446126f7ebfcbfee52">   73</a></span>    <a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a> *                     <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a33dacfa4869efa446126f7ebfcbfee52">d_dftPtr</a>;</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span> </div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>    <span class="comment">// parallel communication objects</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#af811ba25df12b4ee5d78f60740fac47f">   76</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>     <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#af811ba25df12b4ee5d78f60740fac47f">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a1c23e8b7304d4dbc98f37dcea62b0524">   77</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a1c23e8b7304d4dbc98f37dcea62b0524">d_this_mpi_process</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>    <span class="comment">// conditional stream object</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a0ef6927dd007a4311fc95889b63b9c43">   80</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a0ef6927dd007a4311fc95889b63b9c43">pcout</a>;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span> </div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a1db224832f4906c74d0e5ada7fa1593b">   82</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a1db224832f4906c74d0e5ada7fa1593b">d_restartFilesPath</a>;</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a65465da82cf13144754cd988d9b6b3dd">   83</a></span>    <span class="keyword">const</span> <span class="keywordtype">int</span>   <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a65465da82cf13144754cd988d9b6b3dd">d_verbosity</a>;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a8331a505be25200d83804a4e4773959a">   85</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                     <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a8331a505be25200d83804a4e4773959a">d_restartFlag</a>;</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#aa2b9f2e415d422c97b528b4fe8b8d407">   86</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                     <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#aa2b9f2e415d422c97b528b4fe8b8d407">d_numberGlobalCharges</a>;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#aef240d4e530efd2ef2188db40ef3e5d2">   87</a></span>    <span class="keywordtype">double</span>                           <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#aef240d4e530efd2ef2188db40ef3e5d2">d_TimeStep</a>;</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#aac93e51c2356ab94634386760c46aef2">   88</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                     <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#aac93e51c2356ab94634386760c46aef2">d_TimeIndex</a>;</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#ad997d731747e9324ebf4d5a69f6d5cbe">   89</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                     <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#ad997d731747e9324ebf4d5a69f6d5cbe">d_numberofSteps</a>;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#af05abe909bc1560322e75d6c99c72b1e">   90</a></span>    <span class="keywordtype">double</span>                           <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#af05abe909bc1560322e75d6c99c72b1e">d_startingTemperature</a>;</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a6884926c0df4ca164710fffe8f589529">   91</a></span>    <span class="keywordtype">int</span>                              <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a6884926c0df4ca164710fffe8f589529">d_ThermostatTimeConstant</a>;</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a0169df1b43165aa42da43b06fa23c57d">   92</a></span>    std::string                      <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a0169df1b43165aa42da43b06fa23c57d">d_ThermostatType</a>;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a3f0340a036ac99035095bc36d8e41302">   93</a></span>    <span class="keywordtype">double</span>                           <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a3f0340a036ac99035095bc36d8e41302">d_MDstartWallTime</a>;</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#ab60987d5d3ad4394735b905b6b8e34ea">   94</a></span>    <span class="keywordtype">double</span>                           <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#ab60987d5d3ad4394735b905b6b8e34ea">d_MaxWallTime</a>;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a07ec8500d986d0851806ef7d969e687c">   95</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a07ec8500d986d0851806ef7d969e687c">d_atomFractionalunwrapped</a>;</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a8ed8e5904bab49712d3e674a2a5aa25e">   96</a></span>    std::vector&lt;double&gt;              <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a8ed8e5904bab49712d3e674a2a5aa25e">d_domainLength</a>;</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a37316e763f3c708d775a7432040c6575">   97</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a8ada6a69d199ad492f72448696d26c28">d_extrapDensity_tmin2</a>, <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a37316e763f3c708d775a7432040c6575">d_extrapDensity_tmin1</a>,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a8bde636796b49365cdc3a215ddfdb9c2">   98</a></span>      <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a8bde636796b49365cdc3a215ddfdb9c2">d_extrapDensity_t0</a>, <a class="code hl_variable" href="classdftfe_1_1molecular_dynamics_class.html#a657743da1abca53b39457e5143ea0262">d_extrapDensity_tp1</a>;</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment"></span> </div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * @brief mdNVE Performs a Ccanonical Ensemble MD calculation. The inital temperature is set by runMD().</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * Temperature is NOT_CONTROLLED. Controls the timeloop.</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment"></span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     * @param[in] atomMass Stores the mass of each Charge.</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     * @param[out] KineticEnergyVector Stores KineticEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     * @param[out] InternalEnergyVector Stores InternalEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     * @param[out] EntropicEnergyVector Stores PotentialEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     * @param[out] TotalEnergyVector Stores TotalEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * @param[out] displacements Stores the displacment of each Charge, updated</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     at each TimeStep</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * @param[out] velocity Stores the velocity of each Charge, updated at each</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     TimeStep</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * @param[out] force Stores the -ve of force on each charge, updated at each</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     TimeStep</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#aba514f7d8f632ae1870d1f5de6ec5386">  121</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#aba514f7d8f632ae1870d1f5de6ec5386">mdNVE</a>(std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KineticEnergyVector</a>,</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>          std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">InternalEnergyVector</a>,</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>          std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">EntropicEnergyVector</a>,</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>          std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">TotalEnergyVector</a>,</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>          std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">displacements</a>,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>          std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">velocity</a>,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>          std::vector&lt;double&gt; &amp;                      force,</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>          <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomMass</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment"></span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">    @brief mdNVTnosehoverchainsThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by runMD().</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">     * Thermostat type is NOSE_HOVER_CHAINS. Controls the timeloop.</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">     * @param[in] atomMass Stores the mass of each Charge.</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">     * @param[out] KineticEnergyVector Stores KineticEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     * @param[out] InternalEnergyVector Stores InternalEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     * @param[out] EntropicEnergyVector Stores PotentialEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     * @param[out] TotalEnergyVector Stores TotalEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">     * @param[out] displacements Stores the displacment of each Charge, updated</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">    at each TimeStep</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">     * @param[out] velocity Stores the velocity of each Charge, updated at each</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">    TimeStep</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">     * @param[out] force Stores the -ve of force on each charge, updated at each</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">    TimeStep</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a35109ee98ca2960c784b13f56fa27bad">  150</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a35109ee98ca2960c784b13f56fa27bad">mdNVTnosehoverchainsThermostat</a>(</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KineticEnergyVector</a>,</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">InternalEnergyVector</a>,</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">EntropicEnergyVector</a>,</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">TotalEnergyVector</a>,</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>      std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">displacements</a>,</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">velocity</a>,</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>      std::vector&lt;double&gt; &amp;                      force,</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomMass</a>);</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment"></span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment"></span> </div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">    @brief mdNVTrescaleThermostat Performs a Constant Kinetic Energy Ensemble MD calculation. The inital temperature is set by runMD().</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">     * Thermostat type is RESCALE. Controls the timeloop. At timestep which is</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">    multiple of Thermostat time constatn, the veloctites are rescaled *such that</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">    the temperature is set to inital temperature .</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     * @param[in] atomMass Stores the mass of each Charge.</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">     * @param[out] KineticEnergyVector Stores KineticEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">     * @param[out] InternalEnergyVector Stores InternalEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">     * @param[out] EntropicEnergyVector Stores PotentialEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">     * @param[out] TotalEnergyVector Stores TotalEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">     * @param[out] displacements Stores the displacment of each Charge, updated</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">    at each TimeStep</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">     * @param[out] velocity Stores the velocity of each Charge, updated at each</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">    TimeStep</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">     * @param[out] force Stores the -ve of force on each charge, updated at each</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">    TimeStep</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a8b7eafdd02eb5c99fc4674bcb9ed8c1d">  183</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a8b7eafdd02eb5c99fc4674bcb9ed8c1d">mdNVTrescaleThermostat</a>(</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KineticEnergyVector</a>,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">InternalEnergyVector</a>,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">EntropicEnergyVector</a>,</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">TotalEnergyVector</a>,</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>      std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">displacements</a>,</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>      std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">velocity</a>,</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>      std::vector&lt;double&gt; &amp;                      force,</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomMass</a>);</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span> </div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment"></span> </div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment"></span> </div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">    @brief mdNVTsvrThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by runMD().</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">     * Thermostat type is SVR. Controls the timeloop.</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment">     * @param[in] massAtoms Stores the mass of each Charge.     *</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">     * @param[out] KineticEnergyVector Stores KineticEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">     * @param[out] InternalEnergyVector Stores InternalEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">     * @param[out] EntropicEnergyVector Stores PotentialEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">     * @param[out] TotalEnergyVector Stores TotalEnergy at each TimeStep</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">     * @param[out] displacements Stores the displacment of each Charge, updated</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">    at each TimeStep</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">     * @param[out] velocity Stores the velocity of each Charge, updated at each</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">    TimeStep</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">     * @param[out] force Stores the -ve of force on each charge, updated at each</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">    TimeStep</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a4a9b377819e099986c44bf04c0d468a6">  212</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a4a9b377819e099986c44bf04c0d468a6">mdNVTsvrThermostat</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KineticEnergyVector</a>,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>                       std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">InternalEnergyVector</a>,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>                       std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">EntropicEnergyVector</a>,</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>                       std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">TotalEnergyVector</a>,</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>                       std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">displacements</a>,</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>                       std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">velocity</a>,</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>                       std::vector&lt;double&gt; &amp;                      force,</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>                       <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomMass</a>);</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span> </div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment"></span> </div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">    * @brief RescaleVelocities controls the velocity at timestep t. The scaling of</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">    * velocities depends on ratio of T at that timestep and inital Temperature.</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment"></span> </div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment"></span> </div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">     * @param[in] M Stores the mass of each Charge.</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">     * @param[in] Temperature  temperature at current Timestep</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment">     * @param[out] v Stores the velocity of each Charge, updated at each</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">   Timestep</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">     * @param[return] KE Kinetic Energy at current timestp in eV</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment"></span> </div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a9f064dae8f3c00a23ba58b69c88609cd">  239</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a9f064dae8f3c00a23ba58b69c88609cd">RescaleVelocities</a>(std::vector&lt;double&gt; &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">v</a>,</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>                      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>,</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>                      <span class="keywordtype">double</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Temperature</a>);</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span> </div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment"></span> </div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment"></span> </div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">    * @brief NoseHoverChains controls the velocity at timestep t. The temperature is contolled by</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span><span class="comment">        2 thermostats. Thermostat 1 contols the velocity of all Charges.</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="comment">    Thermostat 2 controls thermostat 1. Employs Extended Lagrangian approach.</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="comment"></span> </div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment"></span> </div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">     * @param[in] Q stores mass of each Thermostat</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">     * @param[in] Temperature  temperature of previous timestep</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">     * @param[out] v Stores the velocity of each Charge, updated at each</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">    TimeStep</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">     * @param[out] v_e Stores the thermostat velocity</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment">     * @param[out] e Stores the position of each thermosat</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#ada336d8717658e87d6b7436443b9b252">  260</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#ada336d8717658e87d6b7436443b9b252">NoseHoverChains</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">v</a>,</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>                    std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">v_e</a>,</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>                    std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">e</a>,</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>                    std::vector&lt;double&gt;  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Q</a>,</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>                    <span class="keywordtype">double</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KE</a>,</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>                    <span class="keywordtype">double</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Temperature</a>);</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment"></span> </div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment"></span> </div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">    * @brief</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment"></span> </div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment">     * @param[in] KEref Target value of Kinetic Enegy from Temperature</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">     * @param[out] v Stores the velocity of each Charge, updated at each</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment">    TimeStep</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">     * @param[out] KE rescaled Kinetic Energy from svr thermostat</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a252129e528db8582e34c17d0213bde86">  280</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a252129e528db8582e34c17d0213bde86">svr</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">v</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KE</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KEref</a>);</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span> </div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span> </div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment"></span> </div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment"></span> </div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment">    * @brief velocityVerlet</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span><span class="comment"></span> </div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span><span class="comment"></span> </div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span><span class="comment">     * @param[in] atomMass Stores the mass of each Charge.</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment"></span> </div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">     * @param[return] KE Kinetic Energy at current timestp in eV</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">     * @param[out] forceonAtoms Updated -ve forces on each charge.</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span><span class="comment">     * @param[out] r Updated displacement</span></div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment">     * @param[out] v Updated velocity of each atom</span></div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a055c38d818be180209967c1f3ac74050">  301</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a055c38d818be180209967c1f3ac74050">velocityVerlet</a>(std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">v</a>,</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>                   std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>,</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>                   <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomMass</a>,</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span>                   std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">forceOnAtoms</a>);</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span> </div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span> </div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment"></span> </div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span><span class="comment">    * @brief  writeRestartFile: Writing files at each timestep to mdRestart</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment"></span> </div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment">     * @param[in] velocity Velocity updated from restart</span></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment">     * @param[in] force Force data at each timeStep</span></div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment">     * @param[in] PE  Free energy of system at current Timestep</span></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment">     * @param[in] KE  Kinetic ENergy of nuclei at current Timestep</span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span><span class="comment">     * @param[in] TE  temperature at current Timestep</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment">     * @param[in] time Current TimeStep</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span> </div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a5190cef17b529388a3f78d103c1725c3">  322</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a5190cef17b529388a3f78d103c1725c3">writeRestartFile</a>(<span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">disp</a>,</div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>                     <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">velocity</a>,</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>                     <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                      force,</div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>                     <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KineticEnergyVector</a>,</div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>                     <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">InternalEnergyVector</a>,</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span>                     <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">TotalEnergyVector</a>,</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span>                     <span class="keywordtype">int</span>                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">time</a>);</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment"></span> </div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span><span class="comment"></span> </div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment">* @brief  InitialiseFromRestartFile : Initialise atomcordinates, velocity and force at restart</span></div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment"></span> </div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment"> * @param[out] disp Displacements of previous timestep from restart</span></div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span><span class="comment"> * @param[out] velocity Velocity updated from restart</span></div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment"> * @param[out] force Force updated from dft-&gt;Solve</span></div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment"> * @param[out] PE  Free energy of system at current Timestep</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment"> * @param[out] KE  Kinetic ENergy of nuclei at current Timestep</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span><span class="comment"> * @param[out] TE  temperature at current Timestep</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span><span class="comment"></span> </div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a3be147b30d8a5074ca15595b9653034c">  347</a></span>      <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a3be147b30d8a5074ca15595b9653034c">InitialiseFromRestartFile</a>(std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">disp</a>,</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span>                                std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">velocity</a>,</div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span>                                std::vector&lt;double&gt; &amp;force,</div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span>                                std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KE</a>,</div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span>                                std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IE</a>,</div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span>                                std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">TE</a>);</div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span><span class="comment"></span> </div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span><span class="comment"></span> </div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span><span class="comment">* @brief  NoseHoverExtendedLagrangian Writes the NHC parameters at each timeStep</span></div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span><span class="comment"></span> </div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span><span class="comment"> * @param[in] thermovelocity Velocity of each, updated at each TimeStep</span></div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span><span class="comment"> * @param[in] thermoposition Position of each thermostat , updated at each</span></div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span><span class="comment">      TimeStep</span></div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span><span class="comment"> * @param[in] thermomass Stores the mass of each thermostat.</span></div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span><span class="comment"> * @param[in] time Current TimeStep</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#ab55628281f9424ac22d9bc8d66934d2b">  367</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#ab55628281f9424ac22d9bc8d66934d2b">writeRestartNHCfile</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">v_e</a>,</div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span>                        <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">e</a>,</div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span>                        <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Q</a>,</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span>                        <span class="keyword">const</span> <span class="keywordtype">int</span>                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">time</a>);</div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span><span class="comment"></span> </div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span><span class="comment"></span> </div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span><span class="comment">* @brief  InitialiseFromRestartNHCFile: Reads the NHC parameters during restart</span></div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span><span class="comment"></span> </div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span><span class="comment"> * @param[out] thermovelocity Velocity of each, updated at each TimeStep</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span><span class="comment"> * @param[out] thermoposition Position of each thermostat , updated at each</span></div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span><span class="comment">                TimeStep</span></div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span><span class="comment"> * @param[out] thermomass Stores the mass of each thermostat.</span></div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a2fafc367a2bb14a75265111de3827d0a">  385</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a2fafc367a2bb14a75265111de3827d0a">InitialiseFromRestartNHCFile</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">v_e</a>,</div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span>                                 std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">e</a>,</div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span>                                 std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Q</a>);</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span><span class="comment"></span> </div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span><span class="comment"></span> </div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span><span class="comment">* @brief  writeTotalDisplacementFile: Updates Displacement.chk and appends TotalDisplacement.chk</span></div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span><span class="comment"></span> </div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span><span class="comment"> * @param[in] r Displacemnt of each atom, updated at each TimeStep</span></div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span><span class="comment"> * @param[in] time  each TimeStep</span></div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span><span class="comment"></span> </div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span><span class="comment"> *</span></div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span><span class="comment"> */</span></div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a0b01a063127c2986f9eea12b6ce707d0">  401</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a0b01a063127c2986f9eea12b6ce707d0">writeTotalDisplacementFile</a>(</div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span>      <span class="keyword">const</span> std::vector&lt;dealii::Tensor&lt;1, 3, double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>,</div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span>      <span class="keywordtype">int</span>                                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">time</a>);</div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span><span class="comment"></span> </div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span><span class="comment"></span> </div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span><span class="comment">    * @brief  NoseHoverExtendedLagrangian: Computes the Nose-Hover Hamiltonian when using NHC thermostat</span></div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span><span class="comment"></span> </div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span><span class="comment">     * @param[in] thermovelocity Velocity of each, updated at each TimeStep</span></div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span><span class="comment">     * @param[in] thermoposition Position of each thermostat , updated at each</span></div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span><span class="comment">    TimeStep</span></div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span><span class="comment">     * @param[in] thermomass Stores the mass of each thermostat.</span></div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span><span class="comment">     * @param[in] PE  Free energy of system at current Timestep</span></div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span><span class="comment">     * @param[in] KE  Kinetic ENergy of nuclei at current Timestep</span></div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span><span class="comment">     * @param[in] Temperature  temperature at current Timestep</span></div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span><span class="comment">     * @return Hnose Nose Hamiltonian at each timestep</span></div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span> </div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a8c5b0138a53a601f7e7e9c8998c7668d">  424</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a8c5b0138a53a601f7e7e9c8998c7668d">NoseHoverExtendedLagrangian</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">thermovelocity</a>,</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span>                                <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">thermoposition</a>,</div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span>                                <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">thermomass</a>,</div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>                                <span class="keywordtype">double</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">PE</a>,</div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span>                                <span class="keywordtype">double</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">KE</a>,</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>                                <span class="keywordtype">double</span>                     T);<span class="comment"></span></div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span><span class="comment">     * @brief  checkRestart: Identifies the folder containing the restart file, sets the path of coordinates file and restursn the starting timestep    *</span></div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span><span class="comment">     * @return StartingTimeStep the timestep to restart the MD from.</span></div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#af45d01df8cecc83bc29edd04cc1cba98">  438</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#af45d01df8cecc83bc29edd04cc1cba98">checkRestart</a>(std::string &amp;coordinatesFile,</div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span>                 std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">domainVectorsFile</a>,</div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span>                 <span class="keywordtype">bool</span> &amp;       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scfRestart</a>);</div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span><span class="comment"></span> </div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span><span class="comment">     * @brief  DensityExtrapolation Identifies the folder containing the restart file, sets the path of coordinates file and restursn the starting timestep    *</span></div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno">  447</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a2dfec9cd88235861d9fed750220355b9">  450</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a2dfec9cd88235861d9fed750220355b9">DensityExtrapolation</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">TimeStep</a>);</div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span><span class="comment"></span> </div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span><span class="comment">     * @brief  DensityExtrapolation calculates the t+dt density as a second order extrapolation of density from t, t-dt and t-2dt</span></div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a01734279e03fbe1e269b7abf3137ad0a">  461</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a01734279e03fbe1e269b7abf3137ad0a">DensitySplitExtrapolation</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">TimeStep</a>);</div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span> </div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span><span class="comment"></span> </div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span><span class="comment">     * @brief  set() initalises all the private datamembers of mdclass object from the parameters declared by user.</span></div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno">  468</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno"><a class="line" href="classdftfe_1_1molecular_dynamics_class.html#a5d9444743904b5a324352e68de6c98b4">  472</a></span>    <a class="code hl_function" href="classdftfe_1_1molecular_dynamics_class.html#a5d9444743904b5a324352e68de6c98b4">set</a>();</div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>  };</div>
+</div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html"><div class="ttname"><a href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></div><div class="ttdoc">abstract base class for dft</div><div class="ttdef"><b>Definition</b> dftBase.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html">dftfe::molecularDynamicsClass</a></div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:33</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a0169df1b43165aa42da43b06fa23c57d"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a0169df1b43165aa42da43b06fa23c57d">dftfe::molecularDynamicsClass::d_ThermostatType</a></div><div class="ttdeci">std::string d_ThermostatType</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:92</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a01734279e03fbe1e269b7abf3137ad0a"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a01734279e03fbe1e269b7abf3137ad0a">dftfe::molecularDynamicsClass::DensitySplitExtrapolation</a></div><div class="ttdeci">void DensitySplitExtrapolation(int TimeStep)</div><div class="ttdoc">DensityExtrapolation calculates the t+dt density as a second order extrapolation of density from t,...</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a055c38d818be180209967c1f3ac74050"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a055c38d818be180209967c1f3ac74050">dftfe::molecularDynamicsClass::velocityVerlet</a></div><div class="ttdeci">double velocityVerlet(std::vector&lt; double &gt; &amp;v, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;r, const std::vector&lt; double &gt; &amp;atomMass, std::vector&lt; double &gt; &amp;forceOnAtoms)</div><div class="ttdoc">velocityVerlet</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a07ec8500d986d0851806ef7d969e687c"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a07ec8500d986d0851806ef7d969e687c">dftfe::molecularDynamicsClass::d_atomFractionalunwrapped</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_atomFractionalunwrapped</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:95</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a0b01a063127c2986f9eea12b6ce707d0"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a0b01a063127c2986f9eea12b6ce707d0">dftfe::molecularDynamicsClass::writeTotalDisplacementFile</a></div><div class="ttdeci">void writeTotalDisplacementFile(const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;r, int time)</div><div class="ttdoc">writeTotalDisplacementFile: Updates Displacement.chk and appends TotalDisplacement....</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a0ef6927dd007a4311fc95889b63b9c43"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a0ef6927dd007a4311fc95889b63b9c43">dftfe::molecularDynamicsClass::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:80</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a1c23e8b7304d4dbc98f37dcea62b0524"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a1c23e8b7304d4dbc98f37dcea62b0524">dftfe::molecularDynamicsClass::d_this_mpi_process</a></div><div class="ttdeci">const unsigned int d_this_mpi_process</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:77</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a1db224832f4906c74d0e5ada7fa1593b"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a1db224832f4906c74d0e5ada7fa1593b">dftfe::molecularDynamicsClass::d_restartFilesPath</a></div><div class="ttdeci">std::string d_restartFilesPath</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:82</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a252129e528db8582e34c17d0213bde86"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a252129e528db8582e34c17d0213bde86">dftfe::molecularDynamicsClass::svr</a></div><div class="ttdeci">double svr(std::vector&lt; double &gt; &amp;v, double KE, double KEref)</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a2dfec9cd88235861d9fed750220355b9"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a2dfec9cd88235861d9fed750220355b9">dftfe::molecularDynamicsClass::DensityExtrapolation</a></div><div class="ttdeci">void DensityExtrapolation(int TimeStep)</div><div class="ttdoc">DensityExtrapolation Identifies the folder containing the restart file, sets the path of coordinates ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a2fafc367a2bb14a75265111de3827d0a"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a2fafc367a2bb14a75265111de3827d0a">dftfe::molecularDynamicsClass::InitialiseFromRestartNHCFile</a></div><div class="ttdeci">void InitialiseFromRestartNHCFile(std::vector&lt; double &gt; &amp;v_e, std::vector&lt; double &gt; &amp;e, std::vector&lt; double &gt; &amp;Q)</div><div class="ttdoc">InitialiseFromRestartNHCFile: Reads the NHC parameters during restart.</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a33dacfa4869efa446126f7ebfcbfee52"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a33dacfa4869efa446126f7ebfcbfee52">dftfe::molecularDynamicsClass::d_dftPtr</a></div><div class="ttdeci">dftBase * d_dftPtr</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:73</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a35109ee98ca2960c784b13f56fa27bad"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a35109ee98ca2960c784b13f56fa27bad">dftfe::molecularDynamicsClass::mdNVTnosehoverchainsThermostat</a></div><div class="ttdeci">int mdNVTnosehoverchainsThermostat(std::vector&lt; double &gt; &amp;KineticEnergyVector, std::vector&lt; double &gt; &amp;InternalEnergyVector, std::vector&lt; double &gt; &amp;EntropicEnergyVector, std::vector&lt; double &gt; &amp;TotalEnergyVector, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;displacements, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;atomMass)</div><div class="ttdoc">mdNVTnosehoverchainsThermostat Performs a Canonical Ensemble MD calculation. The inital temperature i...</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a37316e763f3c708d775a7432040c6575"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a37316e763f3c708d775a7432040c6575">dftfe::molecularDynamicsClass::d_extrapDensity_tmin1</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_extrapDensity_tmin1</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:97</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a3be147b30d8a5074ca15595b9653034c"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a3be147b30d8a5074ca15595b9653034c">dftfe::molecularDynamicsClass::InitialiseFromRestartFile</a></div><div class="ttdeci">void InitialiseFromRestartFile(std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;disp, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, std::vector&lt; double &gt; &amp;KE, std::vector&lt; double &gt; &amp;IE, std::vector&lt; double &gt; &amp;TE)</div><div class="ttdoc">InitialiseFromRestartFile : Initialise atomcordinates, velocity and force at restart.</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a3f0340a036ac99035095bc36d8e41302"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a3f0340a036ac99035095bc36d8e41302">dftfe::molecularDynamicsClass::d_MDstartWallTime</a></div><div class="ttdeci">double d_MDstartWallTime</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:93</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a4a9b377819e099986c44bf04c0d468a6"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a4a9b377819e099986c44bf04c0d468a6">dftfe::molecularDynamicsClass::mdNVTsvrThermostat</a></div><div class="ttdeci">int mdNVTsvrThermostat(std::vector&lt; double &gt; &amp;KineticEnergyVector, std::vector&lt; double &gt; &amp;InternalEnergyVector, std::vector&lt; double &gt; &amp;EntropicEnergyVector, std::vector&lt; double &gt; &amp;TotalEnergyVector, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;displacements, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;atomMass)</div><div class="ttdoc">mdNVTsvrThermostat Performs a Canonical Ensemble MD calculation. The inital temperature is set by run...</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a5190cef17b529388a3f78d103c1725c3"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a5190cef17b529388a3f78d103c1725c3">dftfe::molecularDynamicsClass::writeRestartFile</a></div><div class="ttdeci">void writeRestartFile(const std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;disp, const std::vector&lt; double &gt; &amp;velocity, const std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;KineticEnergyVector, const std::vector&lt; double &gt; &amp;InternalEnergyVector, const std::vector&lt; double &gt; &amp;TotalEnergyVector, int time)</div><div class="ttdoc">writeRestartFile: Writing files at each timestep to mdRestart</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a5a71f8f4417fc8220e809bfdee2e92c1"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a5a71f8f4417fc8220e809bfdee2e92c1">dftfe::molecularDynamicsClass::kB</a></div><div class="ttdeci">const double kB</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:54</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a5d9444743904b5a324352e68de6c98b4"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a5d9444743904b5a324352e68de6c98b4">dftfe::molecularDynamicsClass::set</a></div><div class="ttdeci">void set()</div><div class="ttdoc">set() initalises all the private datamembers of mdclass object from the parameters declared by user.</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a65465da82cf13144754cd988d9b6b3dd"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a65465da82cf13144754cd988d9b6b3dd">dftfe::molecularDynamicsClass::d_verbosity</a></div><div class="ttdeci">const int d_verbosity</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:83</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a657743da1abca53b39457e5143ea0262"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a657743da1abca53b39457e5143ea0262">dftfe::molecularDynamicsClass::d_extrapDensity_tp1</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_extrapDensity_tp1</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:98</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a6884926c0df4ca164710fffe8f589529"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a6884926c0df4ca164710fffe8f589529">dftfe::molecularDynamicsClass::d_ThermostatTimeConstant</a></div><div class="ttdeci">int d_ThermostatTimeConstant</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:91</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a8331a505be25200d83804a4e4773959a"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a8331a505be25200d83804a4e4773959a">dftfe::molecularDynamicsClass::d_restartFlag</a></div><div class="ttdeci">unsigned int d_restartFlag</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a8ada6a69d199ad492f72448696d26c28"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a8ada6a69d199ad492f72448696d26c28">dftfe::molecularDynamicsClass::d_extrapDensity_tmin2</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_extrapDensity_tmin2</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:97</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a8b7eafdd02eb5c99fc4674bcb9ed8c1d"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a8b7eafdd02eb5c99fc4674bcb9ed8c1d">dftfe::molecularDynamicsClass::mdNVTrescaleThermostat</a></div><div class="ttdeci">int mdNVTrescaleThermostat(std::vector&lt; double &gt; &amp;KineticEnergyVector, std::vector&lt; double &gt; &amp;InternalEnergyVector, std::vector&lt; double &gt; &amp;EntropicEnergyVector, std::vector&lt; double &gt; &amp;TotalEnergyVector, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;displacements, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;atomMass)</div><div class="ttdoc">mdNVTrescaleThermostat Performs a Constant Kinetic Energy Ensemble MD calculation....</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a8bde636796b49365cdc3a215ddfdb9c2"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a8bde636796b49365cdc3a215ddfdb9c2">dftfe::molecularDynamicsClass::d_extrapDensity_t0</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_extrapDensity_t0</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:98</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a8c5b0138a53a601f7e7e9c8998c7668d"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a8c5b0138a53a601f7e7e9c8998c7668d">dftfe::molecularDynamicsClass::NoseHoverExtendedLagrangian</a></div><div class="ttdeci">double NoseHoverExtendedLagrangian(const std::vector&lt; double &gt; &amp;thermovelocity, const std::vector&lt; double &gt; &amp;thermoposition, const std::vector&lt; double &gt; &amp;thermomass, double PE, double KE, double T)</div><div class="ttdoc">NoseHoverExtendedLagrangian: Computes the Nose-Hover Hamiltonian when using NHC thermostat.</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a8ed8e5904bab49712d3e674a2a5aa25e"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a8ed8e5904bab49712d3e674a2a5aa25e">dftfe::molecularDynamicsClass::d_domainLength</a></div><div class="ttdeci">std::vector&lt; double &gt; d_domainLength</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:96</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a9329c04b16c9e50a77afe8004e099e7c"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a9329c04b16c9e50a77afe8004e099e7c">dftfe::molecularDynamicsClass::AngTobohr</a></div><div class="ttdeci">const double AngTobohr</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:53</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a93a0ec34bbda52f3ffe712d9e0f3bb07"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a93a0ec34bbda52f3ffe712d9e0f3bb07">dftfe::molecularDynamicsClass::d_dftfeWrapper</a></div><div class="ttdeci">std::unique_ptr&lt; dftfeWrapper &gt; d_dftfeWrapper</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:72</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_a9f064dae8f3c00a23ba58b69c88609cd"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#a9f064dae8f3c00a23ba58b69c88609cd">dftfe::molecularDynamicsClass::RescaleVelocities</a></div><div class="ttdeci">double RescaleVelocities(std::vector&lt; double &gt; &amp;v, const std::vector&lt; double &gt; &amp;M, double Temperature)</div><div class="ttdoc">RescaleVelocities controls the velocity at timestep t. The scaling of velocities depends on ratio of ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_aa2b9f2e415d422c97b528b4fe8b8d407"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#aa2b9f2e415d422c97b528b4fe8b8d407">dftfe::molecularDynamicsClass::d_numberGlobalCharges</a></div><div class="ttdeci">unsigned int d_numberGlobalCharges</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:86</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#aa4ff0cbe5e3e00d1b3284d9fbdf3a5b5">dftfe::molecularDynamicsClass::haToeV</a></div><div class="ttdeci">const double haToeV</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:51</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_aac93e51c2356ab94634386760c46aef2"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#aac93e51c2356ab94634386760c46aef2">dftfe::molecularDynamicsClass::d_TimeIndex</a></div><div class="ttdeci">unsigned int d_TimeIndex</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:88</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_ab55628281f9424ac22d9bc8d66934d2b"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#ab55628281f9424ac22d9bc8d66934d2b">dftfe::molecularDynamicsClass::writeRestartNHCfile</a></div><div class="ttdeci">void writeRestartNHCfile(const std::vector&lt; double &gt; &amp;v_e, const std::vector&lt; double &gt; &amp;e, const std::vector&lt; double &gt; &amp;Q, const int time)</div><div class="ttdoc">NoseHoverExtendedLagrangian Writes the NHC parameters at each timeStep.</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_ab60987d5d3ad4394735b905b6b8e34ea"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#ab60987d5d3ad4394735b905b6b8e34ea">dftfe::molecularDynamicsClass::d_MaxWallTime</a></div><div class="ttdeci">double d_MaxWallTime</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:94</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_aba514f7d8f632ae1870d1f5de6ec5386"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#aba514f7d8f632ae1870d1f5de6ec5386">dftfe::molecularDynamicsClass::mdNVE</a></div><div class="ttdeci">int mdNVE(std::vector&lt; double &gt; &amp;KineticEnergyVector, std::vector&lt; double &gt; &amp;InternalEnergyVector, std::vector&lt; double &gt; &amp;EntropicEnergyVector, std::vector&lt; double &gt; &amp;TotalEnergyVector, std::vector&lt; dealii::Tensor&lt; 1, 3, double &gt; &gt; &amp;displacements, std::vector&lt; double &gt; &amp;velocity, std::vector&lt; double &gt; &amp;force, const std::vector&lt; double &gt; &amp;atomMass)</div><div class="ttdoc">mdNVE Performs a Ccanonical Ensemble MD calculation. The inital temperature is set by runMD()....</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_abc558788de8d87fb53ce7f0912e7ad35"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#abc558788de8d87fb53ce7f0912e7ad35">dftfe::molecularDynamicsClass::bohrToAng</a></div><div class="ttdeci">const double bohrToAng</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:52</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_accaf2f7c9ba1ee6c5155a8dd3088533c"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#accaf2f7c9ba1ee6c5155a8dd3088533c">dftfe::molecularDynamicsClass::molecularDynamicsClass</a></div><div class="ttdeci">molecularDynamicsClass(const std::string parameter_file, const std::string restartFilesPath, const MPI_Comm &amp;mpi_comm_parent, const bool restart, const int verbosity, const bool useDevice)</div><div class="ttdoc">molecularDynamicsClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsC...</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_ad2bcabef3672789d19b111c08394693e"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#ad2bcabef3672789d19b111c08394693e">dftfe::molecularDynamicsClass::d_startingTimeStep</a></div><div class="ttdeci">int d_startingTimeStep</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:56</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_ad50b54b4bc6f8afc490783ca7e92ad44"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#ad50b54b4bc6f8afc490783ca7e92ad44">dftfe::molecularDynamicsClass::runMD</a></div><div class="ttdeci">int runMD()</div><div class="ttdoc">runMD: Assign atom mass to charge. Create vectors for displacement, velocity, force....</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_ad997d731747e9324ebf4d5a69f6d5cbe"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#ad997d731747e9324ebf4d5a69f6d5cbe">dftfe::molecularDynamicsClass::d_numberofSteps</a></div><div class="ttdeci">unsigned int d_numberofSteps</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:89</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_ada336d8717658e87d6b7436443b9b252"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#ada336d8717658e87d6b7436443b9b252">dftfe::molecularDynamicsClass::NoseHoverChains</a></div><div class="ttdeci">void NoseHoverChains(std::vector&lt; double &gt; &amp;v, std::vector&lt; double &gt; &amp;v_e, std::vector&lt; double &gt; &amp;e, std::vector&lt; double &gt; Q, double KE, double Temperature)</div><div class="ttdoc">NoseHoverChains controls the velocity at timestep t. The temperature is contolled by 2 thermostats....</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_ae6facb80fc18889cada2d2f0b548527d"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#ae6facb80fc18889cada2d2f0b548527d">dftfe::molecularDynamicsClass::haPerBohrToeVPerAng</a></div><div class="ttdeci">const double haPerBohrToeVPerAng</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:50</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_aef240d4e530efd2ef2188db40ef3e5d2"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#aef240d4e530efd2ef2188db40ef3e5d2">dftfe::molecularDynamicsClass::d_TimeStep</a></div><div class="ttdeci">double d_TimeStep</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:87</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_af05abe909bc1560322e75d6c99c72b1e"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#af05abe909bc1560322e75d6c99c72b1e">dftfe::molecularDynamicsClass::d_startingTemperature</a></div><div class="ttdeci">double d_startingTemperature</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:90</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_af45d01df8cecc83bc29edd04cc1cba98"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#af45d01df8cecc83bc29edd04cc1cba98">dftfe::molecularDynamicsClass::checkRestart</a></div><div class="ttdeci">int checkRestart(std::string &amp;coordinatesFile, std::string &amp;domainVectorsFile, bool &amp;scfRestart)</div><div class="ttdoc">checkRestart: Identifies the folder containing the restart file, sets the path of coordinates file an...</div></div>
+<div class="ttc" id="aclassdftfe_1_1molecular_dynamics_class_html_af811ba25df12b4ee5d78f60740fac47f"><div class="ttname"><a href="classdftfe_1_1molecular_dynamics_class.html#af811ba25df12b4ee5d78f60740fac47f">dftfe::molecularDynamicsClass::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> molecularDynamicsClass.h:76</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="adft_base_8h_html"><div class="ttname"><a href="dft_base_8h.html">dftBase.h</a></div></div>
+<div class="ttc" id="adftfe_wrapper_8h_html"><div class="ttname"><a href="dftfe_wrapper_8h.html">dftfeWrapper.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device" id="r_namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html">AtomicCenteredNonLocalOperatorKernelsDevice</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1basis" id="r_namespacedftfe_1_1basis"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis.html">basis</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1data_types" id="r_namespacedftfe_1_1data_types"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1data_types.html">dataTypes</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1dft_utils" id="r_namespacedftfe_1_1dft_utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1dft_utils.html">dftUtils</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1dft_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains repeatedly used functions in the KSDFT calculations. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1eshelby_tensor" id="r_namespacedftfe_1_1eshelby_tensor"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor.html">eshelbyTensor</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1eshelby_tensor"><td class="mdescLeft">&#160;</td><td class="mdescRight">The functions in this namespace contain the expressions for the various terms of the configurational force (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) for both periodic (see Eq. 38) and non-periodic (see Eqs. 28-29) case. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1eshelby_tensor_s_p" id="r_namespacedftfe_1_1eshelby_tensor_s_p"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1eshelby_tensor_s_p.html">eshelbyTensorSP</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1eshelby_tensor_s_p"><td class="mdescLeft">&#160;</td><td class="mdescRight">The functions in this namespace contain the expressions for the various terms of the configurational force (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) for both periodic and non-periodic case. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1force" id="r_namespacedftfe_1_1force"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1force.html">force</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1_l_a_p_a_c_k_support" id="r_namespacedftfe_1_1_l_a_p_a_c_k_support"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html">LAPACKSupport</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1linear_algebra" id="r_namespacedftfe_1_1linear_algebra"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra.html">linearAlgebra</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1linear_algebra_operations" id="r_namespacedftfe_1_1linear_algebra_operations"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations.html">linearAlgebraOperations</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1linear_algebra_operations"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains linear algebra functions used in the implementation of an eigen solver. <br /></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:namespacedftfe_1_1pseudo_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag <br /></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:namespacedftfe_1_1vector_tools"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains generic utils functions related to custom partitioned flattened dealii vector. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_atom_pseudo_wavefunctions.html">AtomPseudoWavefunctions</a></td></tr>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_b_f_g_s_non_linear_solver.html">BFGSNonLinearSolver</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Class implementing a modified BFGS optimization scheme.  <a href="classdftfe_1_1_b_f_g_s_non_linear_solver.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1cg_p_r_p_non_linear_solver.html">cgPRPNonLinearSolver</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver.  <a href="classdftfe_1_1cg_p_r_p_non_linear_solver.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html">chebyshevOrthogonalizedSubspaceIterationSolver</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver.  <a href="classdftfe_1_1chebyshev_orthogonalized_subspace_iteration_solver.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dealii_linear_solver.html">dealiiLinearSolver</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">dealii linear solver class wrapper  <a href="classdftfe_1_1dealii_linear_solver.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dft_base.html">dftBase</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">abstract base class for dft  <a href="classdftfe_1_1dft_base.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dft_class.html">dftClass</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">This class is the primary interface location of all other parts of the DFT-FE code for all steps involved in obtaining the Kohn-Sham DFT ground-state solution.  <a href="classdftfe_1_1dft_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dftfe_wrapper.html">dftfeWrapper</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">wrapper class for dftfe  <a href="classdftfe_1_1dftfe_wrapper.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1dispersion_correction.html">dispersionCorrection</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Calculates dispersion correction to energy, force and stress.  <a href="classdftfe_1_1dispersion_correction.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1eigen_solver_class.html">eigenSolverClass</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Base class for non-linear algebraic solver.  <a href="classdftfe_1_1eigen_solver_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1energy_calculator.html">energyCalculator</a></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1exc_density_base_class.html">excDensityBaseClass</a></td></tr>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1force_class.html">forceClass</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">computes configurational forces in KSDFT  <a href="classdftfe_1_1force_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1geometry_optimization_class.html">geometryOptimizationClass</a></td></tr>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1geo_opt_cell.html">geoOptCell</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">problem class for cell stress relaxation solver.  <a href="classdftfe_1_1geo_opt_cell.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1geo_opt_ion.html">geoOptIon</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">problem class for atomic force relaxation solver.  <a href="classdftfe_1_1geo_opt_ion.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1kerker_solver_problem.html">kerkerSolverProblem</a></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_kohn_sham_hamiltonian_operator.html">KohnShamHamiltonianOperator</a></td></tr>
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+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Class implementing LBFGS optimzation method.  <a href="classdftfe_1_1_l_b_f_g_s_non_linear_solver.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1linear_solver.html">linearSolver</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Abstract linear solver base class.  <a href="classdftfe_1_1linear_solver.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1mesh_movement_affine_transform.html">meshMovementAffineTransform</a></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1mesh_movement_class.html">meshMovementClass</a></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1mesh_movement_gaussian_class.html">meshMovementGaussianClass</a></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_mixing_scheme.html">MixingScheme</a></td></tr>
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+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1molecular_dynamics_class.html">molecularDynamicsClass</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Base class for non-linear algebraic solver.  <a href="classdftfe_1_1non_linear_solver.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Abstract class for solver functions.  <a href="classdftfe_1_1nonlinear_solver_problem.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">nudgedElasticBandClass</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1oncv_class.html">oncvClass</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Base class for building the DFT operator and the action of operator on a vector.  <a href="classdftfe_1_1operator_d_f_t_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">poissonSolverProblem</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. FEOrder template parameter is used in conjunction with FEOrderElectro to determine the order of the Gauss quadrature rule  <a href="classdftfe_1_1poisson_solver_problem.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_process_grid.html">ProcessGrid</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1run_parameters.html">runParameters</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Namespace which declares the input outer run parameters.  <a href="classdftfe_1_1run_parameters.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Scalapack wrapper adapted from dealii library and extended implementation to complex datatype.  <a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1symmetry_class.html">symmetryClass</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries  <a href="classdftfe_1_1symmetry_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1triangulation_manager.html">triangulationManager</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">This class generates and stores adaptive finite element meshes for the real-space dft problem.  <a href="classdftfe_1_1triangulation_manager.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. template parameter FEOrderElectro is the finite element polynomial order.  <a href="classdftfe_1_1vself_bins_manager.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="typedef-members" name="typedef-members"></a>
+Typedefs</h2></td></tr>
+<tr class="memitem:a6eb5a6a7b90fcfe5728075ad0ac84961" id="r_a6eb5a6a7b90fcfe5728075ad0ac84961"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elem_type</a> &gt; </td></tr>
+<tr class="memitem:a6eb5a6a7b90fcfe5728075ad0ac84961"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a></td></tr>
+<tr class="separator:a6eb5a6a7b90fcfe5728075ad0ac84961"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:abf19fe9839b2896078b0f9991efa69a4" id="r_abf19fe9839b2896078b0f9991efa69a4"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </td></tr>
+<tr class="memitem:abf19fe9839b2896078b0f9991efa69a4"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#abf19fe9839b2896078b0f9991efa69a4">distributedCPUMultiVec</a></td></tr>
+<tr class="separator:abf19fe9839b2896078b0f9991efa69a4"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a576159ff5163d650fdf5bc5e75d35597" id="r_a576159ff5163d650fdf5bc5e75d35597"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a576159ff5163d650fdf5bc5e75d35597">size_type</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td></tr>
+<tr class="separator:a576159ff5163d650fdf5bc5e75d35597"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6dc934cc55e22c1fb3da05a9a03352d8" id="r_a6dc934cc55e22c1fb3da05a9a03352d8"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6dc934cc55e22c1fb3da05a9a03352d8">global_size_type</a> = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td></tr>
+<tr class="separator:a6dc934cc55e22c1fb3da05a9a03352d8"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
+Enumerations</h2></td></tr>
+<tr class="memitem:a45fd2d39284f0103960f3dd8b7e6bb9f" id="r_a45fd2d39284f0103960f3dd8b7e6bb9f"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a45fd2d39284f0103960f3dd8b7e6bb9f">CouplingStructure</a> { <a class="el" href="#a45fd2d39284f0103960f3dd8b7e6bb9faa0e17e2709a0404ae3d7de03b8ea9093">diagonal</a>
+, <a class="el" href="#a45fd2d39284f0103960f3dd8b7e6bb9fa0eccef1fe0100f85b12e6eabe08eaff6">dense</a>
+, <a class="el" href="#a45fd2d39284f0103960f3dd8b7e6bb9fa47647a2acac5f8d4315bd358f9a7ea75">blockDiagonal</a>
+ }</td></tr>
+<tr class="memdesc:a45fd2d39284f0103960f3dd8b7e6bb9f"><td class="mdescLeft">&#160;</td><td class="mdescRight">Enum class that lists used in the non-local Operator.  <a href="#a45fd2d39284f0103960f3dd8b7e6bb9f">More...</a><br /></td></tr>
+<tr class="separator:a45fd2d39284f0103960f3dd8b7e6bb9f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a84a62c8946b5674c77a7d7d55de1be4b" id="r_a84a62c8946b5674c77a7d7d55de1be4b"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a84a62c8946b5674c77a7d7d55de1be4b">densityFamilyType</a> { <a class="el" href="#a84a62c8946b5674c77a7d7d55de1be4bad67a2b071440202a4daa9c2c8bd718c7">LDA</a>
+, <a class="el" href="#a84a62c8946b5674c77a7d7d55de1be4ba5d71fd547f20684c4f5463766c0f2b04">GGA</a>
+ }</td></tr>
+<tr class="separator:a84a62c8946b5674c77a7d7d55de1be4b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aca06a56192ad7c2be3b45fbddef239a7" id="r_aca06a56192ad7c2be3b45fbddef239a7"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aca06a56192ad7c2be3b45fbddef239a7">rhoDataAttributes</a> { <a class="el" href="#aca06a56192ad7c2be3b45fbddef239a7af09cc7ee3a9a93273f4b80601cafb00c">values</a>
+, <a class="el" href="#aca06a56192ad7c2be3b45fbddef239a7a3751137a69e981a5b124cc00959cb39d">sigmaGradValue</a>
+ }</td></tr>
+<tr class="separator:aca06a56192ad7c2be3b45fbddef239a7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1cf71a04b97ce9006b74b518c985238e" id="r_a1cf71a04b97ce9006b74b518c985238e"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1cf71a04b97ce9006b74b518c985238e">VeffOutputDataAttributes</a> { <a class="el" href="#a1cf71a04b97ce9006b74b518c985238ea7fa7b35baa55d216aa46c6862aa08d25">derEnergyWithDensity</a>
+, <a class="el" href="#a1cf71a04b97ce9006b74b518c985238eab0c327071aa3ac496cade6b801299895">derEnergyWithSigmaGradDensity</a>
+ }</td></tr>
+<tr class="separator:a1cf71a04b97ce9006b74b518c985238e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a4fa68bb7b2c5cb5edbe73ced50300475" id="r_a4fa68bb7b2c5cb5edbe73ced50300475"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a4fa68bb7b2c5cb5edbe73ced50300475">fxcOutputDataAttributes</a> { <a class="el" href="#a4fa68bb7b2c5cb5edbe73ced50300475a6d74ee91791d12a6d1aec6e6d09d1188">der2EnergyWithDensity</a>
+, <a class="el" href="#a4fa68bb7b2c5cb5edbe73ced50300475ae904f928241e314eb0dad7989f79d367">der2EnergyWithDensitySigma</a>
+, <a class="el" href="#a4fa68bb7b2c5cb5edbe73ced50300475ac3dc879502e28bc2e08c9c8c4915970d">der2EnergyWithSigma</a>
+ }</td></tr>
+<tr class="separator:a4fa68bb7b2c5cb5edbe73ced50300475"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a954ce72efb7db01d751b54db20ccf00d" id="r_a954ce72efb7db01d751b54db20ccf00d"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a954ce72efb7db01d751b54db20ccf00d">excDensityPositivityCheckTypes</a> { <a class="el" href="#a954ce72efb7db01d751b54db20ccf00da6bf6e695293507a237fe65e10a4ba2e8">NO_CHECK</a>
+, <a class="el" href="#a954ce72efb7db01d751b54db20ccf00da3148d0720d4e71e66555af7d5c53dafa">EXCEPTION_POSITIVE</a>
+, <a class="el" href="#a954ce72efb7db01d751b54db20ccf00da42e202f66aeadd5ca1dbce7bb91b417f">MAKE_POSITIVE</a>
+ }</td></tr>
+<tr class="separator:a954ce72efb7db01d751b54db20ccf00d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aec9f58557c36d1bd23430bc23568c800" id="r_aec9f58557c36d1bd23430bc23568c800"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aec9f58557c36d1bd23430bc23568c800">wavefunctionFamilyType</a> { <a class="el" href="#aec9f58557c36d1bd23430bc23568c800ab50339a10e1de285ac99d4c3990b8693">NONE</a>
+, <a class="el" href="#aec9f58557c36d1bd23430bc23568c800aa78ddbc9f811a897f116a3d8a324a3a1">SCALED_FOCK</a>
+, <a class="el" href="#aec9f58557c36d1bd23430bc23568c800a499b1eab54c72369d29e962da3c6e59c">HUBBARD</a>
+ }</td></tr>
+<tr class="separator:aec9f58557c36d1bd23430bc23568c800"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a55e98bd838d76f5c67d7d7bc1cccee84" id="r_a55e98bd838d76f5c67d7d7bc1cccee84"><td class="memItemLeft" align="right" valign="top">enum class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a55e98bd838d76f5c67d7d7bc1cccee84">mixingVariable</a> { <a class="el" href="#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>
+, <a class="el" href="#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">gradRho</a>
+, <a class="el" href="#a55e98bd838d76f5c67d7d7bc1cccee84a28a2a8c254011401c195a2b09542c18b">magZ</a>
+, <a class="el" href="#a55e98bd838d76f5c67d7d7bc1cccee84a44c91dc9989fbf97d16850c0584296ac">gradMagZ</a>
+ }</td></tr>
+<tr class="memdesc:a55e98bd838d76f5c67d7d7bc1cccee84"><td class="mdescLeft">&#160;</td><td class="mdescRight">Enum class that stores he list of variables that will can be used in the mixing scheme.  <a href="#a55e98bd838d76f5c67d7d7bc1cccee84">More...</a><br /></td></tr>
+<tr class="separator:a55e98bd838d76f5c67d7d7bc1cccee84"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a13fd02a4baac4d585d5b300bde905b89" id="r_a13fd02a4baac4d585d5b300bde905b89"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder&gt; </td></tr>
+<tr class="memitem:a13fd02a4baac4d585d5b300bde905b89"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a13fd02a4baac4d585d5b300bde905b89">C_num1DQuad</a> ()</td></tr>
+<tr class="memdesc:a13fd02a4baac4d585d5b300bde905b89"><td class="mdescLeft">&#160;</td><td class="mdescRight">1d quadrature rule order  <br /></td></tr>
+<tr class="separator:a13fd02a4baac4d585d5b300bde905b89"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a18bee64f59323bdde50df548fe343f2c" id="r_a18bee64f59323bdde50df548fe343f2c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a18bee64f59323bdde50df548fe343f2c">C_num1DQuadSmearedCharge</a> ()</td></tr>
+<tr class="memdesc:a18bee64f59323bdde50df548fe343f2c"><td class="mdescLeft">&#160;</td><td class="mdescRight">1d quad rule smeared nuclear charge  <br /></td></tr>
+<tr class="separator:a18bee64f59323bdde50df548fe343f2c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a96bc2959bb3156f527ac197a8c87ea7a" id="r_a96bc2959bb3156f527ac197a8c87ea7a"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a96bc2959bb3156f527ac197a8c87ea7a">C_numCopies1DQuadSmearedCharge</a> ()</td></tr>
+<tr class="memdesc:a96bc2959bb3156f527ac197a8c87ea7a"><td class="mdescLeft">&#160;</td><td class="mdescRight">number of copies 1d quad rule smeared nuclear charge  <br /></td></tr>
+<tr class="separator:a96bc2959bb3156f527ac197a8c87ea7a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2df356a3cb539b2e94ecd296c0ad0614" id="r_a2df356a3cb539b2e94ecd296c0ad0614"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2df356a3cb539b2e94ecd296c0ad0614">C_num1DQuadSmearedChargeHigh</a> ()</td></tr>
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<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>, std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseValuesHam</a>, std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rhoResponseValuesFermiEnergy</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interpoolcomm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
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+</table><table class="memberdecls">
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+Variables</h2></td></tr>
+<tr class="memitem:ac89889966e83c2758bce2b11e7dc6575" id="r_ac89889966e83c2758bce2b11e7dc6575"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ac89889966e83c2758bce2b11e7dc6575">C_kb</a> = 3.166811429<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">e</a>-06</td></tr>
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+<tr class="memitem:a46d16f7c8a45d4c11cd1ff6626047c39" id="r_a46d16f7c8a45d4c11cd1ff6626047c39"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a46d16f7c8a45d4c11cd1ff6626047c39">C_pi</a> = 3.14159265359</td></tr>
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+<h2 class="groupheader">Typedef Documentation</h2>
+<a id="abf19fe9839b2896078b0f9991efa69a4" name="abf19fe9839b2896078b0f9991efa69a4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abf19fe9839b2896078b0f9991efa69a4">&#9670;&#160;</a></span>distributedCPUMultiVec</h2>
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+<div class="memitem">
+<div class="memproto">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="#abf19fe9839b2896078b0f9991efa69a4">dftfe::distributedCPUMultiVec</a></td>
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+      </table>
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+</div><!-- fragment -->
+</div>
+</div>
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+<div class="memitem">
+<div class="memproto">
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">using</a> <a class="el" href="#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></td>
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+</div><div class="memdoc">
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+<div class="line">    dealii::LinearAlgebra::distributed::Vector&lt;elem_type,</div>
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+</div>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">strong</span></span>  </td>
+  </tr>
+</table>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">strong</span></span>  </td>
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+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">strong</span></span>  </td>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">strong</span></span>  </td>
+  </tr>
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+</div><div class="memdoc">
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+<span class="mlabels"><span class="mlabel">strong</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a1cf71a04b97ce9006b74b518c985238e">&#9670;&#160;</a></span>VeffOutputDataAttributes</h2>
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+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">strong</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<table class="fieldtable">
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+</table>
+
+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#aec9f58557c36d1bd23430bc23568c800">&#9670;&#160;</a></span>wavefunctionFamilyType</h2>
+
+<div class="memitem">
+<div class="memproto">
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+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">strong</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<table class="fieldtable">
+<tr><th colspan="2">Enumerator</th></tr><tr><td class="fieldname"><a id="aec9f58557c36d1bd23430bc23568c800ab50339a10e1de285ac99d4c3990b8693" name="aec9f58557c36d1bd23430bc23568c800ab50339a10e1de285ac99d4c3990b8693"></a>NONE&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="aec9f58557c36d1bd23430bc23568c800aa78ddbc9f811a897f116a3d8a324a3a1" name="aec9f58557c36d1bd23430bc23568c800aa78ddbc9f811a897f116a3d8a324a3a1"></a>SCALED_FOCK&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="aec9f58557c36d1bd23430bc23568c800a499b1eab54c72369d29e962da3c6e59c" name="aec9f58557c36d1bd23430bc23568c800a499b1eab54c72369d29e962da3c6e59c"></a>HUBBARD&#160;</td><td class="fielddoc"></td></tr>
+</table>
+
+</div>
+</div>
+<h2 class="groupheader">Function Documentation</h2>
+<a id="a13fd02a4baac4d585d5b300bde905b89" name="a13fd02a4baac4d585d5b300bde905b89"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a13fd02a4baac4d585d5b300bde905b89">&#9670;&#160;</a></span>C_num1DQuad()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_num1DQuad </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>1d quadrature rule order </p>
+
+</div>
+</div>
+<a id="af693a6d78be136c07aa0c6c3f0c25857" name="af693a6d78be136c07aa0c6c3f0c25857"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af693a6d78be136c07aa0c6c3f0c25857">&#9670;&#160;</a></span>C_num1DQuadLPSP()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_num1DQuadLPSP </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>1d quadrature rule order for local part of pseudopotential </p>
+
+</div>
+</div>
+<a id="a73e2b419210f295d4c10c14bf6423dd5" name="a73e2b419210f295d4c10c14bf6423dd5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a73e2b419210f295d4c10c14bf6423dd5">&#9670;&#160;</a></span>C_num1DQuadNLPSP()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_num1DQuadNLPSP </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>1d quadrature rule order for non-local part of pseudopotential </p>
+
+</div>
+</div>
+<a id="a18bee64f59323bdde50df548fe343f2c" name="a18bee64f59323bdde50df548fe343f2c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a18bee64f59323bdde50df548fe343f2c">&#9670;&#160;</a></span>C_num1DQuadSmearedCharge()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_num1DQuadSmearedCharge </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>1d quad rule smeared nuclear charge </p>
+
+</div>
+</div>
+<a id="a2df356a3cb539b2e94ecd296c0ad0614" name="a2df356a3cb539b2e94ecd296c0ad0614"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2df356a3cb539b2e94ecd296c0ad0614">&#9670;&#160;</a></span>C_num1DQuadSmearedChargeHigh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_num1DQuadSmearedChargeHigh </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>1d quad rule smeared nuclear charge if a very coarse FE mesh is used (e.g. softer pseudopotentials) </p>
+
+</div>
+</div>
+<a id="a2c811742344823fdee164771e83c7e43" name="a2c811742344823fdee164771e83c7e43"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2c811742344823fdee164771e83c7e43">&#9670;&#160;</a></span>C_num1DQuadSmearedChargeStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_num1DQuadSmearedChargeStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>1d quad rule smeared nuclear charge if cell stress calculation is on </p>
+
+</div>
+</div>
+<a id="ade137f80833458700db8be2681468570" name="ade137f80833458700db8be2681468570"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ade137f80833458700db8be2681468570">&#9670;&#160;</a></span>C_numCopies1DQuadLPSP()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_numCopies1DQuadLPSP </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>number of copies 1d quad rule local PSP </p>
+
+</div>
+</div>
+<a id="a7c7b12a9d172ba6c66e1918f2211bbaf" name="a7c7b12a9d172ba6c66e1918f2211bbaf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c7b12a9d172ba6c66e1918f2211bbaf">&#9670;&#160;</a></span>C_numCopies1DQuadNLPSP()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_numCopies1DQuadNLPSP </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>number of copies 1d quad rule non-local PSP </p>
+
+</div>
+</div>
+<a id="a96bc2959bb3156f527ac197a8c87ea7a" name="a96bc2959bb3156f527ac197a8c87ea7a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a96bc2959bb3156f527ac197a8c87ea7a">&#9670;&#160;</a></span>C_numCopies1DQuadSmearedCharge()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_numCopies1DQuadSmearedCharge </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>number of copies 1d quad rule smeared nuclear charge </p>
+
+</div>
+</div>
+<a id="a8fccd69337c40ea6362df163ae76a044" name="a8fccd69337c40ea6362df163ae76a044"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8fccd69337c40ea6362df163ae76a044">&#9670;&#160;</a></span>C_numCopies1DQuadSmearedChargeHigh()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_numCopies1DQuadSmearedChargeHigh </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>number of copies 1d quad rule smeared nuclear charge if a very coarse FE mesh is used (e.g. softer pseudpotentials) </p>
+
+</div>
+</div>
+<a id="a257dbf1bba01657662104f4f96bfc25e" name="a257dbf1bba01657662104f4f96bfc25e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a257dbf1bba01657662104f4f96bfc25e">&#9670;&#160;</a></span>C_numCopies1DQuadSmearedChargeStress()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_numCopies1DQuadSmearedChargeStress </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>number of copies 1d quad rule smeared nuclear charge if cell stress calculation is on </p>
+
+</div>
+</div>
+<a id="a99864c153f664843edc7a27b70ac61f7" name="a99864c153f664843edc7a27b70ac61f7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a99864c153f664843edc7a27b70ac61f7">&#9670;&#160;</a></span>C_rhoNodalPolyOrder()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrder, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> FEOrderElectro&gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constexpr</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::C_rhoNodalPolyOrder </td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">constexpr</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+<p>rho nodal polynomial order </p>
+
+</div>
+</div>
+<a id="a122fdeeeb461620a39514f6290974842" name="a122fdeeeb461620a39514f6290974842"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a122fdeeeb461620a39514f6290974842">&#9670;&#160;</a></span>Cblacs_barrier()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cblacs_barrier </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>This routines holds up execution of all processes within the indicated scope until they have all called the routine. </p>
+
+</div>
+</div>
+<a id="af5be78ddd85c3714b11426a499022b76" name="af5be78ddd85c3714b11426a499022b76"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af5be78ddd85c3714b11426a499022b76">&#9670;&#160;</a></span>Cblacs_exit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cblacs_exit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>error_code</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Free all BLACS contexts and releases all allocated memory. </p>
+
+</div>
+</div>
+<a id="a6534b08c9b44db85ee4de8af83ae12c6" name="a6534b08c9b44db85ee4de8af83ae12c6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6534b08c9b44db85ee4de8af83ae12c6">&#9670;&#160;</a></span>Cblacs_get()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cblacs_get </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>icontxt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>what</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>val</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Return internal BLACS value in <code>val</code> based on the input <code>what</code> and <code>icontxt</code>. The most common use is in retrieving a default system context (<code>what</code> = 0, <code>icontxt</code> is ignored) to be used in BLACS_GRIDINIT or BLACS_GRIDMAP.</p>
+<p><a href="https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbget.htm">https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbget.htm</a> </p>
+
+</div>
+</div>
+<a id="ac84a2cf440974178b487348e7cb647f9" name="ac84a2cf440974178b487348e7cb647f9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac84a2cf440974178b487348e7cb647f9">&#9670;&#160;</a></span>Cblacs_gridexit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cblacs_gridexit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Release a BLACS context. </p>
+
+</div>
+</div>
+<a id="ad80e8232a1fc7714ba24f0abf8b2e6e4" name="ad80e8232a1fc7714ba24f0abf8b2e6e4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad80e8232a1fc7714ba24f0abf8b2e6e4">&#9670;&#160;</a></span>Cblacs_gridinfo()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cblacs_gridinfo </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>grid_height</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>grid_width</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>grid_row</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>grid_col</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Return the process row and column index.</p>
+<p><a href="https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbinfo.htm">https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbinfo.htm</a> </p>
+
+</div>
+</div>
+<a id="a8291e8e1a7605bb83408f110e6c0b847" name="a8291e8e1a7605bb83408f110e6c0b847"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8291e8e1a7605bb83408f110e6c0b847">&#9670;&#160;</a></span>Cblacs_gridinit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cblacs_gridinit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>order</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>grid_height</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>grid_width</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Map the processes sequentially in row-major or column-major order into the process grid. Input arguments must be the same on every process.</p>
+<p>On return, <code>context</code> is the integer handle to the BLACS context, whereas on entry it is a system context to be used in creating the BLACS context.</p>
+<p><a href="https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbint.htm">https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbint.htm</a> </p>
+
+</div>
+</div>
+<a id="a9096c8d6eac258020bec18cd92dee80f" name="a9096c8d6eac258020bec18cd92dee80f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9096c8d6eac258020bec18cd92dee80f">&#9670;&#160;</a></span>Cblacs_pcoord()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cblacs_pcoord </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>ictxt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>pnum</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>prow</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>pcol</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Given the system process number, return the row and column coordinates in the BLACS' process grid. </p>
+
+</div>
+</div>
+<a id="acf540037d656215dc022bf05e5255f73" name="acf540037d656215dc022bf05e5255f73"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acf540037d656215dc022bf05e5255f73">&#9670;&#160;</a></span>Cblacs_pinfo()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cblacs_pinfo </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>rank</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nprocs</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Determine how many processes are available and the current process rank.</p>
+<p><a href="https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbpnf.htm">https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbpnf.htm</a> </p>
+
+</div>
+</div>
+<a id="a9c433c9c02a7293856090940a621c103" name="a9c433c9c02a7293856090940a621c103"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9c433c9c02a7293856090940a621c103">&#9670;&#160;</a></span>Cdgerv2d()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cdgerv2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>rsrc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>csrc</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Receives a message from a process @prsrc, <code>csrc</code> into a general rectangular matrix.</p>
+<p><a href="https://software.intel.com/en-us/mkl-developer-reference-c-gerv2d">https://software.intel.com/en-us/mkl-developer-reference-c-gerv2d</a> </p>
+
+</div>
+</div>
+<a id="a8d23816d4e244802afbe4c0f0540e105" name="a8d23816d4e244802afbe4c0f0540e105"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8d23816d4e244802afbe4c0f0540e105">&#9670;&#160;</a></span>Cdgesd2d()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cdgesd2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>rdest</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cdest</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Sends the general rectangular matrix A to the destination process <code>rdest</code> <code>cdest</code> in the process grid.</p>
+<p><a href="https://software.intel.com/en-us/mkl-developer-reference-c-2018-beta-gesd2d">https://software.intel.com/en-us/mkl-developer-reference-c-2018-beta-gesd2d</a> </p>
+
+</div>
+</div>
+<a id="a98a1ccbf0216f537b9de25a185d1558e" name="a98a1ccbf0216f537b9de25a185d1558e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a98a1ccbf0216f537b9de25a185d1558e">&#9670;&#160;</a></span>Cgerv2d() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cgerv2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>rsrc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>csrc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6bf86fc7fe8ae20e11a768bd7c332ada" name="a6bf86fc7fe8ae20e11a768bd7c332ada"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6bf86fc7fe8ae20e11a768bd7c332ada">&#9670;&#160;</a></span>Cgerv2d() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cgerv2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>rsrc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>csrc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a04e4d97f239e0b9956f4845bee81977e" name="a04e4d97f239e0b9956f4845bee81977e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a04e4d97f239e0b9956f4845bee81977e">&#9670;&#160;</a></span>Cgerv2d() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cgerv2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae8fc4c48a94e2448534ca8b76a52790a" name="ae8fc4c48a94e2448534ca8b76a52790a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae8fc4c48a94e2448534ca8b76a52790a">&#9670;&#160;</a></span>Cgesd2d() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cgesd2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>rdest</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cdest</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa2e0cbd48e31b670d39a253eecff8866" name="aa2e0cbd48e31b670d39a253eecff8866"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa2e0cbd48e31b670d39a253eecff8866">&#9670;&#160;</a></span>Cgesd2d() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cgesd2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>rdest</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cdest</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af61adbd56f59e8e2edc437eb48e9b9b8" name="af61adbd56f59e8e2edc437eb48e9b9b8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af61adbd56f59e8e2edc437eb48e9b9b8">&#9670;&#160;</a></span>Cgesd2d() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Cgesd2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afc3b2b8e94afc34a6303794cec0129b4" name="afc3b2b8e94afc34a6303794cec0129b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afc3b2b8e94afc34a6303794cec0129b4">&#9670;&#160;</a></span>computeRhoFirstOrderResponse()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::computeRhoFirstOrderResponse </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>XPrime</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalNumWaveFunctions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>densityMatDerFermiEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>BLASWrapperPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>matrixFreeDofhandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoResponseValuesHam</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rhoResponseValuesFermiEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interpoolcomm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a50de40abd5bf9905f6d9107dfa02f291" name="a50de40abd5bf9905f6d9107dfa02f291"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a50de40abd5bf9905f6d9107dfa02f291">&#9670;&#160;</a></span>computeRhoFromPSI()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::computeRhoFromPSI </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>XFrac</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalNumWaveFunctions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>Nfr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergyUp</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergyDown</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>BLASWrapperPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>matrixFreeDofhandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>quadratureIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kPointWeights</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>densityValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradDensityValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isEvaluateGradRho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interpoolcomm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>spectrumSplit</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ada3763aeaa732c641870f3c46a64968b" name="ada3763aeaa732c641870f3c46a64968b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ada3763aeaa732c641870f3c46a64968b">&#9670;&#160;</a></span>computeRhoGradRhoFromInterpolatedValues()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::computeRhoGradRhoFromInterpolatedValues </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>BLASWrapperPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>vecRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>partialOccupVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *</td>          <td class="paramname"><span class="paramname"><em>wfcQuadPointData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *</td>          <td class="paramname"><span class="paramname"><em>gradWfcQuadPointData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>rhoCellsWfcContributions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>gradRhoCellsWfcContributions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>rho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>gradRho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isEvaluateGradRho</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3a890cb7cabff57e0f089b301d38aacc" name="a3a890cb7cabff57e0f089b301d38aacc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3a890cb7cabff57e0f089b301d38aacc">&#9670;&#160;</a></span>computeRhoResponseFromInterpolatedValues()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::computeRhoResponseFromInterpolatedValues </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>BLASWrapperPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>cellRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>vecRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>onesVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>partialOccupPrimeVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *</td>          <td class="paramname"><span class="paramname"><em>wfcQuadPointData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *</td>          <td class="paramname"><span class="paramname"><em>wfcPrimeQuadPointData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>rhoResponseHamCellsWfcContributions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>rhoResponseFermiEnergyCellsWfcContributions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>rhoResponseHam</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>rhoResponseFermiEnergy</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2dc58bb0b7f30e064c2fa44117c7d623" name="a2dc58bb0b7f30e064c2fa44117c7d623"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2dc58bb0b7f30e064c2fa44117c7d623">&#9670;&#160;</a></span>Csgerv2d()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Csgerv2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>rsrc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>csrc</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a60f9d5cb0924f7a150d178001cb4e58b" name="a60f9d5cb0924f7a150d178001cb4e58b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a60f9d5cb0924f7a150d178001cb4e58b">&#9670;&#160;</a></span>Csgesd2d()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::Csgesd2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>context</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>rdest</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>cdest</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a35a97131f618f7447b8d8177e89b515e" name="a35a97131f618f7447b8d8177e89b515e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a35a97131f618f7447b8d8177e89b515e">&#9670;&#160;</a></span>Csys2blacs_handle()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::Csys2blacs_handle </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a></td>          <td class="paramname"><span class="paramname"><em>comm</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Get BLACS context from MPI <code>comm</code>. </p>
+
+</div>
+</div>
+<a id="af106f0c84c4a7b69fc89bf9602d59c13" name="af106f0c84c4a7b69fc89bf9602d59c13"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af106f0c84c4a7b69fc89bf9602d59c13">&#9670;&#160;</a></span>descinit_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::descinit_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>mb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>irsrc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>icsrc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ictxt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lld</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Initialize the descriptor vector with the 8 input arguments </p>
+
+</div>
+</div>
+<a id="ac4070a1a5dc2bc96914c31be13b98037" name="ac4070a1a5dc2bc96914c31be13b98037"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac4070a1a5dc2bc96914c31be13b98037">&#9670;&#160;</a></span>iceil_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::iceil_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>i1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>i2</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Return the ceiling of the division of two integers.</p>
+<p><a href="http://www.netlib.org/scalapack/explore-html/df/d07/iceil_8f_source.html">http://www.netlib.org/scalapack/explore-html/df/d07/iceil_8f_source.html</a> </p>
+
+</div>
+</div>
+<a id="aed3afb027370255ff9fb964eca4ec4ce" name="aed3afb027370255ff9fb964eca4ec4ce"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aed3afb027370255ff9fb964eca4ec4ce">&#9670;&#160;</a></span>ilcm_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::ilcm_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>M</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute the Least Common Multiple (LCM) of two positive integers <code>M</code> and <code>N</code>. In fact the routine Compute the greatest common divisor (GCD) and use the fact that M*N = GCD*LCM.</p>
+<p><a href="http://www.netlib.org/scalapack/explore-html/d0/d9b/ilcm_8f_source.html">http://www.netlib.org/scalapack/explore-html/d0/d9b/ilcm_8f_source.html</a> </p>
+
+</div>
+</div>
+<a id="ac42ff14b5f31ba507af7c3c2480a3089" name="ac42ff14b5f31ba507af7c3c2480a3089"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac42ff14b5f31ba507af7c3c2480a3089">&#9670;&#160;</a></span>indxg2p_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::indxg2p_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>glob</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iproc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>isproc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nprocs</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute the process coordinate which possesses the entry of a distributed matrix specified by a global index </p>
+
+</div>
+</div>
+<a id="a92144825dfcfd18241d585a3d3ca6e50" name="a92144825dfcfd18241d585a3d3ca6e50"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a92144825dfcfd18241d585a3d3ca6e50">&#9670;&#160;</a></span>indxl2g_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::indxl2g_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>indxloc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iproc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>isrcproc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nprocs</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute the global index of a distributed matrix entry pointed to by the local index <code>indxloc</code> of the process indicated by <code>iproc</code>.</p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">indxloc</td><td>The local index of the distributed matrix entry. </td></tr>
+    <tr><td class="paramname">nb</td><td>Block size, size of the blocks the distributed matrix is split into. </td></tr>
+    <tr><td class="paramname">iproc</td><td>The coordinate of the process whose local array row or column is to be determined </td></tr>
+    <tr><td class="paramname">isrcproc</td><td>The coordinate of the process that possesses the first row/column of the distributed matrix </td></tr>
+    <tr><td class="paramname">nprocs</td><td>The total number processes over which the distributed matrix is distributed </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a5a9de5077c14618313dfa884a65c59db" name="a5a9de5077c14618313dfa884a65c59db"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5a9de5077c14618313dfa884a65c59db">&#9670;&#160;</a></span>lworkFromWork() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::lworkFromWork </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>work</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2bf7d4cacec598f188429ed1518475fb" name="a2bf7d4cacec598f188429ed1518475fb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2bf7d4cacec598f188429ed1518475fb">&#9670;&#160;</a></span>lworkFromWork() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::lworkFromWork </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>work</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a402d4494c85423bbdf6676a14ed42562" name="a402d4494c85423bbdf6676a14ed42562"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a402d4494c85423bbdf6676a14ed42562">&#9670;&#160;</a></span>lworkFromWork() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::lworkFromWork </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>work</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab4551d8b31f0faf036189b071760a55e" name="ab4551d8b31f0faf036189b071760a55e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab4551d8b31f0faf036189b071760a55e">&#9670;&#160;</a></span>numroc_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::numroc_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iproc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>isproc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nprocs</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute how many rows and columns each process owns (NUMber of Rows Or Columns).</p>
+<p><a href="https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dnumy.htm">https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dnumy.htm</a> </p>
+
+</div>
+</div>
+<a id="a221815568916358c46a411f2eaf8a622" name="a221815568916358c46a411f2eaf8a622"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a221815568916358c46a411f2eaf8a622">&#9670;&#160;</a></span>pdgeadd_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdgeadd_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="adaa498bcbb07c15a2d5be67a678b63a0" name="adaa498bcbb07c15a2d5be67a678b63a0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adaa498bcbb07c15a2d5be67a678b63a0">&#9670;&#160;</a></span>pdgels_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdgels_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>trans</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nrhs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afcd4617f3c829f0e97e950caf20324af" name="afcd4617f3c829f0e97e950caf20324af"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afcd4617f3c829f0e97e950caf20324af">&#9670;&#160;</a></span>pdgemm_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdgemm_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Perform one of the matrix-matrix operations:  </p><p class="formulaDsp">
+<picture><source srcset="form_27_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaDsp" alt="\begin{align*}
+\mathrm{sub}(C) &amp;\dealcoloneq \alpha
+op(\mathrm{sub}(A))op(\mathrm{sub}(B))
+                           + \beta \mathrm{sub}(C), \\
+\mathrm{sub}(C) &amp;\dealcoloneq \alpha
+op(\mathrm{sub}(A))op(\mathrm{sub}(B))
+                           + beta sub(C),
+\end{align*}" src="form_27.png"/></picture>
+</p>
+<p> where $\mathrm{sub}(C)$ denotes C(IC:IC+M-1,JC:JC+N-1), and, $op(X)$ is one of $op(X) = X$ or $op(X) = X^T$. </p>
+
+</div>
+</div>
+<a id="ab6a7b32848fa87d641a74bac65272d2b" name="ab6a7b32848fa87d641a74bac65272d2b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab6a7b32848fa87d641a74bac65272d2b">&#9670;&#160;</a></span>pdgemr2d_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdgemr2d_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ictxt</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Copies the content of a general rectangular distributed matrix <code>A</code> to another distributed matrix <code>B</code> It is not required that the matrices A and B have the same process grid or block size, e.g. copying a matrix from a one-dimensional to a two-dimensional process grid <code>ictxt</code> is a context which is at least a union of all processes in context A and B </p>
+
+</div>
+</div>
+<a id="a24d2ddff1d3f167c76d65b35a5e5b6b8" name="a24d2ddff1d3f167c76d65b35a5e5b6b8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a24d2ddff1d3f167c76d65b35a5e5b6b8">&#9670;&#160;</a></span>pdgesv_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdgesv_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nrhs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute the solution to a real system of linear equations </p>
+
+</div>
+</div>
+<a id="a3828b64eb1e8fb649d3c25da1614e384" name="a3828b64eb1e8fb649d3c25da1614e384"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3828b64eb1e8fb649d3c25da1614e384">&#9670;&#160;</a></span>pdgesvd_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdgesvd_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>S</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>U</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ju</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VT</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ivt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2fc8e14dce993b4584b79ac2c3c3b71f" name="a2fc8e14dce993b4584b79ac2c3c3b71f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2fc8e14dce993b4584b79ac2c3c3b71f">&#9670;&#160;</a></span>pdgetrf_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdgetrf_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Computes an LU factorization of a general distributed matrix sub( A ) using partial pivoting with row interchanges.</p>
+<p><a href="http://www.netlib.org/scalapack/explore-html/df/dfe/pdgetrf_8f_source.html">http://www.netlib.org/scalapack/explore-html/df/dfe/pdgetrf_8f_source.html</a> <a href="https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lgetrf.htm">https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lgetrf.htm</a> </p>
+
+</div>
+</div>
+<a id="a002f688ca93979940594131a843fdfd4" name="a002f688ca93979940594131a843fdfd4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a002f688ca93979940594131a843fdfd4">&#9670;&#160;</a></span>pdgetri_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdgetri_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>PDGETRI computes the inverse of a distributed matrix using the LU factorization computed by PDGETRF. This method inverts U and then computes the inverse of sub( A ) = A(IA:IA+N-1,JA:JA+N-1) denoted InvA by solving the system InvA*L = inv(U) for InvA.</p>
+<p><a href="http://www.netlib.org/scalapack/explore-html/d3/df3/pdgetri_8f_source.html">http://www.netlib.org/scalapack/explore-html/d3/df3/pdgetri_8f_source.html</a> <a href="https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lgetri.htm">https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lgetri.htm</a> </p>
+
+</div>
+</div>
+<a id="af38708a1d214262c1cee343f229abb50" name="af38708a1d214262c1cee343f229abb50"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af38708a1d214262c1cee343f229abb50">&#9670;&#160;</a></span>pdlacpy_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdlacpy_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Copy all or a part of a distributed matrix A to another distributed matrix B. No communication is performed, pdlacpy performs a local copy $\mathrm{sub}(A) \dealcoloneq \mathrm{sub}(B)$, where $\mathrm{sub}(A)$ denotes $A(ia:ia+m-1, ja:ja+n-1)$ and $\mathrm{sub}(B)$ denotes $B(ib:ib+m-1, jb:jb+n-1)$. </p>
+
+</div>
+</div>
+<a id="abe6d16eb94b0fae6f7a1d1451c14fc92" name="abe6d16eb94b0fae6f7a1d1451c14fc92"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe6d16eb94b0fae6f7a1d1451c14fc92">&#9670;&#160;</a></span>pdlamch_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::pdlamch_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ictxt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>cmach</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>helper routines determining machine precision </p>
+
+</div>
+</div>
+<a id="a129935f715565db171f51520d37c82c4" name="a129935f715565db171f51520d37c82c4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a129935f715565db171f51520d37c82c4">&#9670;&#160;</a></span>pdlange_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::pdlange_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> *</td>          <td class="paramname"><span class="paramname"><em>norm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Return the value of the one norm, or the Frobenius norm, or the infinity norm, or the element of largest absolute value of a distributed matrix </p>
+
+</div>
+</div>
+<a id="ab5a9ea1c809dbc2b0b8b432a1b87e27f" name="ab5a9ea1c809dbc2b0b8b432a1b87e27f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab5a9ea1c809dbc2b0b8b432a1b87e27f">&#9670;&#160;</a></span>pdlansy_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::pdlansy_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>norm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Norm of a real symmetric matrix</p>
+<p><a href="http://www.netlib.org/scalapack/explore-html/dd/d12/pdlansy_8f_source.html">http://www.netlib.org/scalapack/explore-html/dd/d12/pdlansy_8f_source.html</a> <a href="https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_pdlansy.htm#pdlansy">https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_pdlansy.htm#pdlansy</a> </p>
+
+</div>
+</div>
+<a id="a8bf82b760bdb3444929c5af5d27dd6ac" name="a8bf82b760bdb3444929c5af5d27dd6ac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8bf82b760bdb3444929c5af5d27dd6ac">&#9670;&#160;</a></span>pdpocon_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdpocon_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>ANORM</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>RCOND</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>WORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LIWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Estimate the reciprocal of the condition number (in the l1-norm) of a real symmetric positive definite distributed matrix using the Cholesky factorization.</p>
+<p><a href="https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpocon.htm#lpocon">https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpocon.htm#lpocon</a> <a href="http://www.netlib.org/scalapack/explore-html/d4/df7/pdpocon_8f.html">http://www.netlib.org/scalapack/explore-html/d4/df7/pdpocon_8f.html</a> <a href="https://software.intel.com/en-us/mkl-developer-reference-fortran-pocon">https://software.intel.com/en-us/mkl-developer-reference-fortran-pocon</a> </p>
+
+</div>
+</div>
+<a id="ae253dc496641780227d5acaab9c8c0ce" name="ae253dc496641780227d5acaab9c8c0ce"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae253dc496641780227d5acaab9c8c0ce">&#9670;&#160;</a></span>pdpotrf_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdpotrf_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute the Cholesky factorization of an N-by-N real symmetric positive definite distributed matrix sub( A ) denoting A(IA:IA+N-1, JA:JA+N-1).</p>
+<p><a href="http://www.netlib.org/scalapack/explore-html/d5/d9e/pdpotrf_8f_source.html">http://www.netlib.org/scalapack/explore-html/d5/d9e/pdpotrf_8f_source.html</a> <a href="https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpotrf.htm">https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpotrf.htm</a> </p>
+
+</div>
+</div>
+<a id="a52e4e94cb6d6249b0f172d6154da1511" name="a52e4e94cb6d6249b0f172d6154da1511"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a52e4e94cb6d6249b0f172d6154da1511">&#9670;&#160;</a></span>pdpotri_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdpotri_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute the inverse of a real symmetric positive definite distributed matrix sub( A ) = A(IA:IA+N-1,JA:JA+N-1) using the Cholesky factorization sub( A ) = U**T*U or L*L**T computed by PDPOTRF.</p>
+<p><a href="http://www.netlib.org/scalapack/explore-html/d2/d44/pdpotri_8f_source.html">http://www.netlib.org/scalapack/explore-html/d2/d44/pdpotri_8f_source.html</a> <a href="https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpotri.htm">https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpotri.htm</a> <a href="https://software.intel.com/en-us/mkl-developer-reference-c-p-potri">https://software.intel.com/en-us/mkl-developer-reference-c-p-potri</a> </p>
+
+</div>
+</div>
+<a id="aa7486105b406d173f93a86a6cf1eca74" name="aa7486105b406d173f93a86a6cf1eca74"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa7486105b406d173f93a86a6cf1eca74">&#9670;&#160;</a></span>pdsyev_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdsyev_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute all eigenvalues and, optionally, eigenvectors of a real symmetric matrix A by calling the recommended sequence of ScaLAPACK routines. In its present form, the routine assumes a homogeneous system and makes no checks for consistency of the eigenvalues or eigenvectors across the different processes. Because of this, it is possible that a heterogeneous system may return incorrect results without any error messages.</p>
+<p><a href="http://www.netlib.org/scalapack/explore-html/d0/d1a/pdsyev_8f.html">http://www.netlib.org/scalapack/explore-html/d0/d1a/pdsyev_8f.html</a> <a href="https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lsyev.htm#lsyev">https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lsyev.htm#lsyev</a> </p>
+
+</div>
+</div>
+<a id="abe69a61918297c8a21e31f773208c864" name="abe69a61918297c8a21e31f773208c864"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe69a61918297c8a21e31f773208c864">&#9670;&#160;</a></span>pdsyevr_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdsyevr_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>psyevr computes selected eigenvalues and, optionally, eigenvectors of a real symmetric matrix A using a parallel implementation of the MRR algorithm. Eigenvalues/vectors can be selected by specifying a range of values or a range of indices for the desired eigenvalues. </p>
+
+</div>
+</div>
+<a id="a10d901b8632df151002719691be7cc6c" name="a10d901b8632df151002719691be7cc6c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a10d901b8632df151002719691be7cc6c">&#9670;&#160;</a></span>pdsyevx_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdsyevx_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>il</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>abstol</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>orfac</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ifail</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iclustr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>gap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>psyevx computes selected eigenvalues and, optionally, eigenvectors of a real symmetric matrix A. Eigenvalues/vectors can be selected by specifying a range of values or a range of indices for the desired eigenvalues. </p>
+
+</div>
+</div>
+<a id="a03f4d6b17504d2d3a551f5d24ecc7f42" name="a03f4d6b17504d2d3a551f5d24ecc7f42"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a03f4d6b17504d2d3a551f5d24ecc7f42">&#9670;&#160;</a></span>pdtran_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdtran_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Routine to transpose a matrix: C = beta C + alpha A^T </p>
+
+</div>
+</div>
+<a id="a7d5dca590290c8d280d24bec6dd2ab8a" name="a7d5dca590290c8d280d24bec6dd2ab8a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7d5dca590290c8d280d24bec6dd2ab8a">&#9670;&#160;</a></span>pdtrtri_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pdtrtri_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>DIAG</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>PDTRTRI computes the inverse of a upper or lower triangular distributed matrix sub( A ) = A(IA:IA+N-1,JA:JA+N-1).</p>
+<p><a href="http://www.netlib.org/scalapack/explore-html/d9/dc0/pdtrtri_8f_source.html">http://www.netlib.org/scalapack/explore-html/d9/dc0/pdtrtri_8f_source.html</a> <a href="https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpdtri.htm">https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpdtri.htm</a> <a href="https://software.intel.com/en-us/mkl-developer-reference-c-p-trtri">https://software.intel.com/en-us/mkl-developer-reference-c-p-trtri</a> </p>
+
+</div>
+</div>
+<a id="afdd26b38e3abc3ad89e430d2a53536a7" name="afdd26b38e3abc3ad89e430d2a53536a7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afdd26b38e3abc3ad89e430d2a53536a7">&#9670;&#160;</a></span>pgeadd() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgeadd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a91b91b634ef14b719abdcbef5eaaad96" name="a91b91b634ef14b719abdcbef5eaaad96"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a91b91b634ef14b719abdcbef5eaaad96">&#9670;&#160;</a></span>pgeadd() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgeadd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a84a7dd6cf4fd128ee1d34fb47058b7fe" name="a84a7dd6cf4fd128ee1d34fb47058b7fe"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a84a7dd6cf4fd128ee1d34fb47058b7fe">&#9670;&#160;</a></span>pgeadd() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgeadd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad39ada61604562f57251ff1e558715b2" name="ad39ada61604562f57251ff1e558715b2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad39ada61604562f57251ff1e558715b2">&#9670;&#160;</a></span>pgeadd() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgeadd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a112407716e799336e6b3ad50a5efdfc0" name="a112407716e799336e6b3ad50a5efdfc0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a112407716e799336e6b3ad50a5efdfc0">&#9670;&#160;</a></span>pgels() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgels </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aea79ff1e095a9afb70318d2735a38f2f" name="aea79ff1e095a9afb70318d2735a38f2f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aea79ff1e095a9afb70318d2735a38f2f">&#9670;&#160;</a></span>pgels() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgels </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>trans</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nrhs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2e5a1f4b7c53f2b2dafa96b49dc13eb8" name="a2e5a1f4b7c53f2b2dafa96b49dc13eb8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2e5a1f4b7c53f2b2dafa96b49dc13eb8">&#9670;&#160;</a></span>pgels() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgels </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>trans</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nrhs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8d336cef46adcf6849917899962d692d" name="a8d336cef46adcf6849917899962d692d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8d336cef46adcf6849917899962d692d">&#9670;&#160;</a></span>pgemm() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2c210836f55cb564535dad222ae661f7" name="a2c210836f55cb564535dad222ae661f7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2c210836f55cb564535dad222ae661f7">&#9670;&#160;</a></span>pgemm() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8f4f52028ff3bd8f536c29b24cf3f241" name="a8f4f52028ff3bd8f536c29b24cf3f241"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8f4f52028ff3bd8f536c29b24cf3f241">&#9670;&#160;</a></span>pgemm() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afc75a88042e8f1ee4c221ca9c4df1d41" name="afc75a88042e8f1ee4c221ca9c4df1d41"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afc75a88042e8f1ee4c221ca9c4df1d41">&#9670;&#160;</a></span>pgemm() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a272ad794eff91576c54c419065248b92" name="a272ad794eff91576c54c419065248b92"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a272ad794eff91576c54c419065248b92">&#9670;&#160;</a></span>pgemr2d() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgemr2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0d41de33f389e36adbde65ed72d17080" name="a0d41de33f389e36adbde65ed72d17080"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0d41de33f389e36adbde65ed72d17080">&#9670;&#160;</a></span>pgemr2d() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgemr2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ictxt</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a65e5019f3cc820c91a9e14557462eb24" name="a65e5019f3cc820c91a9e14557462eb24"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a65e5019f3cc820c91a9e14557462eb24">&#9670;&#160;</a></span>pgemr2d() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgemr2d </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ictxt</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aed108ac8e3143e165daa3283371cab92" name="aed108ac8e3143e165daa3283371cab92"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aed108ac8e3143e165daa3283371cab92">&#9670;&#160;</a></span>pgesv() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgesv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a43ed640aef24c39d75b50e56a9973306" name="a43ed640aef24c39d75b50e56a9973306"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a43ed640aef24c39d75b50e56a9973306">&#9670;&#160;</a></span>pgesv() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgesv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nrhs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af7b90ddff0648b33530802fe0e185940" name="af7b90ddff0648b33530802fe0e185940"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af7b90ddff0648b33530802fe0e185940">&#9670;&#160;</a></span>pgesv() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgesv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nrhs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a78a21f07e26ab56ae98447575766d710" name="a78a21f07e26ab56ae98447575766d710"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a78a21f07e26ab56ae98447575766d710">&#9670;&#160;</a></span>pgesvd() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgesvd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a702d07195b3c4de1fd2fb6edadd45f6b" name="a702d07195b3c4de1fd2fb6edadd45f6b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a702d07195b3c4de1fd2fb6edadd45f6b">&#9670;&#160;</a></span>pgesvd() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgesvd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>S</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>U</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ju</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VT</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ivt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ade8c7099b967d41bdd95dc4c2fc6084b" name="ade8c7099b967d41bdd95dc4c2fc6084b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ade8c7099b967d41bdd95dc4c2fc6084b">&#9670;&#160;</a></span>pgesvd() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgesvd </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>S</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>U</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ju</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VT</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ivt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0bfc1b810074011bfc368e0d5d4a6775" name="a0bfc1b810074011bfc368e0d5d4a6775"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0bfc1b810074011bfc368e0d5d4a6775">&#9670;&#160;</a></span>pgetrf() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgetrf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0b5c7ebe9617b7312adf84ae9d1e542a" name="a0b5c7ebe9617b7312adf84ae9d1e542a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0b5c7ebe9617b7312adf84ae9d1e542a">&#9670;&#160;</a></span>pgetrf() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgetrf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a15525b6afbf5973ebf1441f9889e3906" name="a15525b6afbf5973ebf1441f9889e3906"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a15525b6afbf5973ebf1441f9889e3906">&#9670;&#160;</a></span>pgetrf() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgetrf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a58920373808ba6a67aed71aa2b8d7296" name="a58920373808ba6a67aed71aa2b8d7296"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a58920373808ba6a67aed71aa2b8d7296">&#9670;&#160;</a></span>pgetrf() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgetrf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2a82c250c7cbedc80087765993a11c35" name="a2a82c250c7cbedc80087765993a11c35"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2a82c250c7cbedc80087765993a11c35">&#9670;&#160;</a></span>pgetri() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgetri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac8a67b3750253f78fc52ba35ae3f324a" name="ac8a67b3750253f78fc52ba35ae3f324a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac8a67b3750253f78fc52ba35ae3f324a">&#9670;&#160;</a></span>pgetri() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgetri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa8c6870c06ad57f04670dc1a2c79fb99" name="aa8c6870c06ad57f04670dc1a2c79fb99"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa8c6870c06ad57f04670dc1a2c79fb99">&#9670;&#160;</a></span>pgetri() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgetri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae27b54f2104e5e68e64a93a5debadd4d" name="ae27b54f2104e5e68e64a93a5debadd4d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae27b54f2104e5e68e64a93a5debadd4d">&#9670;&#160;</a></span>pgetri() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pgetri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae3cb1e0e295bca56859a16490440a325" name="ae3cb1e0e295bca56859a16490440a325"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae3cb1e0e295bca56859a16490440a325">&#9670;&#160;</a></span>placpy() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::placpy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="adfad87ce6d870ce68f891d9f78259f99" name="adfad87ce6d870ce68f891d9f78259f99"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adfad87ce6d870ce68f891d9f78259f99">&#9670;&#160;</a></span>placpy() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::placpy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aebf89d4c7cf4bd70b5a00aa17d9fe465" name="aebf89d4c7cf4bd70b5a00aa17d9fe465"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aebf89d4c7cf4bd70b5a00aa17d9fe465">&#9670;&#160;</a></span>placpy() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::placpy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a55e6fd19ddc6233eb3ac483ba1070182" name="a55e6fd19ddc6233eb3ac483ba1070182"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a55e6fd19ddc6233eb3ac483ba1070182">&#9670;&#160;</a></span>plamch() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::plamch </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number &amp;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab781cc657bbeef30b13a2d518b791d4c" name="ab781cc657bbeef30b13a2d518b791d4c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab781cc657bbeef30b13a2d518b791d4c">&#9670;&#160;</a></span>plamch() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::plamch </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ictxt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>cmach</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>val</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a296ef8e4e175fcafc09da6c7290a9af2" name="a296ef8e4e175fcafc09da6c7290a9af2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a296ef8e4e175fcafc09da6c7290a9af2">&#9670;&#160;</a></span>plamch() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::plamch </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ictxt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>cmach</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>val</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad23cd959a767d2f7b4b4aeebe0495138" name="ad23cd959a767d2f7b4b4aeebe0495138"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad23cd959a767d2f7b4b4aeebe0495138">&#9670;&#160;</a></span>plange() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">number dftfe::plange </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abaabb5a8fc7eb54497850ad8c4d52ca5" name="abaabb5a8fc7eb54497850ad8c4d52ca5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abaabb5a8fc7eb54497850ad8c4d52ca5">&#9670;&#160;</a></span>plange() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::plange </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>norm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6b807efc4c3b3401f93481e7234e0b56" name="a6b807efc4c3b3401f93481e7234e0b56"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b807efc4c3b3401f93481e7234e0b56">&#9670;&#160;</a></span>plange() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> dftfe::plange </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>norm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a097c1dee8268bf876a177fa6d43c8fe3" name="a097c1dee8268bf876a177fa6d43c8fe3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a097c1dee8268bf876a177fa6d43c8fe3">&#9670;&#160;</a></span>plansy() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">number dftfe::plansy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae0c1473f1b617c8fd4a576670d5c4844" name="ae0c1473f1b617c8fd4a576670d5c4844"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae0c1473f1b617c8fd4a576670d5c4844">&#9670;&#160;</a></span>plansy() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::plansy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>norm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="adad36b88d98e9f19f2cb68231acf62dd" name="adad36b88d98e9f19f2cb68231acf62dd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adad36b88d98e9f19f2cb68231acf62dd">&#9670;&#160;</a></span>plansy() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> dftfe::plansy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>norm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8b096c1092d1287ee77384a89bf2f622" name="a8b096c1092d1287ee77384a89bf2f622"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8b096c1092d1287ee77384a89bf2f622">&#9670;&#160;</a></span>pplacgv() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pplacgv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INCX</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aea3bd3b855a2e41f9f6bd33bd58c0384" name="aea3bd3b855a2e41f9f6bd33bd58c0384"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aea3bd3b855a2e41f9f6bd33bd58c0384">&#9670;&#160;</a></span>pplacgv() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pplacgv </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INCX</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa5927e9c2685f74fa2aecba7c72c59eb" name="aa5927e9c2685f74fa2aecba7c72c59eb"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa5927e9c2685f74fa2aecba7c72c59eb">&#9670;&#160;</a></span>ppocon() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppocon </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae11e2bff9e957910e53bc176d74d678a" name="ae11e2bff9e957910e53bc176d74d678a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae11e2bff9e957910e53bc176d74d678a">&#9670;&#160;</a></span>ppocon() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppocon </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>ANORM</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>RCOND</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>WORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LIWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4c3ea15b6ab2a3eeace2183891710395" name="a4c3ea15b6ab2a3eeace2183891710395"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4c3ea15b6ab2a3eeace2183891710395">&#9670;&#160;</a></span>ppocon() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppocon </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>ANORM</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>RCOND</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>WORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LIWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a82f094d35499ff5b5111b4e567f6fd2b" name="a82f094d35499ff5b5111b4e567f6fd2b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a82f094d35499ff5b5111b4e567f6fd2b">&#9670;&#160;</a></span>ppotrf() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppotrf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa9ae2dfa7b85d40116af4811b157aeda" name="aa9ae2dfa7b85d40116af4811b157aeda"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa9ae2dfa7b85d40116af4811b157aeda">&#9670;&#160;</a></span>ppotrf() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppotrf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5a5d3bf0beda03b448c0a852c5b5476b" name="a5a5d3bf0beda03b448c0a852c5b5476b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5a5d3bf0beda03b448c0a852c5b5476b">&#9670;&#160;</a></span>ppotrf() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppotrf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae4b3104b0ac41519ef30bedb200b15c2" name="ae4b3104b0ac41519ef30bedb200b15c2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae4b3104b0ac41519ef30bedb200b15c2">&#9670;&#160;</a></span>ppotrf() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppotrf </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a80d803b1a175c1b084d5d3cefe51d0ea" name="a80d803b1a175c1b084d5d3cefe51d0ea"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a80d803b1a175c1b084d5d3cefe51d0ea">&#9670;&#160;</a></span>ppotri() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppotri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aeecde09b5a36c746f0302d74202d4162" name="aeecde09b5a36c746f0302d74202d4162"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeecde09b5a36c746f0302d74202d4162">&#9670;&#160;</a></span>ppotri() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppotri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a98edc4289f32ac1fc0aa859b7abd0f93" name="a98edc4289f32ac1fc0aa859b7abd0f93"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a98edc4289f32ac1fc0aa859b7abd0f93">&#9670;&#160;</a></span>ppotri() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppotri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa5dda9c735f776cde314186b94e4f6f9" name="aa5dda9c735f776cde314186b94e4f6f9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa5dda9c735f776cde314186b94e4f6f9">&#9670;&#160;</a></span>ppotri() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ppotri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a233629b7a5e4d911de61898d349c6832" name="a233629b7a5e4d911de61898d349c6832"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a233629b7a5e4d911de61898d349c6832">&#9670;&#160;</a></span>psgeadd_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psgeadd_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="afd819e4e2c97e5a87871f0b3ef4fbf31" name="afd819e4e2c97e5a87871f0b3ef4fbf31"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afd819e4e2c97e5a87871f0b3ef4fbf31">&#9670;&#160;</a></span>psgels_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psgels_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>trans</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nrhs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a712e6c38908c491a443b52778df44966" name="a712e6c38908c491a443b52778df44966"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a712e6c38908c491a443b52778df44966">&#9670;&#160;</a></span>psgemm_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psgemm_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0f575fdd814ce60d6c1b281159982ff6" name="a0f575fdd814ce60d6c1b281159982ff6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0f575fdd814ce60d6c1b281159982ff6">&#9670;&#160;</a></span>psgemr2d_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psgemr2d_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ictxt</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aef3583562b2a9bb4a4470be8bf13927e" name="aef3583562b2a9bb4a4470be8bf13927e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef3583562b2a9bb4a4470be8bf13927e">&#9670;&#160;</a></span>psgesv_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psgesv_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nrhs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0e761ff7b7e2af56709a3810a9328c30" name="a0e761ff7b7e2af56709a3810a9328c30"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0e761ff7b7e2af56709a3810a9328c30">&#9670;&#160;</a></span>psgesvd_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psgesvd_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>S</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>U</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ju</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VT</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ivt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descvt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abde5ab01317e19ac8feeca5602339d51" name="abde5ab01317e19ac8feeca5602339d51"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abde5ab01317e19ac8feeca5602339d51">&#9670;&#160;</a></span>psgetrf_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psgetrf_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9e0a4b60e5d7a3a2d9c56d7bcca7b3a1" name="a9e0a4b60e5d7a3a2d9c56d7bcca7b3a1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9e0a4b60e5d7a3a2d9c56d7bcca7b3a1">&#9670;&#160;</a></span>psgetri_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psgetri_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a341659efbe4ac80f340443830891e557" name="a341659efbe4ac80f340443830891e557"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a341659efbe4ac80f340443830891e557">&#9670;&#160;</a></span>pslacpy_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pslacpy_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ib</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descb</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7c61818e9eb2bdbcfb0d8ebdb1945c12" name="a7c61818e9eb2bdbcfb0d8ebdb1945c12"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c61818e9eb2bdbcfb0d8ebdb1945c12">&#9670;&#160;</a></span>pslamch_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> dftfe::pslamch_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ictxt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>cmach</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af4b521c6694c2682ef70694b20f8ec6d" name="af4b521c6694c2682ef70694b20f8ec6d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af4b521c6694c2682ef70694b20f8ec6d">&#9670;&#160;</a></span>pslange_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> dftfe::pslange_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>norm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a619f9a1e5a3dc5e2542db2542ea4159b" name="a619f9a1e5a3dc5e2542db2542ea4159b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a619f9a1e5a3dc5e2542db2542ea4159b">&#9670;&#160;</a></span>pslansy_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> dftfe::pslansy_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>norm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9bd6a7d349646376a1d62ba9decf7212" name="a9bd6a7d349646376a1d62ba9decf7212"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9bd6a7d349646376a1d62ba9decf7212">&#9670;&#160;</a></span>pspocon_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pspocon_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>ANORM</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>RCOND</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>WORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LIWORK</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7b312f4ec912904f739e3884959ae74f" name="a7b312f4ec912904f739e3884959ae74f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7b312f4ec912904f739e3884959ae74f">&#9670;&#160;</a></span>pspotrf_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pspotrf_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aff107ce3bc9296f14c90a2577146aa94" name="aff107ce3bc9296f14c90a2577146aa94"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aff107ce3bc9296f14c90a2577146aa94">&#9670;&#160;</a></span>pspotri_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pspotri_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aafa91b6b369496e0a7507d591ee82705" name="aafa91b6b369496e0a7507d591ee82705"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aafa91b6b369496e0a7507d591ee82705">&#9670;&#160;</a></span>pssyev_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pssyev_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="accde1d8ea16247a5878e9e56e1fa3ad0" name="accde1d8ea16247a5878e9e56e1fa3ad0"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#accde1d8ea16247a5878e9e56e1fa3ad0">&#9670;&#160;</a></span>pssyevr_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pssyevr_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af7898cfd26024e906c28470ee08d0bd2" name="af7898cfd26024e906c28470ee08d0bd2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af7898cfd26024e906c28470ee08d0bd2">&#9670;&#160;</a></span>pssyevx_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pssyevx_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>il</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>abstol</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>orfac</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ifail</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iclustr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>gap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af852f56eb67805d3bda3a2eef708c5bf" name="af852f56eb67805d3bda3a2eef708c5bf"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af852f56eb67805d3bda3a2eef708c5bf">&#9670;&#160;</a></span>pstran_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pstran_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a44af8d71d934a11b0d3606bf008f7b7b" name="a44af8d71d934a11b0d3606bf008f7b7b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a44af8d71d934a11b0d3606bf008f7b7b">&#9670;&#160;</a></span>pstrtri_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pstrtri_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>DIAG</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9212c7fb18bf41e1c82806c961723eb1" name="a9212c7fb18bf41e1c82806c961723eb1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9212c7fb18bf41e1c82806c961723eb1">&#9670;&#160;</a></span>psyev() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyev </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="af884916c0085983907eea996a93a03b7" name="af884916c0085983907eea996a93a03b7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af884916c0085983907eea996a93a03b7">&#9670;&#160;</a></span>psyev() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyev </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5d0daa3e23f36e0fd27e377764eadf91" name="a5d0daa3e23f36e0fd27e377764eadf91"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5d0daa3e23f36e0fd27e377764eadf91">&#9670;&#160;</a></span>psyev() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyev </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac27316aba8c7537bafd262860944315f" name="ac27316aba8c7537bafd262860944315f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac27316aba8c7537bafd262860944315f">&#9670;&#160;</a></span>psyev() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyev </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a44550e6398adcb9da90a7a65b752f4ee" name="a44550e6398adcb9da90a7a65b752f4ee"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a44550e6398adcb9da90a7a65b752f4ee">&#9670;&#160;</a></span>psyevr() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyevr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acd965b3bbe4dde64598a6ed3dc46e5b8" name="acd965b3bbe4dde64598a6ed3dc46e5b8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acd965b3bbe4dde64598a6ed3dc46e5b8">&#9670;&#160;</a></span>psyevr() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyevr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4b2dcc4078e80bc55b24ff266a1b8f0d" name="a4b2dcc4078e80bc55b24ff266a1b8f0d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4b2dcc4078e80bc55b24ff266a1b8f0d">&#9670;&#160;</a></span>psyevr() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyevr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a34d5ce5825e4e308f2b1347788bdbe39" name="a34d5ce5825e4e308f2b1347788bdbe39"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a34d5ce5825e4e308f2b1347788bdbe39">&#9670;&#160;</a></span>psyevr() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyevr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae6b3f7a14db57859c2170e4989be43a5" name="ae6b3f7a14db57859c2170e4989be43a5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae6b3f7a14db57859c2170e4989be43a5">&#9670;&#160;</a></span>psyevx() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyevx </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4dc0fcbc7223c16144ba443a7647f792" name="a4dc0fcbc7223c16144ba443a7647f792"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4dc0fcbc7223c16144ba443a7647f792">&#9670;&#160;</a></span>psyevx() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyevx </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>il</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>abstol</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>orfac</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ifail</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iclustr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>gap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0006c6888819df527ff7b92e4145fdb8" name="a0006c6888819df527ff7b92e4145fdb8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0006c6888819df527ff7b92e4145fdb8">&#9670;&#160;</a></span>psyevx() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyevx </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>il</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>abstol</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>orfac</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ifail</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iclustr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>gap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1a33afc6f2d7c215d7c2d113c37f5301" name="a1a33afc6f2d7c215d7c2d113c37f5301"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1a33afc6f2d7c215d7c2d113c37f5301">&#9670;&#160;</a></span>psyevx() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::psyevx </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>il</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>abstol</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>orfac</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ifail</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iclustr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>gap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaa18ee2e667e738f05105ba1979c395e" name="aaa18ee2e667e738f05105ba1979c395e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaa18ee2e667e738f05105ba1979c395e">&#9670;&#160;</a></span>ptran() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ptran </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a98685733ad047591946bd51a8844b7e8" name="a98685733ad047591946bd51a8844b7e8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a98685733ad047591946bd51a8844b7e8">&#9670;&#160;</a></span>ptran() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ptran </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7ab71b8b4cfaac911ab85653483f4f16" name="a7ab71b8b4cfaac911ab85653483f4f16"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7ab71b8b4cfaac911ab85653483f4f16">&#9670;&#160;</a></span>ptran() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ptran </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab4f556dfb6d365a893dd2f7f00e1ba62" name="ab4f556dfb6d365a893dd2f7f00e1ba62"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab4f556dfb6d365a893dd2f7f00e1ba62">&#9670;&#160;</a></span>ptrtri() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </div>
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ptrtri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">number *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2046eb0b50ef0d58d9d489a5bc03ce58" name="a2046eb0b50ef0d58d9d489a5bc03ce58"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2046eb0b50ef0d58d9d489a5bc03ce58">&#9670;&#160;</a></span>ptrtri() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ptrtri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>DIAG</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa83bcf277f70cb2d021b3bba42a6dcb9" name="aa83bcf277f70cb2d021b3bba42a6dcb9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa83bcf277f70cb2d021b3bba42a6dcb9">&#9670;&#160;</a></span>ptrtri() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ptrtri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>DIAG</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a08023849926ba95ad99ad39f7ffc0c62" name="a08023849926ba95ad99ad39f7ffc0c62"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a08023849926ba95ad99ad39f7ffc0c62">&#9670;&#160;</a></span>ptrtri() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::ptrtri </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>DIAG</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aaf96e3cb8da123837a2377856357f67e" name="aaf96e3cb8da123837a2377856357f67e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aaf96e3cb8da123837a2377856357f67e">&#9670;&#160;</a></span>pzgeadd_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzgeadd_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac983f66dcae225deff57ab9240317432" name="ac983f66dcae225deff57ab9240317432"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac983f66dcae225deff57ab9240317432">&#9670;&#160;</a></span>pzgemm_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzgemm_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transa</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JC</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCC</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7c568a3b74e953fcf5b3e42a9a88e5aa" name="a7c568a3b74e953fcf5b3e42a9a88e5aa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c568a3b74e953fcf5b3e42a9a88e5aa">&#9670;&#160;</a></span>pzgetrf_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzgetrf_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3c535a126efb2a7819e59c35d2f5ba43" name="a3c535a126efb2a7819e59c35d2f5ba43"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3c535a126efb2a7819e59c35d2f5ba43">&#9670;&#160;</a></span>pzgetri_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzgetri_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ipiv</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4c528a0b8b8e334819754e69c8481299" name="a4c528a0b8b8e334819754e69c8481299"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4c528a0b8b8e334819754e69c8481299">&#9670;&#160;</a></span>pzheev_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzheev_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae0e0243bcf842451ed42faba81fb2c4a" name="ae0e0243bcf842451ed42faba81fb2c4a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae0e0243bcf842451ed42faba81fb2c4a">&#9670;&#160;</a></span>pzheevr_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzheevr_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCZ</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a53980a0e19402e09d15af41be52cd979" name="a53980a0e19402e09d15af41be52cd979"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a53980a0e19402e09d15af41be52cd979">&#9670;&#160;</a></span>pzheevx_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzheevx_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>jobz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>range</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>uplo</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ia</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ja</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>desca</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VL</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>VU</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>il</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iu</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>abstol</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>nz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>w</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>orfac</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>jz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>descz</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>work</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>liwork</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ifail</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>iclustr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>gap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>info</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac6a9217aa19c7367285078037d4f5583" name="ac6a9217aa19c7367285078037d4f5583"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac6a9217aa19c7367285078037d4f5583">&#9670;&#160;</a></span>pzlacgv_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzlacgv_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INCX</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Compute complex conjugate </p>
+
+</div>
+</div>
+<a id="a8c350b90b550b87a811af738e9dccb64" name="a8c350b90b550b87a811af738e9dccb64"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8c350b90b550b87a811af738e9dccb64">&#9670;&#160;</a></span>pzpotrf_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzpotrf_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3f7be7ce745104479b872684e5cd467c" name="a3f7be7ce745104479b872684e5cd467c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3f7be7ce745104479b872684e5cd467c">&#9670;&#160;</a></span>pzpotri_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pzpotri_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aea480fc447349ffb0996fb46220cabd8" name="aea480fc447349ffb0996fb46220cabd8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aea480fc447349ffb0996fb46220cabd8">&#9670;&#160;</a></span>pztrtri_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pztrtri_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>UPLO</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>DIAG</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>JA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>DESCA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a0d322b954a8fb2c1281080253b7a82d2" name="a0d322b954a8fb2c1281080253b7a82d2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0d322b954a8fb2c1281080253b7a82d2">&#9670;&#160;</a></span>xcopy() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::xcopy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4b20c20260a74738a998d138a073c159" name="a4b20c20260a74738a998d138a073c159"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4b20c20260a74738a998d138a073c159">&#9670;&#160;</a></span>xcopy() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::xcopy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>incx</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>incy</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a828f84688b0712b000dc44a95959d8e1" name="a828f84688b0712b000dc44a95959d8e1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a828f84688b0712b000dc44a95959d8e1">&#9670;&#160;</a></span>xgemm() <span class="overload">[1/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::xgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ldc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2dadfd9db8344c3f3678dec16f847ac1" name="a2dadfd9db8344c3f3678dec16f847ac1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2dadfd9db8344c3f3678dec16f847ac1">&#9670;&#160;</a></span>xgemm() <span class="overload">[2/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::xgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ldc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa8e18f003e5d8812e4010339fff58b2f" name="aa8e18f003e5d8812e4010339fff58b2f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa8e18f003e5d8812e4010339fff58b2f">&#9670;&#160;</a></span>xgemm() <span class="overload">[3/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::xgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ldc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aef71ffd789e0a80b219b0a56927b135a" name="aef71ffd789e0a80b219b0a56927b135a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef71ffd789e0a80b219b0a56927b135a">&#9670;&#160;</a></span>xgemm() <span class="overload">[4/4]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::xgemm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *</td>          <td class="paramname"><span class="paramname"><em>transB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>k</em>, </span></td>
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+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
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+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
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+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>lda</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ldb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>beta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>C</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>ldc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a28ef5d3da7aac5f881ec00d1a40d5614" name="a28ef5d3da7aac5f881ec00d1a40d5614"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a28ef5d3da7aac5f881ec00d1a40d5614">&#9670;&#160;</a></span>xscal() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::xscal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>inc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad580fa3f6ab6426c92d6818b2326803d" name="ad580fa3f6ab6426c92d6818b2326803d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad580fa3f6ab6426c92d6818b2326803d">&#9670;&#160;</a></span>xscal() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::xscal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>n</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>alpha</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>inc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<h2 class="groupheader">Variable Documentation</h2>
+<a id="a4a8e90f8c19ad48a58b381c76d84cc48" name="a4a8e90f8c19ad48a58b381c76d84cc48"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4a8e90f8c19ad48a58b381c76d84cc48">&#9670;&#160;</a></span>C_AngTobohr</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::C_AngTobohr = 1.0 / 0.529177210903</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aafda11c00d071c97a585e6734f5fd226" name="aafda11c00d071c97a585e6734f5fd226"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aafda11c00d071c97a585e6734f5fd226">&#9670;&#160;</a></span>C_bohrToAng</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::C_bohrToAng = 0.529177210903</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4dab20ec1eee7c60a80cdaac77153a6d" name="a4dab20ec1eee7c60a80cdaac77153a6d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4dab20ec1eee7c60a80cdaac77153a6d">&#9670;&#160;</a></span>C_haPerBohrToeVPerAng</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::C_haPerBohrToeVPerAng = 27.211386245988 / 0.529177210903</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a9171ef90bbda5e1e15402e434d1bbafc" name="a9171ef90bbda5e1e15402e434d1bbafc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9171ef90bbda5e1e15402e434d1bbafc">&#9670;&#160;</a></span>C_haToeV</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::C_haToeV = 27.211386245988</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac89889966e83c2758bce2b11e7dc6575" name="ac89889966e83c2758bce2b11e7dc6575"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac89889966e83c2758bce2b11e7dc6575">&#9670;&#160;</a></span>C_kb</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::C_kb = 3.166811429<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">e</a>-06</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Boltzmann constant. </p>
+
+</div>
+</div>
+<a id="a46d16f7c8a45d4c11cd1ff6626047c39" name="a46d16f7c8a45d4c11cd1ff6626047c39"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a46d16f7c8a45d4c11cd1ff6626047c39">&#9670;&#160;</a></span>C_pi</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::C_pi = 3.14159265359</td>
+        </tr>
+      </table>
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+
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a3fca39e2db42311bf90e5364ea7ddce3" id="r_a3fca39e2db42311bf90e5364ea7ddce3"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
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+<tr class="separator:a3fca39e2db42311bf90e5364ea7ddce3"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7838441a85f29f713acf91123c2df2a7" id="r_a7838441a85f29f713acf91123c2df2a7"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:a7838441a85f29f713acf91123c2df2a7"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a7838441a85f29f713acf91123c2df2a7">copyToDealiiParallelNonLocalVec</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numWfcs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">totalEntries</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sphericalFnTimesWfcParallelVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sphericalFnTimesWfcDealiiParallelVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">indexMapDealiiParallelNumbering</a>)</td></tr>
+<tr class="separator:a7838441a85f29f713acf91123c2df2a7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a85eae2829aa518965850d0c29c9f7dbd" id="r_a85eae2829aa518965850d0c29c9f7dbd"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:a85eae2829aa518965850d0c29c9f7dbd"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a85eae2829aa518965850d0c29c9f7dbd">addNonLocalContribution</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberCellsForAtom</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberNodesPerElement</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberWfc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberCellsTraversed</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nonLocalContribution</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">TotalContribution</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cellNodeIdMapNonLocalToLocal</a>)</td></tr>
+<tr class="separator:a85eae2829aa518965850d0c29c9f7dbd"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Function Documentation</h2>
+<a id="a85eae2829aa518965850d0c29c9f7dbd" name="a85eae2829aa518965850d0c29c9f7dbd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a85eae2829aa518965850d0c29c9f7dbd">&#9670;&#160;</a></span>addNonLocalContribution()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::AtomicCenteredNonLocalOperatorKernelsDevice::addNonLocalContribution </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberCellsForAtom</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberNodesPerElement</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberWfc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberCellsTraversed</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nonLocalContribution</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>TotalContribution</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>cellNodeIdMapNonLocalToLocal</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3fca39e2db42311bf90e5364ea7ddce3" name="a3fca39e2db42311bf90e5364ea7ddce3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3fca39e2db42311bf90e5364ea7ddce3">&#9670;&#160;</a></span>copyFromParallelNonLocalVecToAllCellsVec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::AtomicCenteredNonLocalOperatorKernelsDevice::copyFromParallelNonLocalVecToAllCellsVec </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numWfcs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numNonLocalCells</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>maxSingleAtomPseudoWfc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>sphericalFnTimesWfcParallelVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>sphericalFnTimesWfcAllCellsVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>indexMapPaddedToParallelVec</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7838441a85f29f713acf91123c2df2a7" name="a7838441a85f29f713acf91123c2df2a7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7838441a85f29f713acf91123c2df2a7">&#9670;&#160;</a></span>copyToDealiiParallelNonLocalVec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::AtomicCenteredNonLocalOperatorKernelsDevice::copyToDealiiParallelNonLocalVec </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numWfcs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalEntries</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>sphericalFnTimesWfcParallelVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>sphericalFnTimesWfcDealiiParallelVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>indexMapDealiiParallelNumbering</em></span>&#160;)</td>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
+Enumerations</h2></td></tr>
+<tr class="memitem:a50176057fe971f54ce6bddd1f09e6d06" id="r_a50176057fe971f54ce6bddd1f09e6d06"><td class="memItemLeft" align="right" valign="top">enum &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06">State</a> { <br />
+&#160;&#160;<a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32">matrix</a>
+, <a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06ac88730880d15c57da31f903746c1deec">inverse_matrix</a>
+, <a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06af7657b06d9b721ff8fb58812ac335cfa">lu</a>
+, <a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06af99d44552a6f8796d2c9c44443c7aa0a">cholesky</a>
+, <br />
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+, <a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06ae4a1f4347768b85c5437bd74cd95cc18">inverse_svd</a>
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+<br />
+ }</td></tr>
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+&#160;&#160;<a class="el" href="#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">general</a> = 0
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+, <a class="el" href="#af3c45dcea64890f047b4dca87fdde9acab99738c18bb979ff47b22d1cac0d0727">upper_triangular</a> = 2
+, <a class="el" href="#af3c45dcea64890f047b4dca87fdde9aca5cabb2a79e8f6e35216f706d4d5b431a">lower_triangular</a> = 4
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+<br />
+ }</td></tr>
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+<tr class="separator:a5cd8c229bdd3d04bf33365a8b98fbe3e"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a6b4983d15660f64ef45e694a1e728440"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="var-members" name="var-members"></a>
+Variables</h2></td></tr>
+<tr class="memitem:a65bbfb25273f2c047a37302cab576aa9" id="r_a65bbfb25273f2c047a37302cab576aa9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">static</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a65bbfb25273f2c047a37302cab576aa9">A</a> = 'A'</td></tr>
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+<div class="textblock"><p>A namespace containing constants, exceptions, enumerations, and other utilities used by the deal.II LAPACK bindings. </p>
+</div><h2 class="groupheader">Enumeration Type Documentation</h2>
+<a id="af3c45dcea64890f047b4dca87fdde9ac" name="af3c45dcea64890f047b4dca87fdde9ac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af3c45dcea64890f047b4dca87fdde9ac">&#9670;&#160;</a></span>Property</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">enum</a> <a class="el" href="#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>A matrix can have certain features allowing for optimization, but hard to test. These are listed here. </p>
+<table class="fieldtable">
+<tr><th colspan="2">Enumerator</th></tr><tr><td class="fieldname"><a id="af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107" name="af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107"></a>general&#160;</td><td class="fielddoc"><p>No special properties. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425" name="af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425"></a>hermitian&#160;</td><td class="fielddoc"><p>Matrix is symmetric. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="af3c45dcea64890f047b4dca87fdde9acab99738c18bb979ff47b22d1cac0d0727" name="af3c45dcea64890f047b4dca87fdde9acab99738c18bb979ff47b22d1cac0d0727"></a>upper_triangular&#160;</td><td class="fielddoc"><p>Matrix is upper triangular. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="af3c45dcea64890f047b4dca87fdde9aca5cabb2a79e8f6e35216f706d4d5b431a" name="af3c45dcea64890f047b4dca87fdde9aca5cabb2a79e8f6e35216f706d4d5b431a"></a>lower_triangular&#160;</td><td class="fielddoc"><p>Matrix is lower triangular. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="af3c45dcea64890f047b4dca87fdde9aca87d8c9354f8b729ca3177c5cc8ab567d" name="af3c45dcea64890f047b4dca87fdde9aca87d8c9354f8b729ca3177c5cc8ab567d"></a>diagonal&#160;</td><td class="fielddoc"><p>Matrix is diagonal. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="af3c45dcea64890f047b4dca87fdde9aca7c62e84843fe08403ca442daf6d76bd3" name="af3c45dcea64890f047b4dca87fdde9aca7c62e84843fe08403ca442daf6d76bd3"></a>hessenberg&#160;</td><td class="fielddoc"><p>Matrix is in upper Hessenberg form. </p>
+</td></tr>
+</table>
+
+</div>
+</div>
+<a id="a50176057fe971f54ce6bddd1f09e6d06" name="a50176057fe971f54ce6bddd1f09e6d06"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a50176057fe971f54ce6bddd1f09e6d06">&#9670;&#160;</a></span>State</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">enum</a> <a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06">dftfe::LAPACKSupport::State</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Most of the LAPACK functions one can apply to a matrix (e.g., by calling the member functions of this class) change its content in some ways. For example, they may invert the matrix, or may replace it by a matrix whose columns represent the eigenvectors of the original content of the matrix. The elements of this enumeration are therefore used to track what is currently being stored by this object. </p>
+<table class="fieldtable">
+<tr><th colspan="2">Enumerator</th></tr><tr><td class="fieldname"><a id="a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32" name="a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32"></a>matrix&#160;</td><td class="fielddoc"><p>Contents is actually a matrix. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="a50176057fe971f54ce6bddd1f09e6d06ac88730880d15c57da31f903746c1deec" name="a50176057fe971f54ce6bddd1f09e6d06ac88730880d15c57da31f903746c1deec"></a>inverse_matrix&#160;</td><td class="fielddoc"><p>Contents is the inverse of a matrix. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="a50176057fe971f54ce6bddd1f09e6d06af7657b06d9b721ff8fb58812ac335cfa" name="a50176057fe971f54ce6bddd1f09e6d06af7657b06d9b721ff8fb58812ac335cfa"></a>lu&#160;</td><td class="fielddoc"><p>Contents is an LU decomposition. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="a50176057fe971f54ce6bddd1f09e6d06af99d44552a6f8796d2c9c44443c7aa0a" name="a50176057fe971f54ce6bddd1f09e6d06af99d44552a6f8796d2c9c44443c7aa0a"></a>cholesky&#160;</td><td class="fielddoc"><p>Contents is a Cholesky decomposition. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="a50176057fe971f54ce6bddd1f09e6d06a119d774c7aeee24e20c41a0947abf1b3" name="a50176057fe971f54ce6bddd1f09e6d06a119d774c7aeee24e20c41a0947abf1b3"></a>eigenvalues&#160;</td><td class="fielddoc"><p>Eigenvalue vector is filled. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="a50176057fe971f54ce6bddd1f09e6d06a497aadc9a46708ab7fb255c9e44800e1" name="a50176057fe971f54ce6bddd1f09e6d06a497aadc9a46708ab7fb255c9e44800e1"></a>svd&#160;</td><td class="fielddoc"><p>Matrix contains singular value decomposition,. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="a50176057fe971f54ce6bddd1f09e6d06ae4a1f4347768b85c5437bd74cd95cc18" name="a50176057fe971f54ce6bddd1f09e6d06ae4a1f4347768b85c5437bd74cd95cc18"></a>inverse_svd&#160;</td><td class="fielddoc"><p>Matrix is the inverse of a singular value decomposition. </p>
+</td></tr>
+<tr><td class="fieldname"><a id="a50176057fe971f54ce6bddd1f09e6d06a73076b6e7d4e1526cddaa7423b108080" name="a50176057fe971f54ce6bddd1f09e6d06a73076b6e7d4e1526cddaa7423b108080"></a>unusable&#160;</td><td class="fielddoc"><p>Contents is something useless. </p>
+</td></tr>
+</table>
+
+</div>
+</div>
+<h2 class="groupheader">Function Documentation</h2>
+<a id="a6b4983d15660f64ef45e694a1e728440" name="a6b4983d15660f64ef45e694a1e728440"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b4983d15660f64ef45e694a1e728440">&#9670;&#160;</a></span>DeclException1() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::LAPACKSupport::DeclException1 </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ExcMissing</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">&lt;&lt; &quot;When <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">you</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ran</a> '<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cmake</a>' <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">during</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">installation</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">of</a> deal.</td>          <td class="paramname"><span class="paramname"><em>II</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">&quot;&lt;&lt; &quot;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">no</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">suitable</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">installation</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">of</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">the</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLAS</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">or</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">LAPACK</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">library</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">could</a> &quot;&lt;&lt; &quot;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">be</a> found.</td>          <td class="paramname"><span class="paramname"><em>Consequently</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>This exception is thrown if a certain LAPACK function is not available because no LAPACK installation was detected during configuration. </p>
+
+</div>
+</div>
+<a id="a5cd8c229bdd3d04bf33365a8b98fbe3e" name="a5cd8c229bdd3d04bf33365a8b98fbe3e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5cd8c229bdd3d04bf33365a8b98fbe3e">&#9670;&#160;</a></span>DeclException1() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::LAPACKSupport::DeclException1 </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ExcProperty</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="#af3c45dcea64890f047b4dca87fdde9ac">Property</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">&lt;&lt; &quot;The <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">function</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cannot</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">be</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">called</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">with</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">a</a> &quot;&lt;&lt; property_name(<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">arg1</a>)&lt;&lt; &quot; matrix.&quot;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Exception thrown when a matrix does not have suitable properties for an operation. </p>
+
+</div>
+</div>
+<a id="a27b32f617606bdae5aa6fdab7dce23db" name="a27b32f617606bdae5aa6fdab7dce23db"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a27b32f617606bdae5aa6fdab7dce23db">&#9670;&#160;</a></span>DeclException1() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::LAPACKSupport::DeclException1 </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ExcState</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06">State</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">&lt;&lt; &quot;The <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">function</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cannot</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">be</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">called</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">while</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">the</a> <a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06a12b38d25fc5ef7deb25cd97a21bccc32">matrix</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">is</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">in</a> state &quot;&lt;&lt; </td>          <td class="paramname"><span class="paramname"><em>state_name</em>arg1</span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Exception thrown when a matrix is not in a suitable state for an operation. For instance, a LAPACK routine may have left the matrix in an unusable state, then vmult does not make sense anymore. </p>
+
+</div>
+</div>
+<a id="aef82ce9af9dc80dd3462be0800624348" name="aef82ce9af9dc80dd3462be0800624348"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef82ce9af9dc80dd3462be0800624348">&#9670;&#160;</a></span>DeclException2()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::LAPACKSupport::DeclException2 </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ExcErrorCode</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe_1_1types.html#a1fb67fad6746b9b9fd0a49533986f502">types::blas_int</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">&lt;&lt; &quot;The <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">function</a> &quot;&lt;&lt; arg1&lt;&lt; &quot; returned <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">with</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">an</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">error</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">code</a> &quot;&lt;&lt;</td>          <td class="paramname"><span class="paramname"><em>arg2</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>A LAPACK function returned an error code. </p>
+
+</div>
+</div>
+<a id="a4f0bba6ecbb502d68dbe13ec7b8e3852" name="a4f0bba6ecbb502d68dbe13ec7b8e3852"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4f0bba6ecbb502d68dbe13ec7b8e3852">&#9670;&#160;</a></span>property_name()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> * dftfe::LAPACKSupport::property_name </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#af3c45dcea64890f047b4dca87fdde9ac">Property</a></td>          <td class="paramname"><span class="paramname"><em>s</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Function printing the name of a Property. </p>
+
+</div>
+</div>
+<a id="a1ad6cab489e9639b5217b1d344e4ca7a" name="a1ad6cab489e9639b5217b1d344e4ca7a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1ad6cab489e9639b5217b1d344e4ca7a">&#9670;&#160;</a></span>state_name()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> * dftfe::LAPACKSupport::state_name </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="#a50176057fe971f54ce6bddd1f09e6d06">State</a></td>          <td class="paramname"><span class="paramname"><em>s</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Function printing the name of a State. </p>
+
+</div>
+</div>
+<h2 class="groupheader">Variable Documentation</h2>
+<a id="a65bbfb25273f2c047a37302cab576aa9" name="a65bbfb25273f2c047a37302cab576aa9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a65bbfb25273f2c047a37302cab576aa9">&#9670;&#160;</a></span>A</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> dftfe::LAPACKSupport::A = 'A'</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Character constant. </p>
+
+</div>
+</div>
+<a id="a866966202f3f8d936337fdea02017729" name="a866966202f3f8d936337fdea02017729"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a866966202f3f8d936337fdea02017729">&#9670;&#160;</a></span>C</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> dftfe::LAPACKSupport::C = 'C'</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Character constant for conjugate transpose. </p>
+
+</div>
+</div>
+<a id="ab15119670c346dc06775fbbb0c6d2468" name="ab15119670c346dc06775fbbb0c6d2468"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab15119670c346dc06775fbbb0c6d2468">&#9670;&#160;</a></span>L</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> dftfe::LAPACKSupport::L = 'L'</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Character constant. </p>
+
+</div>
+</div>
+<a id="ac110e26736d1c19b8e0f7acbc6e38b8f" name="ac110e26736d1c19b8e0f7acbc6e38b8f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac110e26736d1c19b8e0f7acbc6e38b8f">&#9670;&#160;</a></span>N</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> dftfe::LAPACKSupport::N = 'N'</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Character constant. </p>
+
+</div>
+</div>
+<a id="a33d1ebff1bf95c193da512f5a86a1495" name="a33d1ebff1bf95c193da512f5a86a1495"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a33d1ebff1bf95c193da512f5a86a1495">&#9670;&#160;</a></span>O</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> dftfe::LAPACKSupport::O = 'O'</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Character constant. </p>
+
+</div>
+</div>
+<a id="a90d2387cf428fc1e8c4c17a567551891" name="a90d2387cf428fc1e8c4c17a567551891"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a90d2387cf428fc1e8c4c17a567551891">&#9670;&#160;</a></span>one</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1types.html#a1fb67fad6746b9b9fd0a49533986f502">types::blas_int</a> dftfe::LAPACKSupport::one = 1</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Integer constant. </p>
+
+</div>
+</div>
+<a id="a23abbc89484eac7485f14aa3428577ed" name="a23abbc89484eac7485f14aa3428577ed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a23abbc89484eac7485f14aa3428577ed">&#9670;&#160;</a></span>T</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> dftfe::LAPACKSupport::T = 'T'</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Character constant. </p>
+
+</div>
+</div>
+<a id="a3442c760d6e88e14ba44ddf6e253a0fc" name="a3442c760d6e88e14ba44ddf6e253a0fc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3442c760d6e88e14ba44ddf6e253a0fc">&#9670;&#160;</a></span>U</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> dftfe::LAPACKSupport::U = 'U'</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Character constant. </p>
+
+</div>
+</div>
+<a id="a237a7c9ba09c079dac9f927ffb3106ce" name="a237a7c9ba09c079dac9f927ffb3106ce"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a237a7c9ba09c079dac9f927ffb3106ce">&#9670;&#160;</a></span>V</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> dftfe::LAPACKSupport::V = 'V'</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Character constant. </p>
+
+</div>
+</div>
+<a id="aff8c5b593ecccc46db719f98cfab793b" name="aff8c5b593ecccc46db719f98cfab793b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aff8c5b593ecccc46db719f98cfab793b">&#9670;&#160;</a></span>zero</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1types.html#a1fb67fad6746b9b9fd0a49533986f502">types::blas_int</a> dftfe::LAPACKSupport::zero = 0</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">static</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+<p>Integer constant. </p>
+
+</div>
+</div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1basis.html">basis</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#enum-members">Enumerations</a> &#124;
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::basis Namespace Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal" id="r_namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html">FEBasisOperationsKernelsInternal</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">FEBasisOperations</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="enum-members" name="enum-members"></a>
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+<tr class="memitem:a59b594d5c0c4deefb65e504b45207898" id="r_a59b594d5c0c4deefb65e504b45207898"><td class="memItemLeft" align="right" valign="top">enum &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> { <br />
+&#160;&#160;<a class="el" href="#a59b594d5c0c4deefb65e504b45207898af4af425a714895abadf66ecf04c5c1a0">update_default</a> = 0
+, <a class="el" href="#a59b594d5c0c4deefb65e504b45207898a095fedfd2ca7d7f5e9a7763b85034463">update_values</a> = 0x0001
+, <a class="el" href="#a59b594d5c0c4deefb65e504b45207898aff140305bf0ad0a32a592251cd5799c5">update_gradients</a> = 0x0002
+, <a class="el" href="#a59b594d5c0c4deefb65e504b45207898aa5dfe1fc7ae4c74d7cf29a46cf9dd752">update_transpose</a> = 0x0004
+, <br />
+&#160;&#160;<a class="el" href="#a59b594d5c0c4deefb65e504b45207898a54200e0d4b3813bf7d51fa7e40d99d9b">update_quadpoints</a> = 0x0008
+, <a class="el" href="#a59b594d5c0c4deefb65e504b45207898ac84d0cdf144a28bc6d7c753a4264ea49">update_inversejacobians</a> = 0x0010
+, <a class="el" href="#a59b594d5c0c4deefb65e504b45207898aee5ee7a0292e2d74dca40a7df4d79002">update_jxw</a> = 0x0020
+<br />
+ }</td></tr>
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+<tr class="memitem:a1e087bcab2de5ca7747d1d306c752a29" id="r_a1e087bcab2de5ca7747d1d306c752a29"><td class="memItemLeft" align="right" valign="top"><a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a1e087bcab2de5ca7747d1d306c752a29">operator|</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</td></tr>
+<tr class="separator:a1e087bcab2de5ca7747d1d306c752a29"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a2cc9c04d0f959faadd30c609ced094f6"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a968aecdead1f0467074cacbbedc3492c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aae43e26dc49262b93899c9a9edccc420" id="r_aae43e26dc49262b93899c9a9edccc420"><td class="memItemLeft" align="right" valign="top"><a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aae43e26dc49262b93899c9a9edccc420">operator&amp;=</a> (<a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">f2</a>)</td></tr>
+<tr class="separator:aae43e26dc49262b93899c9a9edccc420"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Enumeration Type Documentation</h2>
+<a id="a59b594d5c0c4deefb65e504b45207898" name="a59b594d5c0c4deefb65e504b45207898"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a59b594d5c0c4deefb65e504b45207898">&#9670;&#160;</a></span>UpdateFlags</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">enum</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">dftfe::basis::UpdateFlags</a></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<table class="fieldtable">
+<tr><th colspan="2">Enumerator</th></tr><tr><td class="fieldname"><a id="a59b594d5c0c4deefb65e504b45207898af4af425a714895abadf66ecf04c5c1a0" name="a59b594d5c0c4deefb65e504b45207898af4af425a714895abadf66ecf04c5c1a0"></a>update_default&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="a59b594d5c0c4deefb65e504b45207898a095fedfd2ca7d7f5e9a7763b85034463" name="a59b594d5c0c4deefb65e504b45207898a095fedfd2ca7d7f5e9a7763b85034463"></a>update_values&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="a59b594d5c0c4deefb65e504b45207898aff140305bf0ad0a32a592251cd5799c5" name="a59b594d5c0c4deefb65e504b45207898aff140305bf0ad0a32a592251cd5799c5"></a>update_gradients&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="a59b594d5c0c4deefb65e504b45207898aa5dfe1fc7ae4c74d7cf29a46cf9dd752" name="a59b594d5c0c4deefb65e504b45207898aa5dfe1fc7ae4c74d7cf29a46cf9dd752"></a>update_transpose&#160;</td><td class="fielddoc"></td></tr>
+<tr><td class="fieldname"><a id="a59b594d5c0c4deefb65e504b45207898a54200e0d4b3813bf7d51fa7e40d99d9b" name="a59b594d5c0c4deefb65e504b45207898a54200e0d4b3813bf7d51fa7e40d99d9b"></a>update_quadpoints&#160;</td><td class="fielddoc"></td></tr>
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+</table>
+
+</div>
+</div>
+<h2 class="groupheader">Function Documentation</h2>
+<a id="a968aecdead1f0467074cacbbedc3492c" name="a968aecdead1f0467074cacbbedc3492c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a968aecdead1f0467074cacbbedc3492c">&#9670;&#160;</a></span>operator&amp;()</h2>
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+<div class="memitem">
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+          <td class="memname"><a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> dftfe::basis::operator&amp; </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a></td>          <td class="paramname"><span class="paramname"><em>f1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a></td>          <td class="paramname"><span class="paramname"><em>f2</em></span>&#160;)</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#aae43e26dc49262b93899c9a9edccc420">&#9670;&#160;</a></span>operator&amp;=()</h2>
+
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+          <td>(</td>
+          <td class="paramtype"><a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>f1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a></td>          <td class="paramname"><span class="paramname"><em>f2</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
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+<a id="a1e087bcab2de5ca7747d1d306c752a29" name="a1e087bcab2de5ca7747d1d306c752a29"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1e087bcab2de5ca7747d1d306c752a29">&#9670;&#160;</a></span>operator|()</h2>
+
+<div class="memitem">
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+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> dftfe::basis::operator| </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a></td>          <td class="paramname"><span class="paramname"><em>f1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a></td>          <td class="paramname"><span class="paramname"><em>f2</em></span>&#160;)</td>
+        </tr>
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+  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a2cc9c04d0f959faadd30c609ced094f6">&#9670;&#160;</a></span>operator|=()</h2>
+
+<div class="memitem">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp; dftfe::basis::operator|= </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>f1</em>, </span></td>
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+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="#a59b594d5c0c4deefb65e504b45207898">UpdateFlags</a></td>          <td class="paramname"><span class="paramname"><em>f2</em></span>&#160;)</td>
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diff --git a/namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html b/namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1basis.html">basis</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html">FEBasisOperationsKernelsInternal</a></li>  </ul>
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+<a href="#func-members">Functions</a>  </div>
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+</div><!--header-->
+<div class="contents">
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:aee12d773ebf2949e76d8f40b3fac02b1" id="r_aee12d773ebf2949e76d8f40b3fac02b1"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:aee12d773ebf2949e76d8f40b3fac02b1"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#aee12d773ebf2949e76d8f40b3fac02b1">reshapeFromNonAffineLayoutDevice</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>)</td></tr>
+<tr class="memdesc:aee12d773ebf2949e76d8f40b3fac02b1"><td class="mdescLeft">&#160;</td><td class="mdescRight">rehsape gradient data from [iCell * 3 * d_nQuadsPerCell * d_nVectors + iQuad * 3 * d_nVectors + iDim * d_nVectors + iVec] to [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec].  <br /></td></tr>
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+<tr class="separator:a0a3bc76ad5707d45ce032980d19495da"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a81d330766db87e6886c37fea075f1c66"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a334ae3fcc83b7cd866c84b991d91c824" id="r_a334ae3fcc83b7cd866c84b991d91c824"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </td></tr>
+<tr class="memitem:a334ae3fcc83b7cd866c84b991d91c824"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a334ae3fcc83b7cd866c84b991d91c824">reshapeToNonAffineLayoutHost</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numVecs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyFromVec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">copyToVec</a>)</td></tr>
+<tr class="separator:a334ae3fcc83b7cd866c84b991d91c824"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Function Documentation</h2>
+<a id="aee12d773ebf2949e76d8f40b3fac02b1" name="aee12d773ebf2949e76d8f40b3fac02b1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aee12d773ebf2949e76d8f40b3fac02b1">&#9670;&#160;</a></span>reshapeFromNonAffineLayoutDevice()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::basis::FEBasisOperationsKernelsInternal::reshapeFromNonAffineLayoutDevice </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVecs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numCells</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVec</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>rehsape gradient data from [iCell * 3 * d_nQuadsPerCell * d_nVectors + iQuad * 3 * d_nVectors + iDim * d_nVectors + iVec] to [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVecs</td><td>number of vectors. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numQuads</td><td>number of quadrature points per cell. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numCells</td><td>number of locally owned cells. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">copyFromVec</td><td>source data pointer. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">copyToVec</td><td>destination data pointer. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a0a3bc76ad5707d45ce032980d19495da" name="a0a3bc76ad5707d45ce032980d19495da"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0a3bc76ad5707d45ce032980d19495da">&#9670;&#160;</a></span>reshapeFromNonAffineLayoutHost()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::basis::FEBasisOperationsKernelsInternal::reshapeFromNonAffineLayoutHost </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVecs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numCells</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVec</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a81d330766db87e6886c37fea075f1c66" name="a81d330766db87e6886c37fea075f1c66"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a81d330766db87e6886c37fea075f1c66">&#9670;&#160;</a></span>reshapeToNonAffineLayoutDevice()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::basis::FEBasisOperationsKernelsInternal::reshapeToNonAffineLayoutDevice </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVecs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numCells</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVec</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>rehsape gradient data to [iCell * 3 * d_nQuadsPerCell * d_nVectors + iQuad * 3 * d_nVectors + iDim * d_nVectors + iVec] from [iCell * 3 * d_nQuadsPerCell * d_nVectors + iDim * d_nQuadsPerCell * d_nVectors + iQuad * d_nVectors + iVec]. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">numVecs</td><td>number of vectors. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numQuads</td><td>number of quadrature points per cell. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numCells</td><td>number of locally owned cells. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">copyFromVec</td><td>source data pointer. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">copyToVec</td><td>destination data pointer. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a334ae3fcc83b7cd866c84b991d91c824" name="a334ae3fcc83b7cd866c84b991d91c824"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a334ae3fcc83b7cd866c84b991d91c824">&#9670;&#160;</a></span>reshapeToNonAffineLayoutHost()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::basis::FEBasisOperationsKernelsInternal::reshapeToNonAffineLayoutHost </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVecs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numQuads</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">dftfe::size_type</a></td>          <td class="paramname"><span class="paramname"><em>numCells</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>copyFromVec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> *</td>          <td class="paramname"><span class="paramname"><em>copyToVec</em></span>&#160;)</td>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1data_types.html">dataTypes</a></li>  </ul>
+</div>
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+<a href="#typedef-members">Typedefs</a> &#124;
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+  <div class="headertitle"><div class="title">dftfe::dataTypes Namespace Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="typedef-members" name="typedef-members"></a>
+Typedefs</h2></td></tr>
+<tr class="memitem:a8105119c4ab84f3725e29104255b7dc2" id="r_a8105119c4ab84f3725e29104255b7dc2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> dealii::types::global_dof_index&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a8105119c4ab84f3725e29104255b7dc2">global_size_type</a></td></tr>
+<tr class="separator:a8105119c4ab84f3725e29104255b7dc2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a90afd2e755c16836bd428bc7cf2e8774" id="r_a90afd2e755c16836bd428bc7cf2e8774"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a90afd2e755c16836bd428bc7cf2e8774">local_size_type</a></td></tr>
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+<tr class="memitem:ab7d8213bb53782772df6daaaddcc3fc5" id="r_ab7d8213bb53782772df6daaaddcc3fc5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab7d8213bb53782772df6daaaddcc3fc5">writeDataIntoFile</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;data, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>)</td></tr>
+<tr class="memdesc:ab7d8213bb53782772df6daaaddcc3fc5"><td class="mdescLeft">&#160;</td><td class="mdescRight">Write data into file containing only double data in rows and columns.  <br /></td></tr>
+<tr class="separator:ab7d8213bb53782772df6daaaddcc3fc5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9ba81968d244114bab6bbaccbe64bdfd" id="r_a9ba81968d244114bab6bbaccbe64bdfd"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a9ba81968d244114bab6bbaccbe64bdfd">writeDataIntoFile</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;data, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>)</td></tr>
+<tr class="memdesc:a9ba81968d244114bab6bbaccbe64bdfd"><td class="mdescLeft">&#160;</td><td class="mdescRight">Write data into file containing only double data in rows and columns.  <br /></td></tr>
+<tr class="separator:a9ba81968d244114bab6bbaccbe64bdfd"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aa5f6ccd68e9c4b58e055d60cf7d639fc" id="r_aa5f6ccd68e9c4b58e055d60cf7d639fc"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aa5f6ccd68e9c4b58e055d60cf7d639fc">readRelaxationFlagsFile</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numColumns</a>, std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;data, std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">forceData</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">fileName</a>)</td></tr>
+<tr class="memdesc:aa5f6ccd68e9c4b58e055d60cf7d639fc"><td class="mdescLeft">&#160;</td><td class="mdescRight">Read from file containing only integer data in columns.  <br /></td></tr>
+<tr class="separator:aa5f6ccd68e9c4b58e055d60cf7d639fc"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ab276c85aa00451fe23367a4bda8b48c2" id="r_ab276c85aa00451fe23367a4bda8b48c2"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ab276c85aa00451fe23367a4bda8b48c2">moveFile</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">old_name</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">new_name</a>)</td></tr>
+<tr class="memdesc:ab276c85aa00451fe23367a4bda8b48c2"><td class="mdescLeft">&#160;</td><td class="mdescRight">Move/rename checkpoint file.  <br /></td></tr>
+<tr class="separator:ab276c85aa00451fe23367a4bda8b48c2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afdf53b76635604e4d222e23d82c54a95" id="r_afdf53b76635604e4d222e23d82c54a95"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#afdf53b76635604e4d222e23d82c54a95">copyFile</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pathold</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pathnew</a>)</td></tr>
+<tr class="memdesc:afdf53b76635604e4d222e23d82c54a95"><td class="mdescLeft">&#160;</td><td class="mdescRight">copy file.  <br /></td></tr>
+<tr class="separator:afdf53b76635604e4d222e23d82c54a95"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:afbe78d7b628af457584ee707df366389" id="r_afbe78d7b628af457584ee707df366389"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#afbe78d7b628af457584ee707df366389">verifyCheckpointFileExists</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">filename</a>)</td></tr>
+<tr class="memdesc:afbe78d7b628af457584ee707df366389"><td class="mdescLeft">&#160;</td><td class="mdescRight">Verify if checkpoint file exists.  <br /></td></tr>
+<tr class="separator:afbe78d7b628af457584ee707df366389"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Contains repeatedly used functions in the KSDFT calculations. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das, Krishnendu Ghosh, Phani Motamarri </dd></dl>
+</div><h2 class="groupheader">Function Documentation</h2>
+<a id="afdf53b76635604e4d222e23d82c54a95" name="afdf53b76635604e4d222e23d82c54a95"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afdf53b76635604e4d222e23d82c54a95">&#9670;&#160;</a></span>copyFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::copyFile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>pathold</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>pathnew</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>copy file. </p>
+
+</div>
+</div>
+<a id="a9b61065c8203ed68095edcf1ae5cfc09" name="a9b61065c8203ed68095edcf1ae5cfc09"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9b61065c8203ed68095edcf1ae5cfc09">&#9670;&#160;</a></span>createBandParallelizationIndices()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::createBandParallelizationIndices </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numBands</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>bandGroupLowHighPlusOneIndices</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Create index vector which is used for band parallelization. </p>
+<p>@[in]param interBandGroupComm mpi communicator across band groups @[in]param numBands @[out]param bandGroupLowHighPlusOneIndices </p>
+
+</div>
+</div>
+<a id="aa26c95fb5d563176b7f5deb897febaa9" name="aa26c95fb5d563176b7f5deb897febaa9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa26c95fb5d563176b7f5deb897febaa9">&#9670;&#160;</a></span>createBoundingBoxForSphere()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::BoundingBox&lt; 3 &gt; dftfe::dftUtils::createBoundingBoxForSphere </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Point&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>center</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>sphereRadius</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Create bounding box around a sphere. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">sphere</td><td>center </td></tr>
+    <tr><td class="paramname">sphere</td><td>radius </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>bounding box </dd></dl>
+
+</div>
+</div>
+<a id="aa4eb730fa103524c924c0e0860ade0b8" name="aa4eb730fa103524c924c0e0860ade0b8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa4eb730fa103524c924c0e0860ade0b8">&#9670;&#160;</a></span>createKpointParallelizationIndices()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::createKpointParallelizationIndices </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interKptPoolComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberIndices</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>kptGroupLowHighPlusOneIndices</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad782f8ca76042839b133fb34ad6ec681" name="ad782f8ca76042839b133fb34ad6ec681"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad782f8ca76042839b133fb34ad6ec681">&#9670;&#160;</a></span>cross_product()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::cross_product </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>b</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>crossProductVector</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Calculates cross product of two vectors. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">a</td><td>first vector </td></tr>
+    <tr><td class="paramname">b</td><td>second vector </td></tr>
+    <tr><td class="paramname">crossProductVector</td><td>cross product of a and b </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>void </dd></dl>
+
+</div>
+</div>
+<a id="af6662a00711ddc0f6bc8e37ab112ed5d" name="af6662a00711ddc0f6bc8e37ab112ed5d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af6662a00711ddc0f6bc8e37ab112ed5d">&#9670;&#160;</a></span>DeclExceptionMsg() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dftUtils::DeclExceptionMsg </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ExcInternalError</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">&quot;DFT-FE internal error.&quot;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Exception handler for DFT-FE internal error. </p>
+
+</div>
+</div>
+<a id="adfc4fda60705bb297d20f1ed78ec2155" name="adfc4fda60705bb297d20f1ed78ec2155"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adfc4fda60705bb297d20f1ed78ec2155">&#9670;&#160;</a></span>DeclExceptionMsg() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dftfe::dftUtils::DeclExceptionMsg </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ExcNotImplementedYet</a></td>          <td class="paramname"><span class="paramname">, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">&quot;This <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">functionality</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">is</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">not</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">implemented</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">yet</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">or</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">not</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">needed</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">to</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">be</a> implemented.&quot;</td>          <td class="paramname"><span class="paramname"></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Exception handler for not implemented functionality. </p>
+
+</div>
+</div>
+<a id="a2a7c59f741f731f16db9771b470e66c7" name="a2a7c59f741f731f16db9771b470e66c7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2a7c59f741f731f16db9771b470e66c7">&#9670;&#160;</a></span>dgesv_()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::dgesv_ </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>NRHS</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LDA</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>IPIV</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>B</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>LDB</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>INFO</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a41080f57d452717c89539d41150c991b" name="a41080f57d452717c89539d41150c991b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a41080f57d452717c89539d41150c991b">&#9670;&#160;</a></span>getCompositeGeneratorVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftUtils::getCompositeGeneratorVal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>a0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>power</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Calculates value of composite generator. </p>
+
+</div>
+</div>
+<a id="aeac281264238a68abaf9dd7be44a6d3e" name="aeac281264238a68abaf9dd7be44a6d3e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeac281264238a68abaf9dd7be44a6d3e">&#9670;&#160;</a></span>getFractionalCoordinates()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::dftUtils::getFractionalCoordinates </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>latticeVectorsFlattened</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>coordWithRespectToCellCorner</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a3b1d6099a85fe1168b8f7fd56b1a646d" name="a3b1d6099a85fe1168b8f7fd56b1a646d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3b1d6099a85fe1168b8f7fd56b1a646d">&#9670;&#160;</a></span>getPartialOccupancy()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftUtils::getPartialOccupancy </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>eigenValue</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>kb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>T</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Calculates partial occupancy of the atomic orbital using Fermi-Dirac smearing. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">eigenValue</td><td></td></tr>
+    <tr><td class="paramname">fermiEnergy</td><td></td></tr>
+    <tr><td class="paramname">kb</td><td>Boltzmann constant </td></tr>
+    <tr><td class="paramname">T</td><td>smearing temperature </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>double The partial occupancy of the orbital </dd></dl>
+
+</div>
+</div>
+<a id="aca959162fdbd949b5a6c8a24b5ff452f" name="aca959162fdbd949b5a6c8a24b5ff452f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aca959162fdbd949b5a6c8a24b5ff452f">&#9670;&#160;</a></span>getPartialOccupancyDer()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftUtils::getPartialOccupancyDer </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>eigenValue</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>kb</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>T</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Calculates the derivative of the partial occupancy of the atomic orbital with respect to (x=eigenvalue-fermiEnergy) using Fermi-Dirac smearing. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">eigenValue</td><td></td></tr>
+    <tr><td class="paramname">fermiEnergy</td><td></td></tr>
+    <tr><td class="paramname">kb</td><td>Boltzmann constant </td></tr>
+    <tr><td class="paramname">T</td><td>smearing temperature </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>double The partial occupancy derivative of the orbital </dd></dl>
+
+</div>
+</div>
+<a id="ab276c85aa00451fe23367a4bda8b48c2" name="ab276c85aa00451fe23367a4bda8b48c2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab276c85aa00451fe23367a4bda8b48c2">&#9670;&#160;</a></span>moveFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::moveFile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>old_name</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>new_name</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Move/rename checkpoint file. </p>
+
+</div>
+</div>
+<a id="aa50216d4c39752e65055aff5ec377421" name="aa50216d4c39752e65055aff5ec377421"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa50216d4c39752e65055aff5ec377421">&#9670;&#160;</a></span>printCurrentMemoryUsage()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::printCurrentMemoryUsage </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>message</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Wrapper to print current memory usage (prints only the maximum across mpiComm) using PetscMemoryGetCurrentUsage. </p>
+<p>@[in]param mpiComm mpi communicator across which the memory printing will be synchronized @[in]param message message to be printed alongwith the memory usage </p>
+
+</div>
+</div>
+<a id="a8c6d0d0249775853719a1e599f8fa707" name="a8c6d0d0249775853719a1e599f8fa707"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8c6d0d0249775853719a1e599f8fa707">&#9670;&#160;</a></span>readFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::readFile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numColumns</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Read from file containing only double data in columns. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">numColumns</td><td>number of data columsn in the file to be read </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">data</td><td>output double data in [rows][columns] format </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">fileName</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a9cd072ebfa9f0046d25fb14684398796" name="a9cd072ebfa9f0046d25fb14684398796"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9cd072ebfa9f0046d25fb14684398796">&#9670;&#160;</a></span>readPsiFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::dftUtils::readPsiFile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numColumns</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Read from file containing only double data in columns. </p>
+
+</div>
+</div>
+<a id="aa5f6ccd68e9c4b58e055d60cf7d639fc" name="aa5f6ccd68e9c4b58e055d60cf7d639fc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa5f6ccd68e9c4b58e055d60cf7d639fc">&#9670;&#160;</a></span>readRelaxationFlagsFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::readRelaxationFlagsFile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numColumns</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>forceData</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Read from file containing only integer data in columns. </p>
+
+</div>
+</div>
+<a id="ab40366b16eed96067c605074c9ed4f07" name="ab40366b16eed96067c605074c9ed4f07"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab40366b16eed96067c605074c9ed4f07">&#9670;&#160;</a></span>smearedCharge()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftUtils::smearedCharge </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a46110cc38e1a2d4cccfa5fcad5969791" name="a46110cc38e1a2d4cccfa5fcad5969791"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a46110cc38e1a2d4cccfa5fcad5969791">&#9670;&#160;</a></span>smearedChargeDr()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftUtils::smearedChargeDr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a15c9bd0524aa6c965278c90c8ff0d18c" name="a15c9bd0524aa6c965278c90c8ff0d18c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a15c9bd0524aa6c965278c90c8ff0d18c">&#9670;&#160;</a></span>smearedPot()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftUtils::smearedPot </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a209b19b28e8259ac7e0cd5dcc99704ac" name="a209b19b28e8259ac7e0cd5dcc99704ac"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a209b19b28e8259ac7e0cd5dcc99704ac">&#9670;&#160;</a></span>smearedPotDr()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::dftUtils::smearedPotDr </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>r</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>rc</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1f7afbc91240286b736b7d5b8b44114c" name="a1f7afbc91240286b736b7d5b8b44114c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1f7afbc91240286b736b7d5b8b44114c">&#9670;&#160;</a></span>transformDomainBoundingVectors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::transformDomainBoundingVectors </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>domainBoundingVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>deformationGradient</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Applies an affine transformation to the domain bounding vectors. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">d_domainBoundingVectors</td><td>the bounding vectors of the domain given as a 2d array </td></tr>
+    <tr><td class="paramname">deformationGradient</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>void. </dd></dl>
+
+</div>
+</div>
+<a id="afbe78d7b628af457584ee707df366389" name="afbe78d7b628af457584ee707df366389"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afbe78d7b628af457584ee707df366389">&#9670;&#160;</a></span>verifyCheckpointFileExists()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::verifyCheckpointFileExists </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>filename</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Verify if checkpoint file exists. </p>
+
+</div>
+</div>
+<a id="a9ba81968d244114bab6bbaccbe64bdfd" name="a9ba81968d244114bab6bbaccbe64bdfd"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9ba81968d244114bab6bbaccbe64bdfd">&#9670;&#160;</a></span>writeDataIntoFile() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::writeDataIntoFile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Write data into file containing only double data in rows and columns. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">data</td><td>input double data in [rows][columns] format </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">fileName</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ab7d8213bb53782772df6daaaddcc3fc5" name="ab7d8213bb53782772df6daaaddcc3fc5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab7d8213bb53782772df6daaaddcc3fc5">&#9670;&#160;</a></span>writeDataIntoFile() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::writeDataIntoFile </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Write data into file containing only double data in rows and columns. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">data</td><td>input double data in [rows][columns] format </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">fileName</td><td></td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpi_comm_parent</td><td>parent communicator </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ab2d0c7684eb485e417ddfb8a1c945836" name="ab2d0c7684eb485e417ddfb8a1c945836"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab2d0c7684eb485e417ddfb8a1c945836">&#9670;&#160;</a></span>writeDataVTUParallelLowestPoolId()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::dftUtils::writeDataVTUParallelLowestPoolId </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandler</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DataOut&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dataOut</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interpoolcomm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>folderName</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>fileName</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Writes to vtu file only from the lowest pool id. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">dataOut</td><td>DataOut class object </td></tr>
+    <tr><td class="paramname">mpiCommParent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramname">mpiCommDomain</td><td>mpi communicator of domain decomposition inside each pool </td></tr>
+    <tr><td class="paramname">interpoolcomm</td><td>mpi communicator across k point pools </td></tr>
+    <tr><td class="paramname">interBandGroupComm</td><td>mpi communicator across band groups </td></tr>
+    <tr><td class="paramname">fileName</td><td></td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
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diff --git a/namespacedftfe_1_1eshelby_tensor.html b/namespacedftfe_1_1eshelby_tensor.html
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1eshelby_tensor.html">eshelbyTensor</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::eshelbyTensor Namespace Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>The functions in this namespace contain the expressions for the various terms of the configurational force (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) for both periodic (see Eq. 38) and non-periodic (see Eqs. 28-29) case.  
+<a href="#details">More...</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:ae4943ba115afd83f3e7a0025780a2b3b" id="r_ae4943ba115afd83f3e7a0025780a2b3b"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#ae4943ba115afd83f3e7a0025780a2b3b">getPhiExtEshelbyTensor</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiExt</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiExt</a>)</td></tr>
+<tr class="separator:ae4943ba115afd83f3e7a0025780a2b3b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a398a9349d9d31e7b17b86dbc80d25125" id="r_a398a9349d9d31e7b17b86dbc80d25125"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a398a9349d9d31e7b17b86dbc80d25125">getVselfBallEshelbyTensor</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradVself</a>)</td></tr>
+<tr class="separator:a398a9349d9d31e7b17b86dbc80d25125"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a632760011a8dc6401a95e074ad6cddcc" id="r_a632760011a8dc6401a95e074ad6cddcc"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a632760011a8dc6401a95e074ad6cddcc">getVselfBallEshelbyTensor</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradVself</a>)</td></tr>
+<tr class="memdesc:a632760011a8dc6401a95e074ad6cddcc"><td class="mdescLeft">&#160;</td><td class="mdescRight">Eshelby tensor corresponding to nuclear self energy.  <br /></td></tr>
+<tr class="separator:a632760011a8dc6401a95e074ad6cddcc"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:aa5eed0a1e4289ecfd22f664d3cd2ce95"><td class="mdescLeft">&#160;</td><td class="mdescRight">All-electron electrostatic part of the Eshelby tensor.  <br /></td></tr>
+<tr class="separator:aa5eed0a1e4289ecfd22f664d3cd2ce95"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af5829f7396d35efb69917e608caedf5d" id="r_af5829f7396d35efb69917e608caedf5d"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af5829f7396d35efb69917e608caedf5d">getELocXcEshelbyTensor</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a7912d60631352c04fdc4ce430fa04e51">gradRho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">exc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRho</a>)</td></tr>
+<tr class="memdesc:af5829f7396d35efb69917e608caedf5d"><td class="mdescLeft">&#160;</td><td class="mdescRight">exchange-correlation part of the ELoc Eshelby tensor  <br /></td></tr>
+<tr class="separator:af5829f7396d35efb69917e608caedf5d"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af556efee5e4f8140193f973cb6f47eff" id="r_af556efee5e4f8140193f973cb6f47eff"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af556efee5e4f8140193f973cb6f47eff">getELocPspEshelbyTensor</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pseudoVLoc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phiExt</a>)</td></tr>
+<tr class="memdesc:af556efee5e4f8140193f973cb6f47eff"><td class="mdescLeft">&#160;</td><td class="mdescRight">psp part of the ELoc Eshelby tensor  <br /></td></tr>
+<tr class="separator:af556efee5e4f8140193f973cb6f47eff"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:acb8868b38c81bb95905042fcc488a132" id="r_acb8868b38c81bb95905042fcc488a132"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#acb8868b38c81bb95905042fcc488a132">getFPSPLocal</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; <a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradPseudoVLoc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradPhiExt</a>)</td></tr>
+<tr class="memdesc:acb8868b38c81bb95905042fcc488a132"><td class="mdescLeft">&#160;</td><td class="mdescRight">Local pseudopotential force contribution.  <br /></td></tr>
+<tr class="separator:acb8868b38c81bb95905042fcc488a132"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2bd9402ed74fe001f8c3bb6b7b9db768" id="r_a2bd9402ed74fe001f8c3bb6b7b9db768"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a2bd9402ed74fe001f8c3bb6b7b9db768">getFNonlinearCoreCorrection</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vxc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCore</a>)</td></tr>
+<tr class="memdesc:a2bd9402ed74fe001f8c3bb6b7b9db768"><td class="mdescLeft">&#160;</td><td class="mdescRight">Nonlocal core correction pseudopotential force contribution.  <br /></td></tr>
+<tr class="separator:a2bd9402ed74fe001f8c3bb6b7b9db768"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a917d8da89f1bff8bb3283d29ba407705" id="r_a917d8da89f1bff8bb3283d29ba407705"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a917d8da89f1bff8bb3283d29ba407705">getFNonlinearCoreCorrection</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCore</a>)</td></tr>
+<tr class="memdesc:a917d8da89f1bff8bb3283d29ba407705"><td class="mdescLeft">&#160;</td><td class="mdescRight">Nonlocal core correction pseudopotential force contribution.  <br /></td></tr>
+<tr class="separator:a917d8da89f1bff8bb3283d29ba407705"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>The functions in this namespace contain the expressions for the various terms of the configurational force (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) for both periodic (see Eq. 38) and non-periodic (see Eqs. 28-29) case. </p>
+<p>Basically, the configurational force is the Gateaux derivative of the Kohn-Sham saddle point problem with respect to perturbations of the underlying space due to generic generator (which can be affine perturbation in case of stress computation or an atom centered generator with a compact support for computing the forces). The terms in the configurational force can be grouped into two types: one type can be written as contraction of Eshelby tensors (second order tensor) with the gradient of the Generator. Another type involves contraction of first order tensors with the Generator. The functions in this class provide expressions for the left side of the contraction operation- the second order Eshelby tensors (denoted by E*) and the first order force tensors (denoted by F*). General nomenclature of the input arguments: a) phiTot- total electrostatic potential b) phiExt- sum of electrostatic potential from all nuclear charges c) rho- electron density d) gradRho- gradient of electron density e) exc- exchange correlation energy f) derExcGradRho- derivative of exc with gradient of rho g) psiBegin- begin iterator to vector eigenvectors stored as a flattened array over k points and number of eigenvectors for each k point (periodic case has complex valued eigenvectors which is why dealii::Tensor&lt;1,2,dealii::VectorizedArray&lt;double&gt; is used in functions for periodic case) h) gradPsiBegin- gradient of eigenvectors i) eigenValues- Kohn sham grounstate eigenvalues stored in a vector. For periodic problems with multiple k points the outer vector should be over k points j) tVal- smearing temperature in K k) pseudoVLoc- local part of the pseudopotential l) gradPseudoVLoc- gradient of local part of pseudopotential m) ZetaDeltaV- nonlocal pseudowavefunctions times deltaV (see Eq. 11 in <a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) n) gradZetaDeltaV- gradient of ZetaDeltaV o) projectorKetTimesPsiTimesV- nonlocal pseudopotential projector ket times eigenvectors which are precomputed. The nonlocal pseudopotential constants are also multiplied to this quantity. (see Eq. 11 in <a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>)</p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Function Documentation</h2>
+<a id="aa5eed0a1e4289ecfd22f664d3cd2ce95" name="aa5eed0a1e4289ecfd22f664d3cd2ce95"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa5eed0a1e4289ecfd22f664d3cd2ce95">&#9670;&#160;</a></span>getEElectroEshelbyTensor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensor::getEElectroEshelbyTensor </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiTot</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradPhiTot</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rho</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>All-electron electrostatic part of the Eshelby tensor. </p>
+
+</div>
+</div>
+<a id="af556efee5e4f8140193f973cb6f47eff" name="af556efee5e4f8140193f973cb6f47eff"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af556efee5e4f8140193f973cb6f47eff">&#9670;&#160;</a></span>getELocPspEshelbyTensor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensor::getELocPspEshelbyTensor </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>pseudoVLoc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiExt</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>psp part of the ELoc Eshelby tensor </p>
+
+</div>
+</div>
+<a id="af5829f7396d35efb69917e608caedf5d" name="af5829f7396d35efb69917e608caedf5d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af5829f7396d35efb69917e608caedf5d">&#9670;&#160;</a></span>getELocXcEshelbyTensor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensor::getELocXcEshelbyTensor </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>exc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRho</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>exchange-correlation part of the ELoc Eshelby tensor </p>
+
+</div>
+</div>
+<a id="a917d8da89f1bff8bb3283d29ba407705" name="a917d8da89f1bff8bb3283d29ba407705"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a917d8da89f1bff8bb3283d29ba407705">&#9670;&#160;</a></span>getFNonlinearCoreCorrection() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensor::getFNonlinearCoreCorrection </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCore</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Nonlocal core correction pseudopotential force contribution. </p>
+
+</div>
+</div>
+<a id="a2bd9402ed74fe001f8c3bb6b7b9db768" name="a2bd9402ed74fe001f8c3bb6b7b9db768"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2bd9402ed74fe001f8c3bb6b7b9db768">&#9670;&#160;</a></span>getFNonlinearCoreCorrection() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensor::getFNonlinearCoreCorrection </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vxc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCore</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Nonlocal core correction pseudopotential force contribution. </p>
+
+</div>
+</div>
+<a id="acb8868b38c81bb95905042fcc488a132" name="acb8868b38c81bb95905042fcc488a132"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acb8868b38c81bb95905042fcc488a132">&#9670;&#160;</a></span>getFPSPLocal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensor::getFPSPLocal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>rho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradPseudoVLoc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradPhiExt</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Local pseudopotential force contribution. </p>
+
+</div>
+</div>
+<a id="ae4943ba115afd83f3e7a0025780a2b3b" name="ae4943ba115afd83f3e7a0025780a2b3b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae4943ba115afd83f3e7a0025780a2b3b">&#9670;&#160;</a></span>getPhiExtEshelbyTensor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensor::getPhiExtEshelbyTensor </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>phiExt</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradPhiExt</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Eshelby tensor from sum of electrostatic potential from all nuclear charges (only used for testing purpose) </p>
+
+</div>
+</div>
+<a id="a398a9349d9d31e7b17b86dbc80d25125" name="a398a9349d9d31e7b17b86dbc80d25125"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a398a9349d9d31e7b17b86dbc80d25125">&#9670;&#160;</a></span>getVselfBallEshelbyTensor() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensor::getVselfBallEshelbyTensor </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradVself</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+<p>Eshelby tensor corresponding to nuclear self energy (only used for testing purpose) </p>
+
+</div>
+</div>
+<a id="a632760011a8dc6401a95e074ad6cddcc" name="a632760011a8dc6401a95e074ad6cddcc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a632760011a8dc6401a95e074ad6cddcc">&#9670;&#160;</a></span>getVselfBallEshelbyTensor() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 2, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::eshelbyTensor::getVselfBallEshelbyTensor </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradVself</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Eshelby tensor corresponding to nuclear self energy. </p>
+
+</div>
+</div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1eshelby_tensor_s_p.html">eshelbyTensorSP</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::eshelbyTensorSP Namespace Reference</div></div>
+</div><!--header-->
+<div class="contents">
+
+<p>The functions in this namespace contain the expressions for the various terms of the configurational force (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) for both periodic and non-periodic case.  
+<a href="#details">More...</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:aca6760ff37ac8ce369016a1d4fed25b4" id="r_aca6760ff37ac8ce369016a1d4fed25b4"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aca6760ff37ac8ce369016a1d4fed25b4">getELocXcEshelbyTensor</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84a843a28dfdc5b2d5463ba2a7b83fdec7c">rho</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoSpin0</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoSpin1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">exc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin0</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin1</a>)</td></tr>
+<tr class="memdesc:aca6760ff37ac8ce369016a1d4fed25b4"><td class="mdescLeft">&#160;</td><td class="mdescRight">exchange-correlation and psp part of the ELoc Eshelby tensor  <br /></td></tr>
+<tr class="separator:aca6760ff37ac8ce369016a1d4fed25b4"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af4ce2768abbdf57cad862817e9da5c98" id="r_af4ce2768abbdf57cad862817e9da5c98"><td class="memItemLeft" align="right" valign="top">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af4ce2768abbdf57cad862817e9da5c98">getFNonlinearCoreCorrection</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vxcSpin0</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">vxcSpin1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin0</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">derExcGradRhoSpin1</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">gradRhoCore</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hessianRhoCore</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isXCGGA</a>)</td></tr>
+<tr class="memdesc:af4ce2768abbdf57cad862817e9da5c98"><td class="mdescLeft">&#160;</td><td class="mdescRight">Nonlocal core correction pseudopotential force contribution.  <br /></td></tr>
+<tr class="separator:af4ce2768abbdf57cad862817e9da5c98"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>The functions in this namespace contain the expressions for the various terms of the configurational force (<a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) for both periodic and non-periodic case. </p>
+<p>The functions in this namespace are similar to the ones in eshelbyTensor.h except the ones here are specialized for spin polarized case. Spin0 and Spin1 refer to up and down spins respectively. General nomenclature of the input arguments: a) phiTot- total electrostatic potential b) phiExt- sum of electrostatic potential from all nuclear charges c) rho- electron density d) gradRho- gradient of electron density e) exc- exchange correlation energy f) derExcGradRho- derivative of exc with gradient of rho g) psiBegin- begin iterator to vector eigenvectors stored as a flattened array over k points and number of eigenvectors for each k point (periodic case has complex valued eigenvectors which is why dealii::Tensor&lt;1,2,dealii::VectorizedArray&lt;double&gt; is used in functions for periodic case) h) gradPsiBegin- gradient of eigenvectors i) eigenValues- Kohn sham grounstate eigenvalues stored in a vector. For periodic problems with multiple k points the outer vector should be over k points j) tVal- smearing temperature in K k) pseudoVLoc- local part of the pseuodopotential l) gradPseudoVLoc- gradient of local part of pseudopotential m) ZetaDeltaV- nonlocal pseudowavefunctions times deltaV (see Eq. 11 in <a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>) n) gradZetaDeltaV- gradient of ZetaDeltaV o) projectorKetTimesPsiTimesV- nonlocal pseudopotential projector ket times eigenvectors which are precomputed. The nonlocal pseudopotential constants are also multiplied to this quantity. (see Eq. 11 in <a href="https://link.aps.org/doi/10.1103/PhysRevB.97.165132">https://link.aps.org/doi/10.1103/PhysRevB.97.165132</a>)</p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Function Documentation</h2>
+<a id="aca6760ff37ac8ce369016a1d4fed25b4" name="aca6760ff37ac8ce369016a1d4fed25b4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aca6760ff37ac8ce369016a1d4fed25b4">&#9670;&#160;</a></span>getELocXcEshelbyTensor()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensorSP::getELocXcEshelbyTensor </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rho</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoSpin1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>exc</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRhoSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRhoSpin1</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>exchange-correlation and psp part of the ELoc Eshelby tensor </p>
+
+</div>
+</div>
+<a id="af4ce2768abbdf57cad862817e9da5c98" name="af4ce2768abbdf57cad862817e9da5c98"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af4ce2768abbdf57cad862817e9da5c98">&#9670;&#160;</a></span>getFNonlinearCoreCorrection()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; dftfe::eshelbyTensorSP::getFNonlinearCoreCorrection </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vxcSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>vxcSpin1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRhoSpin0</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>derExcGradRhoSpin1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 1, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>gradRhoCore</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Tensor&lt; 2, 3, dealii::VectorizedArray&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>hessianRhoCore</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isXCGGA</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Nonlocal core correction pseudopotential force contribution. </p>
+
+</div>
+</div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1force.html">force</a></li>  </ul>
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+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::force Namespace Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a294d942d6dd7f9cc3b96a52ca8a2cf22" id="r_a294d942d6dd7f9cc3b96a52ca8a2cf22"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </td></tr>
+<tr class="memitem:a294d942d6dd7f9cc3b96a52ca8a2cf22"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a294d942d6dd7f9cc3b96a52ca8a2cf22">wfcContractionsForceKernelsAllH</a> (std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureId</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nlpspQuadratureId</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>, std::shared_ptr&lt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">oncvClassPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">spinPolarizedFlag</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">spinIndex</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">eigenValuesH</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">partialOccupanciesH</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">kPointCoordinates</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MLoc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numCells</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuads</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numQuadsNLP</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">eshelbyTensorQuadValuesH</a>, <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattenedH</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isPsp</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">isFloatingChargeForces</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">addEk</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="separator:a294d942d6dd7f9cc3b96a52ca8a2cf22"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Function Documentation</h2>
+<a id="a294d942d6dd7f9cc3b96a52ca8a2cf22" name="a294d942d6dd7f9cc3b96a52ca8a2cf22"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a294d942d6dd7f9cc3b96a52ca8a2cf22">&#9670;&#160;</a></span>wfcContractionsForceKernelsAllH()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::force::wfcContractionsForceKernelsAllH </td>
+          <td>(</td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1basis_1_1_f_e_basis_operations.html">dftfe::basis::FEBasisOperations</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>basisOperationsPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>densityQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>nlpspQuadratureId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>BLASWrapperPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt;</td>          <td class="paramname"><span class="paramname"><em>oncvClassPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
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+        </tr>
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+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
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+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1linear_algebra.html">linearAlgebra</a></li>  </ul>
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+<a href="#nested-classes">Classes</a> &#124;
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::linearAlgebra Namespace Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">BLASWrapper</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_3_01dftfe_1_1utils_1_1_memory_space_1_1_h_o_s_t_01_4.html">BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">An class template to encapsulate a MultiVector. A MultiVector is a collection of <picture><source srcset="form_22_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$N$" src="form_22.png"/></picture> vectors belonging to the same finite-dimensional vector space, where usual notion of vector size denotes the dimension of the vector space. Note that this in the mathematical sense and not in the sense of an multi-dimensional array.The MultiVector is stored contiguously with the vector index being the fastest index, or in other words a matrix of size <picture><source srcset="form_23_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M \times N$" src="form_23.png"/></picture> in row major format with <picture><source srcset="form_24_dark.png" media="(prefers-color-scheme: dark)"/><img class="formulaInl" alt="$M $" src="form_24.png"/></picture> denoting the dimension of the vector space (size of individual vector).  <a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a80a955ddf22b83a2c100b958504010f2" id="r_a80a955ddf22b83a2c100b958504010f2"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">utils::MemorySpace</a> memorySpace&gt; </td></tr>
+<tr class="memitem:a80a955ddf22b83a2c100b958504010f2"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a80a955ddf22b83a2c100b958504010f2">createMultiVectorFromDealiiPartitioner</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Utilities::MPI::Partitioner &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a> numVectors, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">multiVector</a>)</td></tr>
+<tr class="separator:a80a955ddf22b83a2c100b958504010f2"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Function Documentation</h2>
+<a id="a80a955ddf22b83a2c100b958504010f2" name="a80a955ddf22b83a2c100b958504010f2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a80a955ddf22b83a2c100b958504010f2">&#9670;&#160;</a></span>createMultiVectorFromDealiiPartitioner()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebra::createMultiVectorFromDealiiPartitioner </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Utilities::MPI::Partitioner &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>partitioner</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a576159ff5163d650fdf5bc5e75d35597">size_type</a></td>          <td class="paramname"><span class="paramname"><em>numVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">MultiVector</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>multiVector</em></span>&#160;)</td>
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+  <div class="headertitle"><div class="title">dftfe::linearAlgebraOperations Namespace Reference</div></div>
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+<p>Contains linear algebra functions used in the implementation of an eigen solver.  
+<a href="#details">More...</a></p>
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe_1_1linear_algebra_operations_1_1internal" id="r_namespacedftfe_1_1linear_algebra_operations_1_1internal"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html">internal</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1linear_algebra_operations_1_1internal"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains internal functions used in linearAlgebraOperations. <br /></td></tr>
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+Functions</h2></td></tr>
+<tr class="memitem:a23f3bab0880944554667262d1ce5b359" id="r_a23f3bab0880944554667262d1ce5b359"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a23f3bab0880944554667262d1ce5b359">inverse</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *A, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N)</td></tr>
+<tr class="memdesc:a23f3bab0880944554667262d1ce5b359"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute inverse of serial matrix using LAPACK LU factorization.  <br /></td></tr>
+<tr class="separator:a23f3bab0880944554667262d1ce5b359"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a322502c3bf760cabc91854f8331fa71e" id="r_a322502c3bf760cabc91854f8331fa71e"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </td></tr>
+<tr class="memitem:a322502c3bf760cabc91854f8331fa71e"><td class="memTemplItemLeft" align="right" valign="top">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a322502c3bf760cabc91854f8331fa71e">lanczosLowerUpperBoundEigenSpectrum</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Y</a>, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a322502c3bf760cabc91854f8331fa71e"><td class="mdescLeft">&#160;</td><td class="mdescRight">Calculates an estimate of lower and upper bounds of a matrix using k-step Lanczos method.  <br /></td></tr>
+<tr class="separator:a322502c3bf760cabc91854f8331fa71e"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a11c562ce1dd29e6ab95d6087d8f125b7" id="r_a11c562ce1dd29e6ab95d6087d8f125b7"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </td></tr>
+<tr class="memitem:a11c562ce1dd29e6ab95d6087d8f125b7"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a11c562ce1dd29e6ab95d6087d8f125b7">chebyshevFilter</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Y</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> m, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> a0)</td></tr>
+<tr class="memdesc:a11c562ce1dd29e6ab95d6087d8f125b7"><td class="mdescLeft">&#160;</td><td class="mdescRight">Apply Chebyshev filter to a given subspace.  <br /></td></tr>
+<tr class="separator:a11c562ce1dd29e6ab95d6087d8f125b7"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7c42c60cf8378c3d8bdb8d2d6a97cf00" id="r_a7c42c60cf8378c3d8bdb8d2d6a97cf00"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </td></tr>
+<tr class="memitem:a7c42c60cf8378c3d8bdb8d2d6a97cf00"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a7c42c60cf8378c3d8bdb8d2d6a97cf00">gramSchmidtOrthogonalization</a> (T *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>)</td></tr>
+<tr class="memdesc:a7c42c60cf8378c3d8bdb8d2d6a97cf00"><td class="mdescLeft">&#160;</td><td class="mdescRight">Orthogonalize given subspace using GramSchmidt orthogonalization.  <br /></td></tr>
+<tr class="separator:a7c42c60cf8378c3d8bdb8d2d6a97cf00"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a7fbcfc34fd019e4704b2a8ddf4b1bd94" id="r_a7fbcfc34fd019e4704b2a8ddf4b1bd94"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a7fbcfc34fd019e4704b2a8ddf4b1bd94">lowdenOrthogonalization</a> (std::vector&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a7fbcfc34fd019e4704b2a8ddf4b1bd94"><td class="mdescLeft">&#160;</td><td class="mdescRight">Orthogonalize given subspace using Lowden orthogonalization for double data-type (serial version using LAPACK)  <br /></td></tr>
+<tr class="separator:a7fbcfc34fd019e4704b2a8ddf4b1bd94"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aece2d5de1c664b00010ff47f5633e6af" id="r_aece2d5de1c664b00010ff47f5633e6af"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </td></tr>
+<tr class="memitem:aece2d5de1c664b00010ff47f5633e6af"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#aece2d5de1c664b00010ff47f5633e6af">pseudoGramSchmidtOrthogonalization</a> (<a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>, T *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">useMixedPrec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:aece2d5de1c664b00010ff47f5633e6af"><td class="mdescLeft">&#160;</td><td class="mdescRight">Orthogonalize given subspace using Pseudo-Gram-Schmidt orthogonalization (serial version using LAPACK, parallel version using ScaLAPACK)  <br /></td></tr>
+<tr class="separator:aece2d5de1c664b00010ff47f5633e6af"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a1e50d3a2a5f747e04587bf6a651f97d4" id="r_a1e50d3a2a5f747e04587bf6a651f97d4"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </td></tr>
+<tr class="memitem:a1e50d3a2a5f747e04587bf6a651f97d4"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a1e50d3a2a5f747e04587bf6a651f97d4">rayleighRitzGEP</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>, <a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpaScala</a>, T *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberDofs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;eigenValues, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">useMixedPrec</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="memdesc:a1e50d3a2a5f747e04587bf6a651f97d4"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute Rayleigh-Ritz projection (serial version using LAPACK, parallel version using ScaLAPACK)  <br /></td></tr>
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+<tr class="memdesc:a2eb9fbf18509b95d0892fc25c7aa7496"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj.  <br /></td></tr>
+<tr class="separator:a2eb9fbf18509b95d0892fc25c7aa7496"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:acae01905e82bfa7979ef685989bf0f63" id="r_acae01905e82bfa7979ef685989bf0f63"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#acae01905e82bfa7979ef685989bf0f63">XtHX</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberComponents</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberLocalDofs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>, <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">projHamPar</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:acae01905e82bfa7979ef685989bf0f63"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj.  <br /></td></tr>
+<tr class="separator:acae01905e82bfa7979ef685989bf0f63"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6999b6c6820532b37a4716a01c53e365" id="r_a6999b6c6820532b37a4716a01c53e365"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a6999b6c6820532b37a4716a01c53e365">XtHXMixedPrec</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorMatrix</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">singlePrecComponents</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberLocalDofs</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommDomain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>, <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">projHamPar</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:a6999b6c6820532b37a4716a01c53e365"><td class="mdescLeft">&#160;</td><td class="mdescRight">Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj.  <br /></td></tr>
+<tr class="separator:a6999b6c6820532b37a4716a01c53e365"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Contains linear algebra functions used in the implementation of an eigen solver. </p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri, Sambit Das </dd></dl>
+</div><h2 class="groupheader">Function Documentation</h2>
+<a id="a11c562ce1dd29e6ab95d6087d8f125b7" name="a11c562ce1dd29e6ab95d6087d8f125b7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a11c562ce1dd29e6ab95d6087d8f125b7">&#9670;&#160;</a></span>chebyshevFilter()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::chebyshevFilter </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>b</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>a0</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Apply Chebyshev filter to a given subspace. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">operatorMatrix</td><td>An object which has access to the given matrix </td></tr>
+    <tr><td class="paramdir">[in,out]</td><td class="paramname">X</td><td>Given subspace as a dealii array representing multiple fields as a flattened array. In-place update of the given subspace. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberComponents</td><td>Number of multiple-fields </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">m</td><td>Chebyshev polynomial degree </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">a</td><td>lower bound of unwanted spectrum </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">b</td><td>upper bound of unwanted spectrum </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">a0</td><td>lower bound of wanted spectrum </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a1a9d6fec142e95c8885cd2e4f2ddc697" name="a1a9d6fec142e95c8885cd2e4f2ddc697"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1a9d6fec142e95c8885cd2e4f2ddc697">&#9670;&#160;</a></span>computeEigenResidualNorm()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::computeEigenResidualNorm </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>residualNorm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute residual norm associated with eigenValue problem of the given operator. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">operatorMatrix</td><td>An object which has access to the given matrix </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">X</td><td>Given subspace as STL vector of dealii vectors </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">eigenValues</td><td>eigenValues of the operator </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommParent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommDomain</td><td>domain decomposition communicator </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">residualNorms</td><td>of the eigen Value problem </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a9012f161a67342f72010e3e47e661c85" name="a9012f161a67342f72010e3e47e661c85"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a9012f161a67342f72010e3e47e661c85">&#9670;&#160;</a></span>densityMatrixEigenBasisFirstOrderResponse()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::densityMatrixEigenBasisFirstOrderResponse </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberLocalDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>fermiEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>densityMatDerFermiEnergy</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaScala</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute first order response in density matrix with respect to perturbation in the Hamiltonian. Perturbation is computed in the eigenbasis. </p>
+
+</div>
+</div>
+<a id="a7c42c60cf8378c3d8bdb8d2d6a97cf00" name="a7c42c60cf8378c3d8bdb8d2d6a97cf00"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7c42c60cf8378c3d8bdb8d2d6a97cf00">&#9670;&#160;</a></span>gramSchmidtOrthogonalization()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::gramSchmidtOrthogonalization </td>
+          <td>(</td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Orthogonalize given subspace using GramSchmidt orthogonalization. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in,out]</td><td class="paramname">X</td><td>Given subspace as flattened array of multi-vectors. In-place update of the given subspace </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberComponents</td><td>Number of multiple-fields </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiComm</td><td>global communicator </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a23f3bab0880944554667262d1ce5b359" name="a23f3bab0880944554667262d1ce5b359"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a23f3bab0880944554667262d1ce5b359">&#9670;&#160;</a></span>inverse()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::inverse </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>A</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute inverse of serial matrix using LAPACK LU factorization. </p>
+
+</div>
+</div>
+<a id="a322502c3bf760cabc91854f8331fa71e" name="a322502c3bf760cabc91854f8331fa71e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a322502c3bf760cabc91854f8331fa71e">&#9670;&#160;</a></span>lanczosLowerUpperBoundEigenSpectrum()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T , <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> memorySpace&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::linearAlgebraOperations::lanczosLowerUpperBoundEigenSpectrum </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>BLASWrapperPtr</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a>&lt; T, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Z</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Calculates an estimate of lower and upper bounds of a matrix using k-step Lanczos method. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">operatorMatrix</td><td>An object which has access to the given matrix </td></tr>
+    <tr><td class="paramname">vect</td><td>A dummy vector </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>std::pair&lt;double,double&gt; An estimate of the lower and upper bound of the given matrix </dd></dl>
+
+</div>
+</div>
+<a id="a7fbcfc34fd019e4704b2a8ddf4b1bd94" name="a7fbcfc34fd019e4704b2a8ddf4b1bd94"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7fbcfc34fd019e4704b2a8ddf4b1bd94">&#9670;&#160;</a></span>lowdenOrthogonalization()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::linearAlgebraOperations::lowdenOrthogonalization </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Orthogonalize given subspace using Lowden orthogonalization for double data-type (serial version using LAPACK) </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in,out]</td><td class="paramname">X</td><td>Given subspace as flattened array of multi-vectors. In-place update of the given subspace </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberComponents</td><td>Number of multiple-fields </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiComm</td><td>global communicator </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>flag indicating success/failure. 1 for failure, 0 for success </dd></dl>
+
+</div>
+</div>
+<a id="aece2d5de1c664b00010ff47f5633e6af" name="aece2d5de1c664b00010ff47f5633e6af"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aece2d5de1c664b00010ff47f5633e6af">&#9670;&#160;</a></span>pseudoGramSchmidtOrthogonalization()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::linearAlgebraOperations::pseudoGramSchmidtOrthogonalization </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaScala</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useMixedPrec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Orthogonalize given subspace using Pseudo-Gram-Schmidt orthogonalization (serial version using LAPACK, parallel version using ScaLAPACK) </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in,out]</td><td class="paramname">X</td><td>Given subspace as flattened array of multi-vectors. In-place update of the given subspace </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberComponents</td><td>Number of multiple-fields </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommParent</td><td>parent communicator </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">interBandGroupComm</td><td>interpool communicator for parallelization over band groups </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiComm</td><td>domain decomposition communicator</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>flag indicating success/failure. 1 for failure, 0 for success </dd></dl>
+
+</div>
+</div>
+<a id="a6d413e7fa9852584fe53464b4c52b917" name="a6d413e7fa9852584fe53464b4c52b917"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6d413e7fa9852584fe53464b4c52b917">&#9670;&#160;</a></span>rayleighRitz()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::rayleighRitz </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaScala</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>doCommAfterBandParal</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute Rayleigh-Ritz projection (serial version using LAPACK, parallel version using ScaLAPACK) </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">operatorMatrix</td><td>An object which has access to the given matrix </td></tr>
+    <tr><td class="paramdir">[in,out]</td><td class="paramname">X</td><td>Given subspace as flattened array of multi-vectors. In-place rotated subspace </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberComponents</td><td>Number of vectors </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommParent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">interBandGroupComm</td><td>interpool communicator for parallelization over band groups </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommDomain</td><td>domain decomposition communicator </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">eigenValues</td><td>of the Projected Hamiltonian </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a1e50d3a2a5f747e04587bf6a651f97d4" name="a1e50d3a2a5f747e04587bf6a651f97d4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1e50d3a2a5f747e04587bf6a651f97d4">&#9670;&#160;</a></span>rayleighRitzGEP()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::rayleighRitzGEP </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaScala</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useMixedPrec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute Rayleigh-Ritz projection (serial version using LAPACK, parallel version using ScaLAPACK) </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">operatorMatrix</td><td>An object which has access to the given matrix </td></tr>
+    <tr><td class="paramdir">[in,out]</td><td class="paramname">X</td><td>Given subspace as flattened array of multi-vectors. In-place rotated subspace </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberComponents</td><td>Number of vectors </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommDomain</td><td>parent communicator </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">interBandGroupComm</td><td>interpool communicator for parallelization over band groups </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommDomain</td><td>domain decomposition communicator </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">eigenValues</td><td>of the Projected Hamiltonian </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a6fecb8b6d7675660b6d9591ae7da2060" name="a6fecb8b6d7675660b6d9591ae7da2060"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6fecb8b6d7675660b6d9591ae7da2060">&#9670;&#160;</a></span>rayleighRitzGEPSpectrumSplitDirect()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::rayleighRitzGEPSpectrumSplitDirect </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaScala</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberCoreStates</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useMixedPrec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute Rayleigh-Ritz projection in case of spectrum split using direct diagonalization (serial version using LAPACK, parallel version using ScaLAPACK) </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">operatorMatrix</td><td>An object which has access to the given matrix </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">X</td><td>Given subspace as flattened array of multi-vectors. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">Y</td><td>rotated subspace of top states </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberComponents</td><td>Number of vectors </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberCoreStates</td><td>Number of core states to be used for spectrum splitting </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommParent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">interBandGroupComm</td><td>interpool communicator for parallelization over band groups </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommDomain</td><td>domain decomposition communicator </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">eigenValues</td><td>of the Projected Hamiltonian </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ae4021b3e2cbeae96bdbe4ca9ea11405b" name="ae4021b3e2cbeae96bdbe4ca9ea11405b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae4021b3e2cbeae96bdbe4ca9ea11405b">&#9670;&#160;</a></span>rayleighRitzSpectrumSplitDirect()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::rayleighRitzSpectrumSplitDirect </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1elpa_scala_manager.html">elpaScalaManager</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaScala</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberCoreStates</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useMixedPrec</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>eigenValues</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute Rayleigh-Ritz projection in case of spectrum split using direct diagonalization (serial version using LAPACK, parallel version using ScaLAPACK) </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">operatorMatrix</td><td>An object which has access to the given matrix </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">X</td><td>Given subspace as flattened array of multi-vectors. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">Y</td><td>rotated subspace of top states </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberComponents</td><td>Number of vectors </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">numberCoreStates</td><td>Number of core states to be used for spectrum splitting </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommParent</td><td>parent mpi communicator </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">interBandGroupComm</td><td>interpool communicator for parallelization over band groups </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">mpiCommDomain</td><td>domain decomposition communicator </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">eigenValues</td><td>of the Projected Hamiltonian </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a2eb9fbf18509b95d0892fc25c7aa7496" name="a2eb9fbf18509b95d0892fc25c7aa7496"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2eb9fbf18509b95d0892fc25c7aa7496">&#9670;&#160;</a></span>XtHX() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::XtHX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberLocalDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>ProjHam</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">X</td><td>Vector of Vectors containing multi-wavefunction fields </td></tr>
+    <tr><td class="paramname">numberComponents</td><td>number of wavefunctions associated with a given node </td></tr>
+    <tr><td class="paramname">ProjMatrix</td><td>projected small matrix </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="acae01905e82bfa7979ef685989bf0f63" name="acae01905e82bfa7979ef685989bf0f63"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acae01905e82bfa7979ef685989bf0f63">&#9670;&#160;</a></span>XtHX() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::XtHX </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberLocalDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>projHamPar</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>onlyHPrimePartForFirstOrderDensityMatResponse</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">X</td><td>Vector of Vectors containing multi-wavefunction fields </td></tr>
+    <tr><td class="paramname">numberComponents</td><td>number of wavefunctions associated with a given node </td></tr>
+    <tr><td class="paramname">processGrid</td><td>two-dimensional processor grid corresponding to the parallel projHamPar </td></tr>
+    <tr><td class="paramname">projHamPar</td><td>parallel ScaLAPACKMatrix which stores the computed projection of the operation into the given subspace </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a6999b6c6820532b37a4716a01c53e365" name="a6999b6c6820532b37a4716a01c53e365"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6999b6c6820532b37a4716a01c53e365">&#9670;&#160;</a></span>XtHXMixedPrec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::XtHXMixedPrec </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>operatorMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalNumberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>singlePrecComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberLocalDofs</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommDomain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; <a class="el" href="namespacedftfe_1_1data_types.html#ae16b50f6fbf917006c2e4078cf81e274">dataTypes::number</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>projHamPar</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>onlyHPrimePartForFirstOrderDensityMatResponse</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Compute projection of the operator into a subspace spanned by a given orthogonal basis HProjConj=X^{T}*HConj*XConj. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">X</td><td>Vector of Vectors containing multi-wavefunction fields </td></tr>
+    <tr><td class="paramname">totalNumberComponents</td><td>number of wavefunctions associated with a given node </td></tr>
+    <tr><td class="paramname">singlePrecComponents</td><td>number of wavecfuntions starting from the first for which the project Hamiltionian block will be computed in single procession. However the cross blocks will still be computed in double precision. </td></tr>
+    <tr><td class="paramname">processGrid</td><td>two-dimensional processor grid corresponding to the parallel projHamPar </td></tr>
+    <tr><td class="paramname">projHamPar</td><td>parallel ScaLAPACKMatrix which stores the computed projection of the operation into the given subspace </td></tr>
+  </table>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1linear_algebra_operations.html">linearAlgebraOperations</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html">internal</a></li>  </ul>
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+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::linearAlgebraOperations::internal Namespace Reference</div></div>
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+<p>Contains internal functions used in linearAlgebraOperations.  
+<a href="#details">More...</a></p>
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+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:af89cc23ee6f73c883aa9118a960de7a3" id="r_af89cc23ee6f73c883aa9118a960de7a3"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#af89cc23ee6f73c883aa9118a960de7a3">setupELPAHandleParameters</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;mpi_communicator, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGridCommunicatorActive</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">na</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nev</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpaHandle</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
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+<tr class="memdesc:a0bdaa7479769cdd6a30ab41d702f1fb9"><td class="mdescLeft">&#160;</td><td class="mdescRight">Wrapper function to create a two dimensional processor grid for a square matrix in dftfe::ScaLAPACKMatrix storage format.  <br /></td></tr>
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+<tr class="memitem:afaed6d79685ef81cd4312ed4ac61c158"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#afaed6d79685ef81cd4312ed4ac61c158">createGlobalToLocalIdMapsScaLAPACKMat</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mat</a>, std::unordered_map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">globalToLocalRowIdMap</a>, std::unordered_map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">globalToLocalColumnIdMap</a>)</td></tr>
+<tr class="memdesc:afaed6d79685ef81cd4312ed4ac61c158"><td class="mdescLeft">&#160;</td><td class="mdescRight">Creates global row/column id to local row/column ids for dftfe::ScaLAPACKMatrix.  <br /></td></tr>
+<tr class="separator:afaed6d79685ef81cd4312ed4ac61c158"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:abbb04264506d10f84faf370ff41e9622" id="r_abbb04264506d10f84faf370ff41e9622"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </td></tr>
+<tr class="memitem:abbb04264506d10f84faf370ff41e9622"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#abbb04264506d10f84faf370ff41e9622">sumAcrossInterCommScaLAPACKMat</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mat</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">interComm</a>)</td></tr>
+<tr class="memdesc:abbb04264506d10f84faf370ff41e9622"><td class="mdescLeft">&#160;</td><td class="mdescRight">Mpi all reduce of ScaLAPACKMat across a given inter communicator. Used for band parallelization.  <br /></td></tr>
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+<tr class="memdesc:a2558aa96842fff7e5a16c12a5bc92d23"><td class="mdescLeft">&#160;</td><td class="mdescRight">MPI_Bcast of ScaLAPACKMat across a given inter communicator from a given broadcast root. Used for band parallelization.  <br /></td></tr>
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+<tr class="separator:a7374662bbb8cb4f1f06934af68f1b9d8"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a88f2d97c179cd7082c44efd4bfc8a7db"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a68bad9fd7afb389abf78b37629efd9e5"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a0905baf1d7c457180580c64f1a57d2ed"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:afbf8d821857e0f111897ecdb8ce4db5a"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#afbf8d821857e0f111897ecdb8ce4db5a">subspaceRotationSpectrumSplitMixedPrec</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> T *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">X</a>, T *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">Y</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArrayLocalSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">numberTopVectors</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">QMat</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">QMatTranspose</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>)</td></tr>
+<tr class="memdesc:afbf8d821857e0f111897ecdb8ce4db5a"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes Y^{T}=Q*X^{T}.  <br /></td></tr>
+<tr class="separator:afbf8d821857e0f111897ecdb8ce4db5a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a23ba10da48e0fb28d232bee3c9df411f" id="r_a23ba10da48e0fb28d232bee3c9df411f"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">TLowPrec</a> &gt; </td></tr>
+<tr class="memitem:a23ba10da48e0fb28d232bee3c9df411f"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="#a23ba10da48e0fb28d232bee3c9df411f">subspaceRotationCGSMixedPrec</a> (T *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArray</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">subspaceVectorsArrayLocalSize</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">processGrid</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;interBandGroupComm, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiComm</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatPar</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rotationMatTranspose</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">doCommAfterBandParal</a>=<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a>)</td></tr>
+<tr class="memdesc:a23ba10da48e0fb28d232bee3c9df411f"><td class="mdescLeft">&#160;</td><td class="mdescRight">Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Q is rotationMatPar (N x N).  <br /></td></tr>
+<tr class="separator:a23ba10da48e0fb28d232bee3c9df411f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Contains internal functions used in linearAlgebraOperations. </p>
+<dl class="section author"><dt>Author</dt><dd>Sambit Das </dd></dl>
+</div><h2 class="groupheader">Function Documentation</h2>
+<a id="a2558aa96842fff7e5a16c12a5bc92d23" name="a2558aa96842fff7e5a16c12a5bc92d23"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2558aa96842fff7e5a16c12a5bc92d23">&#9670;&#160;</a></span>broadcastAcrossInterCommScaLAPACKMat()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::broadcastAcrossInterCommScaLAPACKMat </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>mat</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>broadcastRoot</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>MPI_Bcast of ScaLAPACKMat across a given inter communicator from a given broadcast root. Used for band parallelization. </p>
+
+</div>
+</div>
+<a id="afaed6d79685ef81cd4312ed4ac61c158" name="afaed6d79685ef81cd4312ed4ac61c158"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afaed6d79685ef81cd4312ed4ac61c158">&#9670;&#160;</a></span>createGlobalToLocalIdMapsScaLAPACKMat()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::createGlobalToLocalIdMapsScaLAPACKMat </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>mat</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::unordered_map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>globalToLocalRowIdMap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::unordered_map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>globalToLocalColumnIdMap</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates global row/column id to local row/column ids for dftfe::ScaLAPACKMatrix. </p>
+
+</div>
+</div>
+<a id="a6a31afb29381fc4e6b6fcefccaaedd17" name="a6a31afb29381fc4e6b6fcefccaaedd17"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6a31afb29381fc4e6b6fcefccaaedd17">&#9670;&#160;</a></span>createProcessGridRectangularMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::createProcessGridRectangularMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a></td>          <td class="paramname"><span class="paramname"><em>sizeRows</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a></td>          <td class="paramname"><span class="paramname"><em>sizeColumns</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Wrapper function to create a two dimensional processor grid for a rectangular matrix in dftfe::ScaLAPACKMatrix storage format. </p>
+
+</div>
+</div>
+<a id="a0bdaa7479769cdd6a30ab41d702f1fb9" name="a0bdaa7479769cdd6a30ab41d702f1fb9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0bdaa7479769cdd6a30ab41d702f1fb9">&#9670;&#160;</a></span>createProcessGridSquareMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::createProcessGridSquareMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a></td>          <td class="paramname"><span class="paramname"><em>size</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>useOnlyThumbRule</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Wrapper function to create a two dimensional processor grid for a square matrix in dftfe::ScaLAPACKMatrix storage format. </p>
+
+</div>
+</div>
+<a id="a7374662bbb8cb4f1f06934af68f1b9d8" name="a7374662bbb8cb4f1f06934af68f1b9d8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7374662bbb8cb4f1f06934af68f1b9d8">&#9670;&#160;</a></span>fillParallelOverlapMatrix()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::fillParallelOverlapMatrix </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>XLocalSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>overlapMatPar</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes Sc=X^{T}*Xc and stores in a parallel ScaLAPACK matrix. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Sc is the overlapMatPar. </p>
+<p>The overlap matrix computation and filling is done in a blocked approach which avoids creation of full serial overlap matrix memory, and also avoids creation of another full X memory. </p>
+
+</div>
+</div>
+<a id="a88f2d97c179cd7082c44efd4bfc8a7db" name="a88f2d97c179cd7082c44efd4bfc8a7db"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a88f2d97c179cd7082c44efd4bfc8a7db">&#9670;&#160;</a></span>fillParallelOverlapMatrixMixedPrec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">TLowPrec</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::fillParallelOverlapMatrixMixedPrec </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>XLocalSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>overlapMatPar</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes Sc=X^{T}*Xc and stores in a parallel ScaLAPACK matrix. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Sc is the overlapMatPar. </p>
+<p>The overlap matrix computation and filling is done in a blocked approach which avoids creation of full serial overlap matrix memory, and also avoids creation of another full X memory. </p>
+
+</div>
+</div>
+<a id="a735a697df81b760e87196b3e137420e8" name="a735a697df81b760e87196b3e137420e8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a735a697df81b760e87196b3e137420e8">&#9670;&#160;</a></span>scaleScaLAPACKMat()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::scaleScaLAPACKMat </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>mat</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> T</td>          <td class="paramname"><span class="paramname"><em>scalar</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>scale a ScaLAPACKMat with a scalar </p>
+
+</div>
+</div>
+<a id="af89cc23ee6f73c883aa9118a960de7a3" name="af89cc23ee6f73c883aa9118a960de7a3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#af89cc23ee6f73c883aa9118a960de7a3">&#9670;&#160;</a></span>setupELPAHandleParameters()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::setupELPAHandleParameters </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>processGridCommunicatorActive</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>na</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>nev</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">elpa_t</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>elpaHandle</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>setup ELPA parameters. </p>
+
+</div>
+</div>
+<a id="a68bad9fd7afb389abf78b37629efd9e5" name="a68bad9fd7afb389abf78b37629efd9e5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a68bad9fd7afb389abf78b37629efd9e5">&#9670;&#160;</a></span>subspaceRotation()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::subspaceRotation </td>
+          <td>(</td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>subspaceVectorsArray</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>subspaceVectorsArrayLocalSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rotationMatPar</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>rotationMatTranspose</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isRotationMatLowerTria</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>doCommAfterBandParal</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Q is rotationMatPar (N x N). </p>
+<p>The subspace rotation inside this function is done in a blocked approach which avoids creation of full serial rotation matrix memory, and also avoids creation of another full subspaceVectorsArray memory. subspaceVectorsArrayLocalSize=N*M </p>
+
+</div>
+</div>
+<a id="a23ba10da48e0fb28d232bee3c9df411f" name="a23ba10da48e0fb28d232bee3c9df411f"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a23ba10da48e0fb28d232bee3c9df411f">&#9670;&#160;</a></span>subspaceRotationCGSMixedPrec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">TLowPrec</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::subspaceRotationCGSMixedPrec </td>
+          <td>(</td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>subspaceVectorsArray</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>subspaceVectorsArrayLocalSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rotationMatPar</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>rotationMatTranspose</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>doCommAfterBandParal</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Q is rotationMatPar (N x N). </p>
+<p>The subspace rotation inside this function is done in a blocked approach which avoids creation of full serial rotation matrix memory, and also avoids creation of another full subspaceVectorsArray memory. subspaceVectorsArrayLocalSize=N*M </p>
+
+</div>
+</div>
+<a id="a6d03dd66f5aaf2768bc1af6f8362cf3d" name="a6d03dd66f5aaf2768bc1af6f8362cf3d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6d03dd66f5aaf2768bc1af6f8362cf3d">&#9670;&#160;</a></span>subspaceRotationMixedPrec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">TLowPrec</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::subspaceRotationMixedPrec </td>
+          <td>(</td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>subspaceVectorsArray</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>subspaceVectorsArrayLocalSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>rotationMatPar</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>rotationMatTranspose</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>doCommAfterBandParal</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">true</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Q is rotationMatPar (N x N). </p>
+<p>The subspace rotation inside this function is done in a blocked approach which avoids creation of full serial rotation matrix memory, and also avoids creation of another full subspaceVectorsArray memory. subspaceVectorsArrayLocalSize=N*M </p>
+
+</div>
+</div>
+<a id="a0905baf1d7c457180580c64f1a57d2ed" name="a0905baf1d7c457180580c64f1a57d2ed"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0905baf1d7c457180580c64f1a57d2ed">&#9670;&#160;</a></span>subspaceRotationSpectrumSplit()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::subspaceRotationSpectrumSplit </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>subspaceVectorsArrayLocalSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberTopVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>QMat</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>QMatTranspose</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes Y^{T}=Q*X^{T}. </p>
+<p>X^{T} is stored in the column major format (N x M). Q is extracted from the supplied QMat as Q=QMat{1:numberTopVectors}. If QMat is in column major format set QMatTranspose=false, otherwise set to true if in row major format. The dimensions (in row major format) of QMat could be either a) (N x numberTopVectors) or b) (N x N) where numberTopVectors!=N. In this case it is assumed that Q is stored in the first numberTopVectors columns of QMat. The subspace rotation inside this function is done in a blocked approach which avoids creation of full serial rotation matrix memory, and also avoids creation of another full X memory. subspaceVectorsArrayLocalSize=N*M </p>
+
+</div>
+</div>
+<a id="afbf8d821857e0f111897ecdb8ce4db5a" name="afbf8d821857e0f111897ecdb8ce4db5a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#afbf8d821857e0f111897ecdb8ce4db5a">&#9670;&#160;</a></span>subspaceRotationSpectrumSplitMixedPrec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T , <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">TLowPrec</a> &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::subspaceRotationSpectrumSplitMixedPrec </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> T *</td>          <td class="paramname"><span class="paramname"><em>X</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">T *</td>          <td class="paramname"><span class="paramname"><em>Y</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>subspaceVectorsArrayLocalSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>N</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numberTopVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interBandGroupComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiComm</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>QMat</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>QMatTranspose</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Computes Y^{T}=Q*X^{T}. </p>
+<p>X^{T} is stored in the column major format (N x M). Q is extracted from the supplied QMat as Q=QMat{1:numberTopVectors}. If QMat is in column major format set QMatTranspose=false, otherwise set to true if in row major format. The dimensions (in row major format) of QMat could be either a) (N x numberTopVectors) or b) (N x N) where numberTopVectors!=N. In this case it is assumed that Q is stored in the first numberTopVectors columns of QMat. The subspace rotation inside this function is done in a blocked approach which avoids creation of full serial rotation matrix memory, and also avoids creation of another full X memory. subspaceVectorsArrayLocalSize=N*M </p>
+
+</div>
+</div>
+<a id="abbb04264506d10f84faf370ff41e9622" name="abbb04264506d10f84faf370ff41e9622"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abbb04264506d10f84faf370ff41e9622">&#9670;&#160;</a></span>sumAcrossInterCommScaLAPACKMat()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::linearAlgebraOperations::internal::sumAcrossInterCommScaLAPACKMat </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>processGrid</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>mat</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>interComm</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Mpi all reduce of ScaLAPACKMat across a given inter communicator. Used for band parallelization. </p>
+
+</div>
+</div>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
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+  <ul>
+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1mesh_gen_utils.html">meshGenUtils</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::meshGenUtils Namespace Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a04c37654934c494e6bbd51777bcc8446" id="r_a04c37654934c494e6bbd51777bcc8446"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a04c37654934c494e6bbd51777bcc8446">cross_product</a> (std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">a</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">b</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">crossProduct</a>)</td></tr>
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+<tr class="separator:a4c04260faf47b3fc3b2990ca52b2ebf2"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:a7ba642c4d16ac2399e72ac5ad50112ff"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a93d6f8f8f6598611e357f7d3d32c090c" id="r_a93d6f8f8f6598611e357f7d3d32c090c"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a93d6f8f8f6598611e357f7d3d32c090c">markPeriodicFacesNonOrthogonal</a> (dealii::Triangulation&lt; 3, 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">triangulation</a>, std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">latticeVectors</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpiCommParent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>)</td></tr>
+<tr class="separator:a93d6f8f8f6598611e357f7d3d32c090c"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Function Documentation</h2>
+<a id="a4c04260faf47b3fc3b2990ca52b2ebf2" name="a4c04260faf47b3fc3b2990ca52b2ebf2"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4c04260faf47b3fc3b2990ca52b2ebf2">&#9670;&#160;</a></span>computeOffsetVectors()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshGenUtils::computeOffsetVectors </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>latticeVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::Tensor&lt; 1, 3 &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>offsetVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
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+</div>
+</div>
+<a id="a8cd97500e6d1b1fcf250a0069bd68eb8" name="a8cd97500e6d1b1fcf250a0069bd68eb8"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8cd97500e6d1b1fcf250a0069bd68eb8">&#9670;&#160;</a></span>computePeriodicFaceNormals()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshGenUtils::computePeriodicFaceNormals </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>latticeVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>periodicFaceNormals</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<a id="a04c37654934c494e6bbd51777bcc8446" name="a04c37654934c494e6bbd51777bcc8446"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a04c37654934c494e6bbd51777bcc8446">&#9670;&#160;</a></span>cross_product()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshGenUtils::cross_product </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>b</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>crossProduct</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
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+<a id="a526475d2e36bd9b6df44f734ede9ebbc" name="a526475d2e36bd9b6df44f734ede9ebbc"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a526475d2e36bd9b6df44f734ede9ebbc">&#9670;&#160;</a></span>getCosineAngle() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::meshGenUtils::getCosineAngle </td>
+          <td>(</td>
+          <td class="paramtype">dealii::Tensor&lt; 1, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Vector1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Vector2</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<a id="a7ba642c4d16ac2399e72ac5ad50112ff" name="a7ba642c4d16ac2399e72ac5ad50112ff"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7ba642c4d16ac2399e72ac5ad50112ff">&#9670;&#160;</a></span>getCosineAngle() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
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+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::meshGenUtils::getCosineAngle </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Vector1</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>Vector2</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+</div>
+<a id="a93d6f8f8f6598611e357f7d3d32c090c" name="a93d6f8f8f6598611e357f7d3d32c090c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a93d6f8f8f6598611e357f7d3d32c090c">&#9670;&#160;</a></span>markPeriodicFacesNonOrthogonal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::meshGenUtils::markPeriodicFacesNonOrthogonal </td>
+          <td>(</td>
+          <td class="paramtype">dealii::Triangulation&lt; 3, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>triangulation</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>latticeVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpiCommParent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>dftParams</em></span>&#160;)</td>
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+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<li class="navelem"><a class="el" href="namespacedftfe.html">dftfe</a></li><li class="navelem"><a class="el" href="namespacedftfe_1_1pseudo_utils.html">pseudoUtils</a></li>  </ul>
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+<a href="#nested-classes">Classes</a> &#124;
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+  <div class="headertitle"><div class="title">dftfe::pseudoUtils Namespace Reference</div></div>
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+<p>wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag  
+<a href="#details">More...</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">struct &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="structdftfe_1_1pseudo_utils_1_1_element.html">Element</a></td></tr>
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+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
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+<tr class="separator:ab994c096d849a2c2ea597c48cd3120ad"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aade7fcbd6b4fce4925871823d2b76127" id="r_aade7fcbd6b4fce4925871823d2b76127"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aade7fcbd6b4fce4925871823d2b76127">convertCartesianToSpherical</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">x</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>)</td></tr>
+<tr class="separator:aade7fcbd6b4fce4925871823d2b76127"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag </p>
+<p>The functionality reads a file containing list of pseudopotential files in upf format and converts into into dftfe format -via- xml file format</p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri </dd></dl>
+</div><h2 class="groupheader">Function Documentation</h2>
+<a id="a553b785560dfddab9f1716e5d0f1d595" name="a553b785560dfddab9f1716e5d0f1d595"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a553b785560dfddab9f1716e5d0f1d595">&#9670;&#160;</a></span>convert()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; dftfe::pseudoUtils::convert </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>file</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string &amp;</td>          <td class="paramname"><span class="paramname"><em>dftfeScratchFolderName</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>verbosity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a></td>          <td class="paramname"><span class="paramname"><em>natomTypes</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>pseudoTestsFlag</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aade7fcbd6b4fce4925871823d2b76127" name="aade7fcbd6b4fce4925871823d2b76127"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aade7fcbd6b4fce4925871823d2b76127">&#9670;&#160;</a></span>convertCartesianToSpherical()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::convertCartesianToSpherical </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>r</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>theta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>phi</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a632cef0d925994de3ee116e41bd113a4" name="a632cef0d925994de3ee116e41bd113a4"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a632cef0d925994de3ee116e41bd113a4">&#9670;&#160;</a></span>exchangeLocalList()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::exchangeLocalList </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>masterNodeIdList</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>globalMasterNodeIdList</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numMeshPartitions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab7952c0e9cd4cf03cf387aded99fc5d7" name="ab7952c0e9cd4cf03cf387aded99fc5d7"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab7952c0e9cd4cf03cf387aded99fc5d7">&#9670;&#160;</a></span>exchangeNumberingMap()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::exchangeNumberingMap </td>
+          <td>(</td>
+          <td class="paramtype">std::map&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>localMap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>numMeshPartitions</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_communicator</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a92c8700497662dd7074f4ada5f245a3a" name="a92c8700497662dd7074f4ada5f245a3a"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a92c8700497662dd7074f4ada5f245a3a">&#9670;&#160;</a></span>getRadialFunctionVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::getRadialFunctionVal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>radialCoordinate</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>splineVal</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> alglib::spline1dinterpolant *</td>          <td class="paramname"><span class="paramname"><em>spline</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ab994c096d849a2c2ea597c48cd3120ad" name="ab994c096d849a2c2ea597c48cd3120ad"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab994c096d849a2c2ea597c48cd3120ad">&#9670;&#160;</a></span>getSphericalHarmonicVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::getSphericalHarmonicVal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>theta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>phi</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>l</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>m</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>sphericalHarmonicVal</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac8685a900ed9ef8301bb7a892df2179b" name="ac8685a900ed9ef8301bb7a892df2179b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac8685a900ed9ef8301bb7a892df2179b">&#9670;&#160;</a></span>pseudoPotentialToDftfeParser()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::pseudoUtils::pseudoPotentialToDftfeParser </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_out</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>verbosity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>nlccFlag</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>socFlag</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>pawFlag</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="adcd1e13d9f23318a856d7fd419cec9de" name="adcd1e13d9f23318a856d7fd419cec9de"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#adcd1e13d9f23318a856d7fd419cec9de">&#9670;&#160;</a></span>xmlNodeChildCount()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::pseudoUtils::xmlNodeChildCount </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; std::string &gt;</td>          <td class="paramname"><span class="paramname"><em>tag_name</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a75a8233dcc3a128d15abdf3533c83049" name="a75a8233dcc3a128d15abdf3533c83049"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a75a8233dcc3a128d15abdf3533c83049">&#9670;&#160;</a></span>XmlTagReaderAttr()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::XmlTagReaderAttr </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; std::string &gt;</td>          <td class="paramname"><span class="paramname"><em>tag_name</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::string &gt; *</td>          <td class="paramname"><span class="paramname"><em>attr_type</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a41aa029491b427fc0b872524d4d09f14">&#9670;&#160;</a></span>XmlTagReaderMain()</h2>
+
+<div class="memitem">
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+          <td class="memname">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; dftfe::pseudoUtils::XmlTagReaderMain </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; std::string &gt;</td>          <td class="paramname"><span class="paramname"><em>tag_name</em>, </span></td>
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+        <tr>
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+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em></span>&#160;)</td>
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+
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+</div>
+<a id="a34d23bb0ab288d03aaaf3fb428ccb113" name="a34d23bb0ab288d03aaaf3fb428ccb113"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a34d23bb0ab288d03aaaf3fb428ccb113">&#9670;&#160;</a></span>xmltoCoreDensityFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::xmltoCoreDensityFile </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_out</em></span>&#160;)</td>
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+      </table>
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+</div>
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+<h2 class="memtitle"><span class="permalink"><a href="#a7183d2fd2951b1888a6ec155323f5527">&#9670;&#160;</a></span>xmltoDenomFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::xmltoDenomFile </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_out</em></span>&#160;)</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#aa0bd155b029e18c2a87b2cfd258f31e5">&#9670;&#160;</a></span>xmltoDensityFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::xmltoDensityFile </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_out</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="acf9b5d684bea023db3e8521b757ebaaa" name="acf9b5d684bea023db3e8521b757ebaaa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#acf9b5d684bea023db3e8521b757ebaaa">&#9670;&#160;</a></span>xmltoLocalPotential()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::xmltoLocalPotential </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_out</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a79681219fa8dee1a8417571d1a04ab4b" name="a79681219fa8dee1a8417571d1a04ab4b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a79681219fa8dee1a8417571d1a04ab4b">&#9670;&#160;</a></span>xmltoOrbitalFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::xmltoOrbitalFile </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_out</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abbb6b8ca243c6057166cb3199d2f895e" name="abbb6b8ca243c6057166cb3199d2f895e"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abbb6b8ca243c6057166cb3199d2f895e">&#9670;&#160;</a></span>xmltoProjectorFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::xmltoProjectorFile </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_out</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1518b8505a8bc835eb318a24167cceee" name="a1518b8505a8bc835eb318a24167cceee"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1518b8505a8bc835eb318a24167cceee">&#9670;&#160;</a></span>xmltoSummaryFile()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::pseudoUtils::xmltoSummaryFile </td>
+          <td>(</td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_in</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>file_path_out</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">dftfe::sphericalHarmonicUtils Namespace Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a3ae5ab3a86d4bd9a292de6aa296c5504" id="r_a3ae5ab3a86d4bd9a292de6aa296c5504"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a3ae5ab3a86d4bd9a292de6aa296c5504">getRadialFunctionVal</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">radialCoordinate</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">splineVal</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> alglib::spline1dinterpolant *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">spline</a>)</td></tr>
+<tr class="separator:a3ae5ab3a86d4bd9a292de6aa296c5504"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:ac399cab41887c46f0e0cb997bd88a9b5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a183c632ed23df58d62b186ea349207aa" id="r_a183c632ed23df58d62b186ea349207aa"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a183c632ed23df58d62b186ea349207aa">convertCartesianToSpherical</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">x</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>)</td></tr>
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+</table>
+<h2 class="groupheader">Function Documentation</h2>
+<a id="a183c632ed23df58d62b186ea349207aa" name="a183c632ed23df58d62b186ea349207aa"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a183c632ed23df58d62b186ea349207aa">&#9670;&#160;</a></span>convertCartesianToSpherical()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::sphericalHarmonicUtils::convertCartesianToSpherical </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>x</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>r</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>theta</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>phi</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
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+</div>
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+<a id="a3ae5ab3a86d4bd9a292de6aa296c5504" name="a3ae5ab3a86d4bd9a292de6aa296c5504"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a3ae5ab3a86d4bd9a292de6aa296c5504">&#9670;&#160;</a></span>getRadialFunctionVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::sphericalHarmonicUtils::getRadialFunctionVal </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>radialCoordinate</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>splineVal</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> alglib::spline1dinterpolant *</td>          <td class="paramname"><span class="paramname"><em>spline</em></span>&#160;)</td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
+  </tr>
+</table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ac399cab41887c46f0e0cb997bd88a9b5" name="ac399cab41887c46f0e0cb997bd88a9b5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ac399cab41887c46f0e0cb997bd88a9b5">&#9670;&#160;</a></span>getSphericalHarmonicVal()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>x</em></span></td><td>)</td>
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+
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+          <td class="memname">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; dftfe::utils::complexConj </td>
+          <td>(</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#af3493ccad6dd3f957073ac9035e0b0c5">&#9670;&#160;</a></span>conj() <span class="overload">[1/9]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<div class="memitem">
+<div class="memproto">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> dftfe::utils::conj </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> dftfe::utils::conj </td>
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+<div class="memitem">
+<div class="memproto">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
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+<div class="memitem">
+<div class="memproto">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
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+<div class="memitem">
+<div class="memproto">
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+
+<div class="memitem">
+<div class="memproto">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
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+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
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+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
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+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ad642a6592074ff59592a482383d19240" name="ad642a6592074ff59592a482383d19240"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad642a6592074ff59592a482383d19240">&#9670;&#160;</a></span>copyValue() <span class="overload">[6/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a52c374519930b83c7ee4f8fa15f6122d" name="a52c374519930b83c7ee4f8fa15f6122d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a52c374519930b83c7ee4f8fa15f6122d">&#9670;&#160;</a></span>copyValue() <span class="overload">[7/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a1ea0aa4dc8f973de69fffcb53eb6d100" name="a1ea0aa4dc8f973de69fffcb53eb6d100"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a1ea0aa4dc8f973de69fffcb53eb6d100">&#9670;&#160;</a></span>copyValue() <span class="overload">[8/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a5b54b8d954cf7f7a6fefce0adffc03ec" name="a5b54b8d954cf7f7a6fefce0adffc03ec"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a5b54b8d954cf7f7a6fefce0adffc03ec">&#9670;&#160;</a></span>copyValue() <span class="overload">[9/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a7cfc456950459801afaf21bf2b03e470" name="a7cfc456950459801afaf21bf2b03e470"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a7cfc456950459801afaf21bf2b03e470">&#9670;&#160;</a></span>copyValue() <span class="overload">[10/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a4854f3648ec34c4df9a4b546eade78c5" name="a4854f3648ec34c4df9a4b546eade78c5"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4854f3648ec34c4df9a4b546eade78c5">&#9670;&#160;</a></span>copyValue() <span class="overload">[11/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa62ba3f486de8602c6714ad814ac8b7d" name="aa62ba3f486de8602c6714ad814ac8b7d"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa62ba3f486de8602c6714ad814ac8b7d">&#9670;&#160;</a></span>copyValue() <span class="overload">[12/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae5dc95d6bd1ef5866f0ca72732da8952" name="ae5dc95d6bd1ef5866f0ca72732da8952"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae5dc95d6bd1ef5866f0ca72732da8952">&#9670;&#160;</a></span>copyValue() <span class="overload">[13/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aeab4326566543eb367099e762e65cd11" name="aeab4326566543eb367099e762e65cd11"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aeab4326566543eb367099e762e65cd11">&#9670;&#160;</a></span>copyValue() <span class="overload">[14/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a6b32016979c35c9db3ecc0d615da0f54" name="a6b32016979c35c9db3ecc0d615da0f54"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a6b32016979c35c9db3ecc0d615da0f54">&#9670;&#160;</a></span>copyValue() <span class="overload">[15/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a15c61796cb013d60792251b6ae98ad44" name="a15c61796cb013d60792251b6ae98ad44"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a15c61796cb013d60792251b6ae98ad44">&#9670;&#160;</a></span>copyValue() <span class="overload">[16/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a20f425804df75df7a9aa0adaf6d3e2f3" name="a20f425804df75df7a9aa0adaf6d3e2f3"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a20f425804df75df7a9aa0adaf6d3e2f3">&#9670;&#160;</a></span>copyValue() <span class="overload">[17/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a8c5170550280d38ca53ac66ea08ae986" name="a8c5170550280d38ca53ac66ea08ae986"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a8c5170550280d38ca53ac66ea08ae986">&#9670;&#160;</a></span>copyValue() <span class="overload">[18/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="ae069d8f151e70bc33d195047361b7109" name="ae069d8f151e70bc33d195047361b7109"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae069d8f151e70bc33d195047361b7109">&#9670;&#160;</a></span>copyValue() <span class="overload">[19/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="aa8ff6c588a5deeb8e4a64f67213b3de1" name="aa8ff6c588a5deeb8e4a64f67213b3de1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aa8ff6c588a5deeb8e4a64f67213b3de1">&#9670;&#160;</a></span>copyValue() <span class="overload">[20/20]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::copyValue </td>
+          <td>(</td>
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+          <td>(</td>
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+          <td></td>
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+          <td>(</td>
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+          <td>(</td>
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+          <td>(</td>
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+<div class="memitem">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> dftfe::utils::div </td>
+          <td>(</td>
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+          <td></td>
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+<div class="memproto">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> dftfe::utils::div </td>
+          <td>(</td>
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+<div class="memproto">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> dftfe::utils::div </td>
+          <td>(</td>
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+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
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+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuDoubleComplex</a> dftfe::utils::div </td>
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+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
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+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::utils::div </td>
+          <td>(</td>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
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+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> dftfe::utils::div </td>
+          <td>(</td>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
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+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> dftfe::utils::div </td>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
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+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a> dftfe::utils::div </td>
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+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> dftfe::utils::div </td>
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+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> dftfe::utils::div </td>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<div class="memitem">
+<div class="memproto">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::utils::imagPartDevice </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#aaacbda8d186e1962f22208254b090057">&#9670;&#160;</a></span>makeComplex() <span class="overload">[1/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> dftfe::utils::makeComplex </td>
+          <td>(</td>
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+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a></td>          <td class="paramname"><span class="paramname"><em>imagPart</em></span>&#160;)</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a8ac6e6cb2cd0588d689befc8ef434e04">&#9670;&#160;</a></span>makeComplex() <span class="overload">[2/2]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> dftfe::utils::makeComplex </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a></td>          <td class="paramname"><span class="paramname"><em>realPart</em>, </span></td>
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+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a></td>          <td class="paramname"><span class="paramname"><em>imagPart</em></span>&#160;)</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#ae0133aebc103be688f0bb66a8204e941">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[1/24]</span></h2>
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+      <table class="memname">
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#ac40d9c1e4801701da9b1696d2819a220">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[2/24]</span></h2>
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+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#aaa3f9c9491ab01be2f4d640b978ec3a2">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[4/24]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#aa2cd60a5b28347f01607d8b8624519a0">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[5/24]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a49256422281abd832bf025f9b3eec849">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[6/24]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a5b40c4124ecb41075e58807876c4da30">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[7/24]</span></h2>
+
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+<div class="memproto">
+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a4ba5fd4ed7fe3832648ce3396e43c950">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[8/24]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a94b19bd8c7f3f4e8559d086805b1b2ae">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[9/24]</span></h2>
+
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+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a04950f81160aea55fd7f1fbce050e957">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[10/24]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
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+
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+<table class="mlabels">
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+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+
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+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
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+      <table class="memname">
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+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a744e1645d9ef70875849ae6f4cdfd885">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[17/24]</span></h2>
+
+<div class="memitem">
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+<table class="mlabels">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a7bcf7b985ffed5cbcacbaf2891fb3823">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[18/24]</span></h2>
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+<div class="memproto">
+<table class="mlabels">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt; *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+        </tr>
+      </table>
+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#ac7a04746273fda89ec15451cc9e75f9c">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[20/24]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype">std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#ad038cfc024c68794ab17ad3733959c4e">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[21/24]</span></h2>
+
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+<div class="memproto">
+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<h2 class="memtitle"><span class="permalink"><a href="#adc50be81ab053cacbfc8d5b64183765b">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[22/24]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
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+  <td class="mlabels-left">
+      <table class="memname">
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+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+<h2 class="memtitle"><span class="permalink"><a href="#a97060128d2bcb54fe8953ca50a76cac5">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[23/24]</span></h2>
+
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+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> * dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *</td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+  </td>
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+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+</table>
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+<h2 class="memtitle"><span class="permalink"><a href="#ab163913b740eca35cca68a544f63b343">&#9670;&#160;</a></span>makeDataTypeDeviceCompatible() <span class="overload">[24/24]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::utils::makeDataTypeDeviceCompatible </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>a</em></span></td><td>)</td>
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+  </td>
+  <td class="mlabels-right">
+<span class="mlabels"><span class="mlabel">inline</span></span>  </td>
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+</table>
+</div><div class="memdoc">
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+<h2 class="memtitle"><span class="permalink"><a href="#ac07cb0a5493ca0895396e428081a1cfe">&#9670;&#160;</a></span>memoryStorageFromSTL()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> , <a class="el" href="#a70cf7f171e9701571a428ad0fa1bf341">utils::MemorySpace</a> memorySpaceDst&gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1utils_1_1_memory_storage.html">MemoryStorage</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">memorySpaceDst</a> &gt; dftfe::utils::memoryStorageFromSTL </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>src</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Create a MemoryStorage object from an input C++ STL vector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">src</td><td>Input C++ STL vector from which the MemoryStorage object is to be created </td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>A MemoryStorage object containing the data in the input C++ STL vector </dd></dl>
+<dl class="tparams"><dt>Template Parameters</dt><dd>
+  <table class="tparams">
+    <tr><td class="paramname">ValueType</td><td>Datatype of the underlying data in MemoryStorage as well as C++ STL vector (e.g., int, double, float, complex&lt;double&gt;, etc) </td></tr>
+    <tr><td class="paramname">memorySpaceDst</td><td>MemorySpace (e.g. HOST, DEVICE, HOST_PINNED, etc) where the output MemoryStorage object should reside </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
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+<div class="memitem">
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+          <td>(</td>
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+          <td>(</td>
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+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cuFloatComplex</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> dftfe::utils::sub </td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipDoubleComplex</a> dftfe::utils::sub </td>
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+<div class="memitem">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipFloatComplex</a> dftfe::utils::sub </td>
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+<div class="memitem">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::utils::sub </td>
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+<div class="memproto">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::utils::sub </td>
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+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__forceinline__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">__device__</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> dftfe::utils::sub </td>
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+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">long</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>b</em></span>&#160;)</td>
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+<div class="memproto">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::throwException </td>
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+          <td class="paramkey"></td>
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+          <td class="paramtype">std::string</td>          <td class="paramname"><span class="paramname"><em>msg</em><span class="paramdefsep"> = </span><span class="paramdefval">&quot;&quot;</span></span>&#160;)</td>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::utils::throwException </td>
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+        <tr>
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+<h2 class="memtitle"><span class="permalink"><a href="#ad21faec73a3e5d45d4493e0ded833787">&#9670;&#160;</a></span>DEVICEBLAS_OP_C <span class="overload">[1/2]</span></h2>
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+<div class="memitem">
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+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cublasOperation_t</a> dftfe::utils::DEVICEBLAS_OP_N = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">CUBLAS_OP_N</a></td>
+        </tr>
+      </table>
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+<div class="memproto">
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+      <table class="memname">
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+        </tr>
+      </table>
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+      <table class="memname">
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+
+<div class="memitem">
+<div class="memproto">
+<table class="mlabels">
+  <tr>
+  <td class="mlabels-left">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">hipblasOperation_t</a> dftfe::utils::DEVICEBLAS_OP_T = <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">HIPBLAS_OP_T</a></td>
+        </tr>
+      </table>
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+<div class="memitem">
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+      <table class="memname">
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cublasMath_t</a> dftfe::utils::DEVICEBLAS_TF32_TENSOR_OP_MATH</td>
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+</div><!--header-->
+<div class="contents">
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
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+<p>Contains generic utils functions related to custom partitioned flattened dealii vector.  
+<a href="#details">More...</a></p>
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+<tr class="separator:a2ddde54e6720c5a521c7c8ab57a0dfb1"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:ae9e994d96e1fbae2e10b12c1b77ed399"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:ad8be7e32b2490c9d3211293ea4367b7c"><td class="mdescLeft">&#160;</td><td class="mdescRight">Copies a single field component from a flattenedArray parallel distributed vector containing multiple component fields to a single field parallel distributed vector.  <br /></td></tr>
+<tr class="separator:ad8be7e32b2490c9d3211293ea4367b7c"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a0920ffac60d8dc52a5d0854f5a9a410b"><td class="mdescLeft">&#160;</td><td class="mdescRight">Copies to a flattenedArray parallel distributed vector containing multiple component fields from a single field parallel distributed vector.  <br /></td></tr>
+<tr class="separator:a0920ffac60d8dc52a5d0854f5a9a410b"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:ab5808aada14eb28ffc011775be52e072"><td class="mdescLeft">&#160;</td><td class="mdescRight">Copies to a flattenedArray stl vector containing multiple component fields from a single field parallel distributed vector.  <br /></td></tr>
+<tr class="separator:ab5808aada14eb28ffc011775be52e072"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a94de11beb762513ccc8a67a135488399" id="r_a94de11beb762513ccc8a67a135488399"><td class="memItemLeft" align="right" valign="top">std::pair&lt; dealii::Point&lt; 3 &gt;, dealii::Point&lt; 3 &gt; &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a94de11beb762513ccc8a67a135488399">createBoundingBoxTriaLocallyOwned</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler)</td></tr>
+<tr class="separator:a94de11beb762513ccc8a67a135488399"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:aef36d37d346a77547ebbfdad6ff975c9" id="r_aef36d37d346a77547ebbfdad6ff975c9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#aef36d37d346a77547ebbfdad6ff975c9">classifyInteriorSurfaceNodesInCell</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;matrix_free_data, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mfDofHandlerIndex</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nodesPerCellClassificationMap</a>)</td></tr>
+<tr class="separator:aef36d37d346a77547ebbfdad6ff975c9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:abe2433fc07b81e4cdfb66067f9264647" id="r_abe2433fc07b81e4cdfb66067f9264647"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#abe2433fc07b81e4cdfb66067f9264647">classifyInteriorSurfaceNodesInGlobalArray</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;matrix_free_data, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mfDofHandlerIndex</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nodesPerCellClassificationMap</a>, std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">globalArrayClassificationMap</a>)</td></tr>
+<tr class="separator:abe2433fc07b81e4cdfb66067f9264647"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<a name="details" id="details"></a><h2 class="groupheader">Detailed Description</h2>
+<div class="textblock"><p>Contains generic utils functions related to custom partitioned flattened dealii vector. </p>
+<dl class="section author"><dt>Author</dt><dd>Phani Motamarri, Sambit Das </dd></dl>
+</div><h2 class="groupheader">Function Documentation</h2>
+<a id="aef36d37d346a77547ebbfdad6ff975c9" name="aef36d37d346a77547ebbfdad6ff975c9"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#aef36d37d346a77547ebbfdad6ff975c9">&#9670;&#160;</a></span>classifyInteriorSurfaceNodesInCell()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::classifyInteriorSurfaceNodesInCell </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrix_free_data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>mfDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodesPerCellClassificationMap</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="abe2433fc07b81e4cdfb66067f9264647" name="abe2433fc07b81e4cdfb66067f9264647"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#abe2433fc07b81e4cdfb66067f9264647">&#9670;&#160;</a></span>classifyInteriorSurfaceNodesInGlobalArray()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::classifyInteriorSurfaceNodesInGlobalArray </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrix_free_data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>mfDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>constraintMatrix</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>nodesPerCellClassificationMap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>globalArrayClassificationMap</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2ddde54e6720c5a521c7c8ab57a0dfb1" name="a2ddde54e6720c5a521c7c8ab57a0dfb1"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2ddde54e6720c5a521c7c8ab57a0dfb1">&#9670;&#160;</a></span>computeCellLocalIndexSetMap() <span class="overload">[1/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::computeCellLocalIndexSetMap </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>partitioner</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrix_free_data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>mfDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::types::global_dof_index &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flattenedArrayCellLocalProcIndexId</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates a cell local index set map for flattened array. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">partitioner</td><td>associated with the flattened array </td></tr>
+    <tr><td class="paramname">matrix_free_data</td><td>object pointer associated with the matrix free data structure </td></tr>
+    <tr><td class="paramname">blockSize</td><td>number of components associated with each node</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>flattenedArrayMacroCellLocalProcIndexId macrocell's subcell local proc index map </dd>
+<dd>
+flattenedArrayCellLocalProcIndexId cell local proc index map </dd></dl>
+
+</div>
+</div>
+<a id="a2940dd81fe18f9b90a9778bb52d792a6" name="a2940dd81fe18f9b90a9778bb52d792a6"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2940dd81fe18f9b90a9778bb52d792a6">&#9670;&#160;</a></span>computeCellLocalIndexSetMap() <span class="overload">[2/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::computeCellLocalIndexSetMap </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>partitioner</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrix_free_data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>mfDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::types::global_dof_index &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flattenedArrayMacroCellLocalProcIndexId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>normalCellIdToMacroCellIdMap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>macroCellIdToNormalCellIdMap</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; dealii::types::global_dof_index &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flattenedArrayCellLocalProcIndexId</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates a cell local index set map for flattened array. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">partitioner</td><td>associated with the flattened array </td></tr>
+    <tr><td class="paramname">matrix_free_data</td><td>object pointer associated with the matrix free data structure </td></tr>
+    <tr><td class="paramname">blockSize</td><td>number of components associated with each node</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>flattenedArrayMacroCellLocalProcIndexId macrocell's subcell local proc index map </dd>
+<dd>
+flattenedArrayCellLocalProcIndexId cell local proc index map </dd></dl>
+
+</div>
+</div>
+<a id="a4910f06c8ad4251d016ee8a6b31ce04b" name="a4910f06c8ad4251d016ee8a6b31ce04b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a4910f06c8ad4251d016ee8a6b31ce04b">&#9670;&#160;</a></span>computeCellLocalIndexSetMap() <span class="overload">[3/3]</span></h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::computeCellLocalIndexSetMap </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P</a>&lt; <a class="el" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>partitioner</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::MatrixFree&lt; 3, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>matrix_free_data</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>mfDofHandlerIndex</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; dealii::types::global_dof_index &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flattenedArrayMacroCellLocalProcIndexId</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; std::vector&lt; dealii::types::global_dof_index &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flattenedArrayCellLocalProcIndexId</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates a cell local index set map for flattened array. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">partitioner</td><td>associated with the flattened array </td></tr>
+    <tr><td class="paramname">matrix_free_data</td><td>object pointer associated with the matrix free data structure </td></tr>
+    <tr><td class="paramname">blockSize</td><td>number of components associated with each node</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>flattenedArrayMacroCellLocalProcIndexId macrocell's subcell local proc index map </dd>
+<dd>
+flattenedArrayCellLocalProcIndexId cell local proc index map </dd></dl>
+
+</div>
+</div>
+<a id="ad8be7e32b2490c9d3211293ea4367b7c" name="ad8be7e32b2490c9d3211293ea4367b7c"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ad8be7e32b2490c9d3211293ea4367b7c">&#9670;&#160;</a></span>copyFlattenedDealiiVecToSingleCompVec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::copyFlattenedDealiiVecToSingleCompVec </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flattenedArray</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalNumberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>componentIndexRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>componentVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>isFlattenedDealiiGhostValuesUpdated</em><span class="paramdefsep"> = </span><span class="paramdefval"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">false</a></span></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies a single field component from a flattenedArray parallel distributed vector containing multiple component fields to a single field parallel distributed vector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">flattenedArray</td><td>flattened parallel distributed vector with multiple component fields </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">totalNumberComponents</td><td>total number of component fiels in flattenedArray </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">componentIndexRange</td><td>desired range field components [componentIndexRange.first,componentIndexRange.second) </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">componentVectors</td><td>vector of parallel distributed vectors with fields corresponding to componentIndexRange. componentVectors is expected to be of the size componentIndexRange.second-componentIndexRange.first. Further, each entry of componentVectors is assumed to be already initialized with the same single component partitioner used in the creation of the flattenedArray partitioner. </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">isFlattenedDealiiGhostValuesUpdated</td><td>default is false. Use true for optimization if update ghost values has already been called in the flattened dealii vec. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ae9e994d96e1fbae2e10b12c1b77ed399" name="ae9e994d96e1fbae2e10b12c1b77ed399"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ae9e994d96e1fbae2e10b12c1b77ed399">&#9670;&#160;</a></span>copyFlattenedSTLVecToSingleCompVec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::copyFlattenedSTLVecToSingleCompVec </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *</td>          <td class="paramname"><span class="paramname"><em>flattenedArray</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalNumberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>localVectorSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>componentIndexRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>componentVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies a single field component from a flattenedArray STL vector containing multiple component fields to a single field parallel distributed vector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">flattenedArray</td><td>flattened STL vector with multiple component fields </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">totalNumberComponents</td><td>total number of component fiels in flattenedArray </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">componentIndexRange</td><td>desired range field components [componentIndexRange.first,componentIndexRange.second) </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">componentVectors</td><td>vector of parallel distributed vectors with fields corresponding to componentIndexRange. componentVectors is expected to be of the size componentIndexRange.second-componentIndexRange.first. Further, each entry of componentVectors is assumed to be already initialized with the same single component partitioner used in the creation of the flattenedArray partitioner. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a0920ffac60d8dc52a5d0854f5a9a410b" name="a0920ffac60d8dc52a5d0854f5a9a410b"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a0920ffac60d8dc52a5d0854f5a9a410b">&#9670;&#160;</a></span>copySingleCompVecToFlattenedDealiiVec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::copySingleCompVecToFlattenedDealiiVec </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flattenedArray</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalNumberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>componentIndexRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>componentVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies to a flattenedArray parallel distributed vector containing multiple component fields from a single field parallel distributed vector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[out]</td><td class="paramname">flattenedArray</td><td>flattened parallel distributed vector with multiple component fields </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">totalNumberComponents</td><td>total number of component fiels in flattenedArray </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">componentIndexRange</td><td>desired range field components [componentIndexRange.first,componentIndexRange.second) </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">componentVectors</td><td>vector of parallel distributed vectors with fields corresponding to componentIndexRange. componentVectors is expected to be of the size componentIndexRange.second-componentIndexRange.first. Further, each entry of componentVectors is assumed to be already initialized with the same single component partitioner used in the creation of the flattenedArray partitioner. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="ab5808aada14eb28ffc011775be52e072" name="ab5808aada14eb28ffc011775be52e072"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#ab5808aada14eb28ffc011775be52e072">&#9670;&#160;</a></span>copySingleCompVecToFlattenedSTLVec()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::copySingleCompVecToFlattenedSTLVec </td>
+          <td>(</td>
+          <td class="paramtype">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flattenedArray</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>totalNumberComponents</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::pair&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> &gt;</td>          <td class="paramname"><span class="paramname"><em>componentIndexRange</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>componentVectors</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Copies to a flattenedArray stl vector containing multiple component fields from a single field parallel distributed vector. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[out]</td><td class="paramname">flattenedArray</td><td>flattened stl vector with multiple component fields </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">totalNumberComponents</td><td>total number of component fiels in flattenedArray </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">componentIndexRange</td><td>desired range field components [componentIndexRange.first,componentIndexRange.second) </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">componentVectors</td><td>vector of parallel distributed vectors with fields corresponding to componentIndexRange. componentVectors is expected to be of the size componentIndexRange.second-componentIndexRange.first. Further, each entry of componentVectors is assumed to be already initialized with the same single component partitioner used in the creation of the flattenedArray partitioner. </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
+<a id="a94de11beb762513ccc8a67a135488399" name="a94de11beb762513ccc8a67a135488399"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a94de11beb762513ccc8a67a135488399">&#9670;&#160;</a></span>createBoundingBoxTriaLocallyOwned()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">std::pair&lt; dealii::Point&lt; 3 &gt;, dealii::Point&lt; 3 &gt; &gt; dftfe::vectorTools::createBoundingBoxTriaLocallyOwned </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandler</em></span></td><td>)</td>
+          <td></td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+</div>
+</div>
+<a id="a2ceeb70d960a91711970d88de99b0146" name="a2ceeb70d960a91711970d88de99b0146"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a2ceeb70d960a91711970d88de99b0146">&#9670;&#160;</a></span>createDealiiVector()</h2>
+
+<div class="memitem">
+<div class="memproto">
+<div class="memtemplate">
+template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </div>
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::createDealiiVector </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Utilities::MPI::Partitioner &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>partitioner</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>blockSize</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; T &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>flattenedArray</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Creates a custom partitioned flattened dealii vector. stores multiple components asociated with a node sequentially. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramname">partitioner</td><td>associated with single component vector </td></tr>
+    <tr><td class="paramname">blockSize</td><td>number of components associated with each node</td></tr>
+  </table>
+  </dd>
+</dl>
+<dl class="section return"><dt>Returns</dt><dd>flattenedArray custom partitioned dealii vector </dd></dl>
+
+</div>
+</div>
+<a id="a977b9d4c44854ce9555eaa4f57857c03" name="a977b9d4c44854ce9555eaa4f57857c03"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a977b9d4c44854ce9555eaa4f57857c03">&#9670;&#160;</a></span>createParallelConstraintMatrixFromSerial()</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a> dftfe::vectorTools::createParallelConstraintMatrixFromSerial </td>
+          <td>(</td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Triangulation&lt; 3, 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>serTria</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>dofHandlerPar</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_parent</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</td>          <td class="paramname"><span class="paramname"><em>mpi_comm_domain</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>domainBoundingVectors</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>periodicHangingConstraints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype">dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;</td>          <td class="paramname"><span class="paramname"><em>onlyHangingConstraints</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a></td>          <td class="paramname"><span class="paramname"><em>verbosity</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>periodicX</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>periodicY</em>, </span></td>
+        </tr>
+        <tr>
+          <td class="paramkey"></td>
+          <td></td>
+          <td class="paramtype"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a></td>          <td class="paramname"><span class="paramname"><em>periodicZ</em></span>&#160;)</td>
+        </tr>
+      </table>
+</div><div class="memdoc">
+
+<p>Create constraint matrix using serial mesh. Temporary fix for a bug (Issue #7053) in deal.ii until it is resolved. </p>
+<dl class="params"><dt>Parameters</dt><dd>
+  <table class="params">
+    <tr><td class="paramdir">[in]</td><td class="paramname">serial</td><td>Triangulation which must be exactly same as the parallel triangulation associated with dofHandlerPar </td></tr>
+    <tr><td class="paramdir">[in]</td><td class="paramname">parallel</td><td>DofHandler </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">periodic</td><td>hanging constraints. </td></tr>
+    <tr><td class="paramdir">[out]</td><td class="paramname">only</td><td>hanging constraints </td></tr>
+  </table>
+  </dd>
+</dl>
+
+</div>
+</div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="textblock">Here is a list of all namespace members with links to the namespace documentation for each member:</div>
+
+<h3><a id="index_a" name="index_a"></a>- a -</h3><ul>
+<li>A&#160;:&#160;<a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a65bbfb25273f2c047a37302cab576aa9">dftfe::LAPACKSupport</a></li>
+<li>abs()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#ad4552f7270a0d908717d8773a15c426d">dftfe::utils</a></li>
+<li>add()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#aef51a86e8e4694d81ec922228d4533d2">dftfe::utils</a></li>
+<li>addNonLocalContribution()&#160;:&#160;<a class="el" href="namespacedftfe_1_1_atomic_centered_non_local_operator_kernels_device.html#a85eae2829aa518965850d0c29c9f7dbd">dftfe::AtomicCenteredNonLocalOperatorKernelsDevice</a></li>
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+/* @license-end */
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+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<!-- iframe showing the search results (closed by default) -->
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+<div id="SRIndex">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace members with links to the namespace documentation for each member:</div>
+
+<h3><a id="index_e" name="index_e"></a>- e -</h3><ul>
+<li>eigenvalues&#160;:&#160;<a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06a119d774c7aeee24e20c41a0947abf1b3">dftfe::LAPACKSupport</a></li>
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+<li>exchangeNumberingMap()&#160;:&#160;<a class="el" href="namespacedftfe_1_1pseudo_utils.html#ab7952c0e9cd4cf03cf387aded99fc5d7">dftfe::pseudoUtils</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/namespacemembers_enum.html b/namespacemembers_enum.html
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+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  $(function() { init_search(); });
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+/* @license-end */
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+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace enums with links to the namespace documentation for each enum:</div><ul>
+<li>communicationPrecision&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils_1_1mpi.html#a0210bc35f26587376caf48af1eeb137a">dftfe::utils::mpi</a></li>
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+<li>CouplingStructure&#160;:&#160;<a class="el" href="namespacedftfe.html#a45fd2d39284f0103960f3dd8b7e6bb9f">dftfe</a></li>
+<li>densityFamilyType&#160;:&#160;<a class="el" href="namespacedftfe.html#a84a62c8946b5674c77a7d7d55de1be4b">dftfe</a></li>
+<li>excDensityPositivityCheckTypes&#160;:&#160;<a class="el" href="namespacedftfe.html#a954ce72efb7db01d751b54db20ccf00d">dftfe</a></li>
+<li>fxcOutputDataAttributes&#160;:&#160;<a class="el" href="namespacedftfe.html#a4fa68bb7b2c5cb5edbe73ced50300475">dftfe</a></li>
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+<li>mixingVariable&#160;:&#160;<a class="el" href="namespacedftfe.html#a55e98bd838d76f5c67d7d7bc1cccee84">dftfe</a></li>
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+<li>rhoDataAttributes&#160;:&#160;<a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">dftfe</a></li>
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+<li>wavefunctionFamilyType&#160;:&#160;<a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">dftfe</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+</html>
diff --git a/namespacemembers_eval.html b/namespacemembers_eval.html
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+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+  $(function() { init_search(); });
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+/* @license-end */
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+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<!-- iframe showing the search results (closed by default) -->
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+<div id="MSearchResults">
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+<div class="SRStatus" id="Loading">Loading...</div>
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace enum values with links to the namespace documentation for each enum value:</div><ul>
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+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
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+<!-- start footer part -->
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
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+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
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+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<script type="text/javascript" src="search/searchdata.js"></script>
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+</head>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tr>
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+</table>
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+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+</div>
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+<div class="contents">
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+<li>cross_product()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#ad782f8ca76042839b133fb34ad6ec681">dftfe::dftUtils</a>, <a class="el" href="namespacedftfe_1_1mesh_gen_utils.html#a04c37654934c494e6bbd51777bcc8446">dftfe::meshGenUtils</a></li>
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+</div>
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+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
+
+<h3><a id="index_d" name="index_d"></a>- d -</h3><ul>
+<li>DeclException1()&#160;:&#160;<a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a5cd8c229bdd3d04bf33365a8b98fbe3e">dftfe::LAPACKSupport</a></li>
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+<li>DeclExceptionMsg()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#adfc4fda60705bb297d20f1ed78ec2155">dftfe::dftUtils</a></li>
+<li>densityMatrixEigenBasisFirstOrderResponse()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a9012f161a67342f72010e3e47e661c85">dftfe::linearAlgebraOperations</a></li>
+<li>descinit_()&#160;:&#160;<a class="el" href="namespacedftfe.html#af106f0c84c4a7b69fc89bf9602d59c13">dftfe</a></li>
+<li>dgesv_()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a2a7c59f741f731f16db9771b470e66c7">dftfe::dftUtils</a></li>
+<li>div()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#a71589022ae85f478dd3bc5828c3fc0d5">dftfe::utils</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
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+</div>
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
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+<h3><a id="index_e" name="index_e"></a>- e -</h3><ul>
+<li>exchangeLocalList()&#160;:&#160;<a class="el" href="namespacedftfe_1_1pseudo_utils.html#a632cef0d925994de3ee116e41bd113a4">dftfe::pseudoUtils</a></li>
+<li>exchangeNumberingMap()&#160;:&#160;<a class="el" href="namespacedftfe_1_1pseudo_utils.html#ab7952c0e9cd4cf03cf387aded99fc5d7">dftfe::pseudoUtils</a></li>
+</ul>
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+</div>
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+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
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+<h3><a id="index_f" name="index_f"></a>- f -</h3><ul>
+<li>fillParallelOverlapMatrix()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a7374662bbb8cb4f1f06934af68f1b9d8">dftfe::linearAlgebraOperations::internal</a></li>
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+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
+
+<h3><a id="index_g" name="index_g"></a>- g -</h3><ul>
+<li>getCompositeGeneratorVal()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a41080f57d452717c89539d41150c991b">dftfe::dftUtils</a></li>
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+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+<div id="titlearea">
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tr>
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+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
+
+<h3><a id="index_i" name="index_i"></a>- i -</h3><ul>
+<li>iceil_()&#160;:&#160;<a class="el" href="namespacedftfe.html#ac4070a1a5dc2bc96914c31be13b98037">dftfe</a></li>
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+<li>imagPart()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#aed61a5800334465a12d3b74a1d05e276">dftfe::utils</a></li>
+<li>imagPartDevice()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#ac495c3ee3482c45e4f7329ac1c873d9c">dftfe::utils</a></li>
+<li>indxg2p_()&#160;:&#160;<a class="el" href="namespacedftfe.html#ac42ff14b5f31ba507af7c3c2480a3089">dftfe</a></li>
+<li>indxl2g_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a92144825dfcfd18241d585a3d3ca6e50">dftfe</a></li>
+<li>inverse()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a23f3bab0880944554667262d1ce5b359">dftfe::linearAlgebraOperations</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
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+<div id="titlearea">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
+
+<h3><a id="index_l" name="index_l"></a>- l -</h3><ul>
+<li>lanczosLowerUpperBoundEigenSpectrum()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a322502c3bf760cabc91854f8331fa71e">dftfe::linearAlgebraOperations</a></li>
+<li>lowdenOrthogonalization()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a7fbcfc34fd019e4704b2a8ddf4b1bd94">dftfe::linearAlgebraOperations</a></li>
+<li>lworkFromWork()&#160;:&#160;<a class="el" href="namespacedftfe.html#a5a9de5077c14618313dfa884a65c59db">dftfe</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/namespacemembers_func_m.html b/namespacemembers_func_m.html
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+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<table cellspacing="0" cellpadding="0">
+ <tbody>
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+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="dynsections.js"></script>
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+<h3><a id="index_o" name="index_o"></a>- o -</h3><ul>
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+<div id="titlearea">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+</div>
+
+<div class="contents">
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+<li>pseudoPotentialToDftfeParser()&#160;:&#160;<a class="el" href="namespacedftfe_1_1pseudo_utils.html#ac8685a900ed9ef8301bb7a892df2179b">dftfe::pseudoUtils</a></li>
+<li>psgeadd_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a233629b7a5e4d911de61898d349c6832">dftfe</a></li>
+<li>psgels_()&#160;:&#160;<a class="el" href="namespacedftfe.html#afd819e4e2c97e5a87871f0b3ef4fbf31">dftfe</a></li>
+<li>psgemm_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a712e6c38908c491a443b52778df44966">dftfe</a></li>
+<li>psgemr2d_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a0f575fdd814ce60d6c1b281159982ff6">dftfe</a></li>
+<li>psgesv_()&#160;:&#160;<a class="el" href="namespacedftfe.html#aef3583562b2a9bb4a4470be8bf13927e">dftfe</a></li>
+<li>psgesvd_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a0e761ff7b7e2af56709a3810a9328c30">dftfe</a></li>
+<li>psgetrf_()&#160;:&#160;<a class="el" href="namespacedftfe.html#abde5ab01317e19ac8feeca5602339d51">dftfe</a></li>
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+<li>pslacpy_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a341659efbe4ac80f340443830891e557">dftfe</a></li>
+<li>pslamch_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a7c61818e9eb2bdbcfb0d8ebdb1945c12">dftfe</a></li>
+<li>pslange_()&#160;:&#160;<a class="el" href="namespacedftfe.html#af4b521c6694c2682ef70694b20f8ec6d">dftfe</a></li>
+<li>pslansy_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a619f9a1e5a3dc5e2542db2542ea4159b">dftfe</a></li>
+<li>pspocon_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a9bd6a7d349646376a1d62ba9decf7212">dftfe</a></li>
+<li>pspotrf_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a7b312f4ec912904f739e3884959ae74f">dftfe</a></li>
+<li>pspotri_()&#160;:&#160;<a class="el" href="namespacedftfe.html#aff107ce3bc9296f14c90a2577146aa94">dftfe</a></li>
+<li>pssyev_()&#160;:&#160;<a class="el" href="namespacedftfe.html#aafa91b6b369496e0a7507d591ee82705">dftfe</a></li>
+<li>pssyevr_()&#160;:&#160;<a class="el" href="namespacedftfe.html#accde1d8ea16247a5878e9e56e1fa3ad0">dftfe</a></li>
+<li>pssyevx_()&#160;:&#160;<a class="el" href="namespacedftfe.html#af7898cfd26024e906c28470ee08d0bd2">dftfe</a></li>
+<li>pstran_()&#160;:&#160;<a class="el" href="namespacedftfe.html#af852f56eb67805d3bda3a2eef708c5bf">dftfe</a></li>
+<li>pstrtri_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a44af8d71d934a11b0d3606bf008f7b7b">dftfe</a></li>
+<li>psyev()&#160;:&#160;<a class="el" href="namespacedftfe.html#a9212c7fb18bf41e1c82806c961723eb1">dftfe</a></li>
+<li>psyevr()&#160;:&#160;<a class="el" href="namespacedftfe.html#a44550e6398adcb9da90a7a65b752f4ee">dftfe</a></li>
+<li>psyevx()&#160;:&#160;<a class="el" href="namespacedftfe.html#ae6b3f7a14db57859c2170e4989be43a5">dftfe</a></li>
+<li>ptran()&#160;:&#160;<a class="el" href="namespacedftfe.html#a7ab71b8b4cfaac911ab85653483f4f16">dftfe</a></li>
+<li>ptrtri()&#160;:&#160;<a class="el" href="namespacedftfe.html#ab4f556dfb6d365a893dd2f7f00e1ba62">dftfe</a></li>
+<li>pzgeadd_()&#160;:&#160;<a class="el" href="namespacedftfe.html#aaf96e3cb8da123837a2377856357f67e">dftfe</a></li>
+<li>pzgemm_()&#160;:&#160;<a class="el" href="namespacedftfe.html#ac983f66dcae225deff57ab9240317432">dftfe</a></li>
+<li>pzgetrf_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a7c568a3b74e953fcf5b3e42a9a88e5aa">dftfe</a></li>
+<li>pzgetri_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a3c535a126efb2a7819e59c35d2f5ba43">dftfe</a></li>
+<li>pzheev_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a4c528a0b8b8e334819754e69c8481299">dftfe</a></li>
+<li>pzheevr_()&#160;:&#160;<a class="el" href="namespacedftfe.html#ae0e0243bcf842451ed42faba81fb2c4a">dftfe</a></li>
+<li>pzheevx_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a53980a0e19402e09d15af41be52cd979">dftfe</a></li>
+<li>pzlacgv_()&#160;:&#160;<a class="el" href="namespacedftfe.html#ac6a9217aa19c7367285078037d4f5583">dftfe</a></li>
+<li>pzpotrf_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a8c350b90b550b87a811af738e9dccb64">dftfe</a></li>
+<li>pzpotri_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a3f7be7ce745104479b872684e5cd467c">dftfe</a></li>
+<li>pztrtri_()&#160;:&#160;<a class="el" href="namespacedftfe.html#aea480fc447349ffb0996fb46220cabd8">dftfe</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
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diff --git a/namespacemembers_func_r.html b/namespacemembers_func_r.html
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--- /dev/null
+++ b/namespacemembers_func_r.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
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+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
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+<!-- iframe showing the search results (closed by default) -->
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+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
+
+<h3><a id="index_r" name="index_r"></a>- r -</h3><ul>
+<li>rayleighRitz()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a6d413e7fa9852584fe53464b4c52b917">dftfe::linearAlgebraOperations</a></li>
+<li>rayleighRitzGEP()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a1e50d3a2a5f747e04587bf6a651f97d4">dftfe::linearAlgebraOperations</a></li>
+<li>rayleighRitzGEPSpectrumSplitDirect()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a6fecb8b6d7675660b6d9591ae7da2060">dftfe::linearAlgebraOperations</a></li>
+<li>rayleighRitzSpectrumSplitDirect()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#ae4021b3e2cbeae96bdbe4ca9ea11405b">dftfe::linearAlgebraOperations</a></li>
+<li>readFile()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a8c6d0d0249775853719a1e599f8fa707">dftfe::dftUtils</a></li>
+<li>readPsiFile()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a9cd072ebfa9f0046d25fb14684398796">dftfe::dftUtils</a></li>
+<li>readRelaxationFlagsFile()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#aa5f6ccd68e9c4b58e055d60cf7d639fc">dftfe::dftUtils</a></li>
+<li>realPart()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#ac842eff416fd8183670411de8a30bfc4">dftfe::utils</a></li>
+<li>realPartDevice()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">dftfe::utils</a></li>
+<li>reshapeFromNonAffineLayoutDevice()&#160;:&#160;<a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#aee12d773ebf2949e76d8f40b3fac02b1">dftfe::basis::FEBasisOperationsKernelsInternal</a></li>
+<li>reshapeFromNonAffineLayoutHost()&#160;:&#160;<a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a0a3bc76ad5707d45ce032980d19495da">dftfe::basis::FEBasisOperationsKernelsInternal</a></li>
+<li>reshapeToNonAffineLayoutDevice()&#160;:&#160;<a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a81d330766db87e6886c37fea075f1c66">dftfe::basis::FEBasisOperationsKernelsInternal</a></li>
+<li>reshapeToNonAffineLayoutHost()&#160;:&#160;<a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#a334ae3fcc83b7cd866c84b991d91c824">dftfe::basis::FEBasisOperationsKernelsInternal</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
diff --git a/namespacemembers_func_s.html b/namespacemembers_func_s.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
+<head>
+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+var searchBox = new SearchBox("searchBox", "search/",'.html');
+/* @license-end */
+</script>
+<script type="text/javascript" src="menudata.js"></script>
+<script type="text/javascript" src="menu.js"></script>
+<script type="text/javascript">
+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
+$(function() {
+  initMenu('',true,false,'search.php','Search');
+  $(function() { init_search(); });
+});
+/* @license-end */
+</script>
+<div id="main-nav"></div>
+</div><!-- top -->
+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
+     onmouseover="return searchBox.OnSearchSelectShow()"
+     onmouseout="return searchBox.OnSearchSelectHide()"
+     onkeydown="return searchBox.OnSearchSelectKey(event)">
+</div>
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+<!-- iframe showing the search results (closed by default) -->
+<div id="MSearchResultsWindow">
+<div id="MSearchResults">
+<div class="SRPage">
+<div id="SRIndex">
+<div id="SRResults"></div>
+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
+
+<h3><a id="index_s" name="index_s"></a>- s -</h3><ul>
+<li>scaleScaLAPACKMat()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a735a697df81b760e87196b3e137420e8">dftfe::linearAlgebraOperations::internal</a></li>
+<li>setupELPAHandleParameters()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#af89cc23ee6f73c883aa9118a960de7a3">dftfe::linearAlgebraOperations::internal</a></li>
+<li>smearedCharge()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#ab40366b16eed96067c605074c9ed4f07">dftfe::dftUtils</a></li>
+<li>smearedChargeDr()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a46110cc38e1a2d4cccfa5fcad5969791">dftfe::dftUtils</a></li>
+<li>smearedPot()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a15c9bd0524aa6c965278c90c8ff0d18c">dftfe::dftUtils</a></li>
+<li>smearedPotDr()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a209b19b28e8259ac7e0cd5dcc99704ac">dftfe::dftUtils</a></li>
+<li>state_name()&#160;:&#160;<a class="el" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a1ad6cab489e9639b5217b1d344e4ca7a">dftfe::LAPACKSupport</a></li>
+<li>sub()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#aef3b80be11f8a00381b3ebceda0c624c">dftfe::utils</a></li>
+<li>subspaceRotation()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a68bad9fd7afb389abf78b37629efd9e5">dftfe::linearAlgebraOperations::internal</a></li>
+<li>subspaceRotationCGSMixedPrec()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a23ba10da48e0fb28d232bee3c9df411f">dftfe::linearAlgebraOperations::internal</a></li>
+<li>subspaceRotationMixedPrec()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a6d03dd66f5aaf2768bc1af6f8362cf3d">dftfe::linearAlgebraOperations::internal</a></li>
+<li>subspaceRotationSpectrumSplit()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a0905baf1d7c457180580c64f1a57d2ed">dftfe::linearAlgebraOperations::internal</a></li>
+<li>subspaceRotationSpectrumSplitMixedPrec()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#afbf8d821857e0f111897ecdb8ce4db5a">dftfe::linearAlgebraOperations::internal</a></li>
+<li>sumAcrossInterCommScaLAPACKMat()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#abbb04264506d10f84faf370ff41e9622">dftfe::linearAlgebraOperations::internal</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
+</small></address>
+</body>
+</html>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
+<meta http-equiv="X-UA-Compatible" content="IE=11"/>
+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
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+<title>DFT-FE: Namespace Members</title>
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+  </td>
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
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+<script type="text/javascript" src="dynsections.js"></script>
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+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace functions with links to the namespace documentation for each function:</div>
+
+<h3><a id="index_w" name="index_w"></a>- w -</h3><ul>
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+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+</div>
+</div>
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+</div>
+
+<div class="contents">
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<script type="text/javascript">
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+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="dynsections.js"></script>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+</div>
+
+<div class="contents">
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+<h3><a id="index_m" name="index_m"></a>- m -</h3><ul>
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+</ul>
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+<table cellspacing="0" cellpadding="0">
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<div class="contents">
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+ </tr>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
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+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+ </tr>
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+<!-- Generated by Doxygen 1.10.0 -->
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+<div class="contents">
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+<li>ppotrf()&#160;:&#160;<a class="el" href="namespacedftfe.html#aa9ae2dfa7b85d40116af4811b157aeda">dftfe</a></li>
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+<li>printCurrentMemoryUsage()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#aa50216d4c39752e65055aff5ec377421">dftfe::dftUtils</a></li>
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+<li>pssyevx_()&#160;:&#160;<a class="el" href="namespacedftfe.html#af7898cfd26024e906c28470ee08d0bd2">dftfe</a></li>
+<li>pstran_()&#160;:&#160;<a class="el" href="namespacedftfe.html#af852f56eb67805d3bda3a2eef708c5bf">dftfe</a></li>
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+<li>ptran()&#160;:&#160;<a class="el" href="namespacedftfe.html#a7ab71b8b4cfaac911ab85653483f4f16">dftfe</a></li>
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+<li>pzgeadd_()&#160;:&#160;<a class="el" href="namespacedftfe.html#aaf96e3cb8da123837a2377856357f67e">dftfe</a></li>
+<li>pzgemm_()&#160;:&#160;<a class="el" href="namespacedftfe.html#ac983f66dcae225deff57ab9240317432">dftfe</a></li>
+<li>pzgetrf_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a7c568a3b74e953fcf5b3e42a9a88e5aa">dftfe</a></li>
+<li>pzgetri_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a3c535a126efb2a7819e59c35d2f5ba43">dftfe</a></li>
+<li>pzheev_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a4c528a0b8b8e334819754e69c8481299">dftfe</a></li>
+<li>pzheevr_()&#160;:&#160;<a class="el" href="namespacedftfe.html#ae0e0243bcf842451ed42faba81fb2c4a">dftfe</a></li>
+<li>pzheevx_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a53980a0e19402e09d15af41be52cd979">dftfe</a></li>
+<li>pzlacgv_()&#160;:&#160;<a class="el" href="namespacedftfe.html#ac6a9217aa19c7367285078037d4f5583">dftfe</a></li>
+<li>pzpotrf_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a8c350b90b550b87a811af738e9dccb64">dftfe</a></li>
+<li>pzpotri_()&#160;:&#160;<a class="el" href="namespacedftfe.html#a3f7be7ce745104479b872684e5cd467c">dftfe</a></li>
+<li>pztrtri_()&#160;:&#160;<a class="el" href="namespacedftfe.html#aea480fc447349ffb0996fb46220cabd8">dftfe</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/namespacemembers_r.html b/namespacemembers_r.html
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace members with links to the namespace documentation for each member:</div>
+
+<h3><a id="index_r" name="index_r"></a>- r -</h3><ul>
+<li>rayleighRitz()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a6d413e7fa9852584fe53464b4c52b917">dftfe::linearAlgebraOperations</a></li>
+<li>rayleighRitzGEP()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#a1e50d3a2a5f747e04587bf6a651f97d4">dftfe::linearAlgebraOperations</a></li>
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+<li>rayleighRitzSpectrumSplitDirect()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations.html#ae4021b3e2cbeae96bdbe4ca9ea11405b">dftfe::linearAlgebraOperations</a></li>
+<li>readFile()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a8c6d0d0249775853719a1e599f8fa707">dftfe::dftUtils</a></li>
+<li>readPsiFile()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a9cd072ebfa9f0046d25fb14684398796">dftfe::dftUtils</a></li>
+<li>readRelaxationFlagsFile()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#aa5f6ccd68e9c4b58e055d60cf7d639fc">dftfe::dftUtils</a></li>
+<li>realPart()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#af397c74986c0a3da6b343a3f8cfb3d27">dftfe::utils</a></li>
+<li>realPartDevice()&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#a7f189677d8a881de936a196765025e32">dftfe::utils</a></li>
+<li>reshapeFromNonAffineLayoutDevice()&#160;:&#160;<a class="el" href="namespacedftfe_1_1basis_1_1_f_e_basis_operations_kernels_internal.html#aee12d773ebf2949e76d8f40b3fac02b1">dftfe::basis::FEBasisOperationsKernelsInternal</a></li>
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+<li>rhoDataAttributes&#160;:&#160;<a class="el" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7">dftfe</a></li>
+<li>RuntimeError&#160;:&#160;<a class="el" href="namespacedftfe_1_1utils.html#af8c031cb849ea3c4006ddfc5f1af7833">dftfe::utils</a></li>
+</ul>
+</div><!-- contents -->
+<!-- start footer part -->
+<hr class="footer"/><address class="footer"><small>
+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
+<script type="text/javascript" src="search/search.js"></script>
+<link href="doxygen.css" rel="stylesheet" type="text/css" />
+</head>
+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+<div class="SRStatus" id="Loading">Loading...</div>
+<div class="SRStatus" id="Searching">Searching...</div>
+<div class="SRStatus" id="NoMatches">No Matches</div>
+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace members with links to the namespace documentation for each member:</div>
+
+<h3><a id="index_s" name="index_s"></a>- s -</h3><ul>
+<li>scaleScaLAPACKMat()&#160;:&#160;<a class="el" href="namespacedftfe_1_1linear_algebra_operations_1_1internal.html#a735a697df81b760e87196b3e137420e8">dftfe::linearAlgebraOperations::internal</a></li>
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+<li>smearedCharge()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#ab40366b16eed96067c605074c9ed4f07">dftfe::dftUtils</a></li>
+<li>smearedChargeDr()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a46110cc38e1a2d4cccfa5fcad5969791">dftfe::dftUtils</a></li>
+<li>smearedPot()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a15c9bd0524aa6c965278c90c8ff0d18c">dftfe::dftUtils</a></li>
+<li>smearedPotDr()&#160;:&#160;<a class="el" href="namespacedftfe_1_1dft_utils.html#a209b19b28e8259ac7e0cd5dcc99704ac">dftfe::dftUtils</a></li>
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+<script type="text/javascript" src="dynsections.js"></script>
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+<script type="text/javascript" src="dynsections.js"></script>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+ <tbody>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+</table>
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+<title>DFT-FE: Namespace Members</title>
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+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
+<script type="text/javascript" src="cookie.js"></script>
+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+<div id="titlearea">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+</div>
+
+<div class="contents">
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+<h3><a id="index_w" name="index_w"></a>- w -</h3><ul>
+<li>wavefunctionFamilyType&#160;:&#160;<a class="el" href="namespacedftfe.html#aec9f58557c36d1bd23430bc23568c800">dftfe</a></li>
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: Namespace Members</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
+<script type="text/javascript" src="clipboard.js"></script>
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+<link href="search/search.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="search/searchdata.js"></script>
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+<body>
+<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
+<div id="titlearea">
+<table cellspacing="0" cellpadding="0">
+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+</div>
+</div>
+</div>
+</div>
+
+<div class="contents">
+<div class="textblock">Here is a list of all namespace members with links to the namespace documentation for each member:</div>
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+<h3><a id="index_x" name="index_x"></a>- x -</h3><ul>
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+<a href="#nested-classes">Classes</a> &#124;
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+  <div class="headertitle"><div class="title">nonLinearSolver.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+</div>
+<p><a href="non_linear_solver_8h_source.html">Go to the source code of this file.</a></p>
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+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Base class for non-linear algebraic solver.  <a href="classdftfe_1_1non_linear_solver.html#details">More...</a><br /></td></tr>
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+  <div class="headertitle"><div class="title">nonLinearSolver.h</div></div>
+</div><!--header-->
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+<a href="non_linear_solver_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef NonLinearSolver_h</span></div>
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+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>  <span class="comment">// forward declarations</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keyword">class </span>nonlinearSolverProblem;</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment"></span> </div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * @brief Base class for non-linear algebraic solver.</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00038" data-start="{" data-end="};">
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html">   38</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1non_linear_solver.html">nonLinearSolver</a></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>  {</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    <span class="comment">// types</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>  <span class="keyword">public</span>:</div>
+<div class="foldopen" id="foldopen00044" data-start="{" data-end="};">
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">   44</a></span>    <span class="keyword">enum</span> <a class="code hl_enumeration" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">ReturnValueType</a></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>    {</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">   46</a></span>      <a class="code hl_enumvalue" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">SUCCESS</a> = 0,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">   47</a></span>      <a class="code hl_enumvalue" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">FAILURE</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728">   48</a></span>      <a class="code hl_enumvalue" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728">LINESEARCH_FAILED</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">   49</a></span>      <a class="code hl_enumvalue" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">MAX_ITER_REACHED</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <a class="code hl_enumvalue" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">RESTART</a></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">   51</a></span>    };</div>
+</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    <span class="comment">// methods</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     * @brief Destructor.</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">   60</a></span>    <span class="keyword">virtual</span> <a class="code hl_function" href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">~nonLinearSolver</a>() = 0;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment"></span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * @brief Solve non-linear algebraic equation.</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @param problem[in] nonlinearSolverProblem object.</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     * @param checkpointFileName[in] if string is non-empty, creates checkpoint file</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * named checkpointFileName for every nonlinear iteration.</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * @param restart[in] boolean specifying whether this is a restart solve.</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * @return Return value indicating success or failure.</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>    <span class="keyword">virtual</span> <a class="code hl_enumeration" href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">ReturnValueType</a></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#a2e2d921bc700a699ba30165cf78d212a">   72</a></span>    <a class="code hl_function" href="classdftfe_1_1non_linear_solver.html#a2e2d921bc700a699ba30165cf78d212a">solve</a>(<a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">problem</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>          <span class="keyword">const</span> std::string       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">checkpointFileName</a> = <span class="stringliteral">&quot;&quot;</span>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>              restart            = <span class="keyword">false</span>) = 0;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#aa81440478681e39d87f3665e4a62b7c6">   77</a></span>    <a class="code hl_function" href="classdftfe_1_1non_linear_solver.html#aa81440478681e39d87f3665e4a62b7c6">save</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">checkpointFileName</a>) = 0;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>  <span class="keyword">protected</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">   85</a></span>    <a class="code hl_function" href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">nonLinearSolver</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">debugLevel</a>,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>                    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">maxNumberIterations</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                    <span class="keyword">const</span> <span class="keywordtype">double</span>       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a> = 0);</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span> </div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>  <span class="keyword">protected</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     * @brief Get tolerance.</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     * @return Value of the tolerance.</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#a86a71cd616e82b4fc4a010447ae4cb0b">   97</a></span>    <a class="code hl_function" href="classdftfe_1_1non_linear_solver.html#a86a71cd616e82b4fc4a010447ae4cb0b">getTolerance</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment"></span> </div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     * @brief Get maximum number of iterations.</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * @return Maximum number of iterations.</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#a6bd53949604d87d3ebd24802155a0289">  105</a></span>    <a class="code hl_function" href="classdftfe_1_1non_linear_solver.html#a6bd53949604d87d3ebd24802155a0289">getMaximumNumberIterations</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment"></span> </div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     * @brief Get debug level.</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * @return Debug level.</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#ad03efe1123327c6f3fb0e6751bc389a1">  113</a></span>    <a class="code hl_function" href="classdftfe_1_1non_linear_solver.html#ad03efe1123327c6f3fb0e6751bc389a1">getDebugLevel</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span> </div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment"></span> </div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">    /// controls the verbosity of the printing</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">  117</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">d_debugLevel</a>;</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment"></span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">    /// maximum number of nonlinear solve iterations</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">  120</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">d_maxNumberIterations</a>;</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment"></span> </div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">    /// nonlinear solve stopping tolerance</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">  123</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">d_tolerance</a>;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>  };</div>
+</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span> </div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="preprocessor">#endif </span><span class="comment">// NonLinearSolver_h</span></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html">dftfe::nonLinearSolver</a></div><div class="ttdoc">Base class for non-linear algebraic solver.</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_a2cd121c1f5cf1df5fbd1b01b3d605ccc"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#a2cd121c1f5cf1df5fbd1b01b3d605ccc">dftfe::nonLinearSolver::d_tolerance</a></div><div class="ttdeci">const double d_tolerance</div><div class="ttdoc">nonlinear solve stopping tolerance</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:123</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_a2e2d921bc700a699ba30165cf78d212a"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#a2e2d921bc700a699ba30165cf78d212a">dftfe::nonLinearSolver::solve</a></div><div class="ttdeci">virtual ReturnValueType solve(nonlinearSolverProblem &amp;problem, const std::string checkpointFileName=&quot;&quot;, const bool restart=false)=0</div><div class="ttdoc">Solve non-linear algebraic equation.</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_a6bd53949604d87d3ebd24802155a0289"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#a6bd53949604d87d3ebd24802155a0289">dftfe::nonLinearSolver::getMaximumNumberIterations</a></div><div class="ttdeci">unsigned int getMaximumNumberIterations() const</div><div class="ttdoc">Get maximum number of iterations.</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_a86a71cd616e82b4fc4a010447ae4cb0b"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#a86a71cd616e82b4fc4a010447ae4cb0b">dftfe::nonLinearSolver::getTolerance</a></div><div class="ttdeci">double getTolerance() const</div><div class="ttdoc">Get tolerance.</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_a96f539da01e5c25ba4dbde71a378f2c4"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#a96f539da01e5c25ba4dbde71a378f2c4">dftfe::nonLinearSolver::d_debugLevel</a></div><div class="ttdeci">const unsigned int d_debugLevel</div><div class="ttdoc">controls the verbosity of the printing</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:117</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_aa2245adca4f04b972cdb9715769b405f"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#aa2245adca4f04b972cdb9715769b405f">dftfe::nonLinearSolver::~nonLinearSolver</a></div><div class="ttdeci">virtual ~nonLinearSolver()=0</div><div class="ttdoc">Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_aa81440478681e39d87f3665e4a62b7c6"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#aa81440478681e39d87f3665e4a62b7c6">dftfe::nonLinearSolver::save</a></div><div class="ttdeci">virtual void save(const std::string &amp;checkpointFileName)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_acb2fee7d397c0f1fcca01edff29bc1dc"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#acb2fee7d397c0f1fcca01edff29bc1dc">dftfe::nonLinearSolver::nonLinearSolver</a></div><div class="ttdeci">nonLinearSolver(const unsigned int debugLevel, const unsigned int maxNumberIterations, const double tolerance=0)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ad03efe1123327c6f3fb0e6751bc389a1"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ad03efe1123327c6f3fb0e6751bc389a1">dftfe::nonLinearSolver::getDebugLevel</a></div><div class="ttdeci">unsigned int getDebugLevel() const</div><div class="ttdoc">Get debug level.</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae0e20e973c1797bd9ea9d06fb2aff9e7"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7">dftfe::nonLinearSolver::ReturnValueType</a></div><div class="ttdeci">ReturnValueType</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a364cd1ba783ad19d4ab2b2ef394de085">dftfe::nonLinearSolver::MAX_ITER_REACHED</a></div><div class="ttdeci">@ MAX_ITER_REACHED</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:49</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a393d5137bf83313de43e0ffdb59513b4">dftfe::nonLinearSolver::RESTART</a></div><div class="ttdeci">@ RESTART</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:50</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a611ee8ff0567d79090641884e465f110">dftfe::nonLinearSolver::FAILURE</a></div><div class="ttdeci">@ FAILURE</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:47</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7a78ffc2d02aa9fcc54c3a28e2aab47728">dftfe::nonLinearSolver::LINESEARCH_FAILED</a></div><div class="ttdeci">@ LINESEARCH_FAILED</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:48</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae0e20e973c1797bd9ea9d06fb2aff9e7ac3eb2ff0ea3ba5a2fd29f81d5dd21e3a">dftfe::nonLinearSolver::SUCCESS</a></div><div class="ttdeci">@ SUCCESS</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:46</div></div>
+<div class="ttc" id="aclassdftfe_1_1non_linear_solver_html_ae5a39fa69e5e7a0d7e691a323d60d7c5"><div class="ttname"><a href="classdftfe_1_1non_linear_solver.html#ae5a39fa69e5e7a0d7e691a323d60d7c5">dftfe::nonLinearSolver::d_maxNumberIterations</a></div><div class="ttdeci">const unsigned int d_maxNumberIterations</div><div class="ttdoc">maximum number of nonlinear solve iterations</div><div class="ttdef"><b>Definition</b> nonLinearSolver.h:120</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></div><div class="ttdoc">Abstract class for solver functions.</div><div class="ttdef"><b>Definition</b> nonlinearSolverProblem.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<a href="#nested-classes">Classes</a> &#124;
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+  <div class="headertitle"><div class="title">nonlinearSolverProblem.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+</div>
+<p><a href="nonlinear_solver_problem_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Abstract class for solver functions.  <a href="classdftfe_1_1nonlinear_solver_problem.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
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+  <div class="headertitle"><div class="title">nonlinearSolverProblem.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="nonlinear_solver_problem_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef nonlinearSolverProblem_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define nonlinearSolverProblem_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="comment">   * @brief Abstract class for solver functions.</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00029" data-start="{" data-end="};">
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html">   29</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>  {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">     * @brief Constructor.</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">   35</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">nonlinearSolverProblem</a>();</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment"></span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     * @brief Destructor.</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">   40</a></span>    <span class="keyword">virtual</span> <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">~nonlinearSolverProblem</a>() = 0;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment"></span> </div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * @brief Obtain number of unknowns.</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @return Number of unknowns.</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    <span class="keyword">virtual</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#ab1d9fe730067d7e7f920b26daf06f117">   48</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#ab1d9fe730067d7e7f920b26daf06f117">getNumberUnknowns</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment"></span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     * @brief Compute function value (aka energy).</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @return Function value.</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#a3448d983593e8e98ee594e4285f1f465">   57</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#a3448d983593e8e98ee594e4285f1f465">value</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">functionValue</a>) = 0;</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment"></span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * @brief Compute function gradient (aka forces).</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * @param gradient STL vector for gradient values.</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">   66</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">gradient</a>(std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">gradient</a>) = 0;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment"></span> </div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * @brief Apply preconditioner to function gradient.</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * @param s STL vector for s=-M^{-1} gradient.</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * @param gradient STL vector for gradient values.</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#ab69b0c16859fddb24baafb6c514a2612">   75</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#ab69b0c16859fddb24baafb6c514a2612">precondition</a>(std::vector&lt;double&gt; &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>                 <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">gradient</a>) = 0;</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment"></span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     * @brief Update solution.</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * @param solution Updated solution.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#a81ca4f3595908a92b64750edcd6b1068">   84</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#a81ca4f3595908a92b64750edcd6b1068">update</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">solution</a>,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeForces</a>      = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsInitialGuess</a> = <span class="keyword">false</span>) = 0;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment"></span> </div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     * @brief Obtain current solution.</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     * @param solution Space for current solution.</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">   94</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">solution</a>(std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">solution</a>) = 0;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment"></span> </div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     * @brief For each unknown indicate whether that unknown should</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * be accumulated. This functionality is needed in the case of</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     * parallel execution when domain decomposition is</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     * employed. Unknowns residing on processor boundary should only</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     * be accumulated once when dot products of vertex fields are</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * computed (e.g. residual).</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     * @return A vector of int values for each unknown. Value of 1</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     * indicates that the unknown should be counted and 0 otherwise.</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>    <span class="keyword">virtual</span> std::vector&lt;unsigned int&gt;</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#a8199691b5b2cb164c078be900440a659">  108</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#a8199691b5b2cb164c078be900440a659">getUnknownCountFlag</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment"></span> </div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     * @brief check for convergence.</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>    <span class="keyword">virtual</span> <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#a4fe8570a516d3fc119c460c9530bb390">  115</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#a4fe8570a516d3fc119c460c9530bb390">isConverged</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment"></span> </div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     * @brief create checkpoint for the current state of the problem i.e problem domain and solution.</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#aef5a7d70f38f60fc254553b3cf42c12d">  122</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#aef5a7d70f38f60fc254553b3cf42c12d">save</a>() = 0;</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment"></span> </div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">     * @brief get MPI communicator.</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    <span class="keyword">virtual</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1nonlinear_solver_problem.html#aa7975ffa832002cd2ae29185590775be">  129</a></span>    <a class="code hl_function" href="classdftfe_1_1nonlinear_solver_problem.html#aa7975ffa832002cd2ae29185590775be">getMPICommunicator</a>() = 0;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>  };</div>
+</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="preprocessor">#endif </span><span class="comment">// nonlinearSolverProblem_H_</span></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></div><div class="ttdoc">Abstract class for solver functions.</div><div class="ttdef"><b>Definition</b> nonlinearSolverProblem.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_a3448d983593e8e98ee594e4285f1f465"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#a3448d983593e8e98ee594e4285f1f465">dftfe::nonlinearSolverProblem::value</a></div><div class="ttdeci">virtual void value(std::vector&lt; double &gt; &amp;functionValue)=0</div><div class="ttdoc">Compute function value (aka energy).</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_a4fe8570a516d3fc119c460c9530bb390"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#a4fe8570a516d3fc119c460c9530bb390">dftfe::nonlinearSolverProblem::isConverged</a></div><div class="ttdeci">virtual bool isConverged() const =0</div><div class="ttdoc">check for convergence.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_a57432a0cd4697e3af47a04923c481ef9"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#a57432a0cd4697e3af47a04923c481ef9">dftfe::nonlinearSolverProblem::solution</a></div><div class="ttdeci">virtual void solution(std::vector&lt; double &gt; &amp;solution)=0</div><div class="ttdoc">Obtain current solution.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_a6f468b90032ab9339b639b20109706f5"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#a6f468b90032ab9339b639b20109706f5">dftfe::nonlinearSolverProblem::nonlinearSolverProblem</a></div><div class="ttdeci">nonlinearSolverProblem()</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_a8199691b5b2cb164c078be900440a659"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#a8199691b5b2cb164c078be900440a659">dftfe::nonlinearSolverProblem::getUnknownCountFlag</a></div><div class="ttdeci">virtual std::vector&lt; unsigned int &gt; getUnknownCountFlag() const =0</div><div class="ttdoc">For each unknown indicate whether that unknown should be accumulated. This functionality is needed in...</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_a81ca4f3595908a92b64750edcd6b1068"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#a81ca4f3595908a92b64750edcd6b1068">dftfe::nonlinearSolverProblem::update</a></div><div class="ttdeci">virtual void update(const std::vector&lt; double &gt; &amp;solution, const bool computeForces=true, const bool useSingleAtomSolutionsInitialGuess=false)=0</div><div class="ttdoc">Update solution.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_a859578af1f37f26d4a5e2d5481c4ceab"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#a859578af1f37f26d4a5e2d5481c4ceab">dftfe::nonlinearSolverProblem::~nonlinearSolverProblem</a></div><div class="ttdeci">virtual ~nonlinearSolverProblem()=0</div><div class="ttdoc">Destructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_aa7975ffa832002cd2ae29185590775be"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#aa7975ffa832002cd2ae29185590775be">dftfe::nonlinearSolverProblem::getMPICommunicator</a></div><div class="ttdeci">virtual const MPI_Comm &amp; getMPICommunicator()=0</div><div class="ttdoc">get MPI communicator.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_ab1d9fe730067d7e7f920b26daf06f117"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#ab1d9fe730067d7e7f920b26daf06f117">dftfe::nonlinearSolverProblem::getNumberUnknowns</a></div><div class="ttdeci">virtual unsigned int getNumberUnknowns() const =0</div><div class="ttdoc">Obtain number of unknowns.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_ab4406839bedb92f39ac663738c699bf1"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#ab4406839bedb92f39ac663738c699bf1">dftfe::nonlinearSolverProblem::gradient</a></div><div class="ttdeci">virtual void gradient(std::vector&lt; double &gt; &amp;gradient)=0</div><div class="ttdoc">Compute function gradient (aka forces).</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_ab69b0c16859fddb24baafb6c514a2612"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#ab69b0c16859fddb24baafb6c514a2612">dftfe::nonlinearSolverProblem::precondition</a></div><div class="ttdeci">virtual void precondition(std::vector&lt; double &gt; &amp;s, const std::vector&lt; double &gt; &amp;gradient)=0</div><div class="ttdoc">Apply preconditioner to function gradient.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html_aef5a7d70f38f60fc254553b3cf42c12d"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html#aef5a7d70f38f60fc254553b3cf42c12d">dftfe::nonlinearSolverProblem::save</a></div><div class="ttdeci">virtual void save()=0</div><div class="ttdoc">create checkpoint for the current state of the problem i.e problem domain and solution.</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<a href="#nested-classes">Classes</a> &#124;
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+  <div class="headertitle"><div class="title">nudgedElasticBandClass.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;vector&gt;</code><br />
+<code>#include &quot;<a class="el" href="nonlinear_solver_problem_8h_source.html">nonlinearSolverProblem.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="non_linear_solver_8h_source.html">nonLinearSolver.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_base_8h_source.html">dftBase.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dftfe_wrapper_8h_source.html">dftfeWrapper.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="constants_8h_source.html">constants.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="cg_p_r_p_non_linear_solver_8h_source.html">cgPRPNonLinearSolver.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_b_f_g_s_non_linear_solver_8h_source.html">BFGSNonLinearSolver.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_l_b_f_g_s_non_linear_solver_8h_source.html">LBFGSNonLinearSolver.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_8h_source.html">dft.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="file_readers_8h_source.html">fileReaders.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="force_8h_source.html">force.h</a>&gt;</code><br />
+<code>#include &lt;iomanip&gt;</code><br />
+<code>#include &lt;sys/stat.h&gt;</code><br />
+</div>
+<p><a href="nudged_elastic_band_class_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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diff --git a/nudged_elastic_band_class_8h_source.html b/nudged_elastic_band_class_8h_source.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">nudgedElasticBandClass.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="nudged_elastic_band_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef nudgedElasticBandClass_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define nudgedElasticBandClass_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &quot;<a class="code" href="nonlinear_solver_problem_8h.html">nonlinearSolverProblem.h</a>&quot;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="non_linear_solver_8h.html">nonLinearSolver.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="dft_base_8h.html">dftBase.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="dftfe_wrapper_8h.html">dftfeWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &lt;<a class="code" href="cg_p_r_p_non_linear_solver_8h.html">cgPRPNonLinearSolver.h</a>&gt;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;<a class="code" href="_b_f_g_s_non_linear_solver_8h.html">BFGSNonLinearSolver.h</a>&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &lt;<a class="code" href="_l_b_f_g_s_non_linear_solver_8h.html">LBFGSNonLinearSolver.h</a>&gt;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;<a class="code" href="dft_8h.html">dft.h</a>&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;<a class="code" href="file_readers_8h.html">fileReaders.h</a>&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;<a class="code" href="force_8h.html">force.h</a>&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="preprocessor">#include &lt;iomanip&gt;</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="preprocessor">#include &lt;sys/stat.h&gt;</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>{</div>
+<div class="foldopen" id="foldopen00039" data-start="{" data-end="};">
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html">   39</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1nudged_elastic_band_class.html">nudgedElasticBandClass</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1nonlinear_solver_problem.html">nonlinearSolverProblem</a></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>  {</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     * @brief First, sets the nebRestart path. Second, creates Step0 folder with coordinaes and domainVectors file.</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">     * Third, creates the array of pointers of dftClass for each image.</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * If in restart mode, calls function to read coordinates and initialise</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * parameters Sets solvermode: CGPT, LBFGS, BFGS</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a7d68888d8bc88ed6efdd698683c92b34">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a7d68888d8bc88ed6efdd698683c92b34">nudgedElasticBandClass</a>(<span class="keyword">const</span> std::string  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>                           <span class="keyword">const</span> std::string  restartFilesPath,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>                           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>                           <span class="keyword">const</span> <span class="keywordtype">bool</span>         restart,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>                           <span class="keyword">const</span> <span class="keywordtype">int</span>          verbosity,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>                           <span class="keyword">const</span> <span class="keywordtype">bool</span>         useDevice,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>                           <span class="keyword">const</span> <span class="keywordtype">int</span>          <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a5d6d53ead1f39d280a2c6fea6d420a04">d_numberOfImages</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>                           <span class="keyword">const</span> <span class="keywordtype">bool</span>         imageFreeze,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>                           <span class="keywordtype">double</span>             Kmax,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>                           <span class="keywordtype">double</span>             Kmin,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>                           <span class="keyword">const</span> <span class="keywordtype">double</span>       pathThreshold,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>                           <span class="keyword">const</span> <span class="keywordtype">int</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">maximumNEBIteration</a>,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>                           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_maxLineSearchIterCGPRP</a>,</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>                           <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_lbfgsNumPastSteps</a>,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>                           <span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_bfgsStepMethod</a>,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>                           <span class="keyword">const</span> <span class="keywordtype">double</span>       optimizermaxIonUpdateStep,</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>                           <span class="keyword">const</span> std::string &amp;optimizationSolver,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>                           <span class="keyword">const</span> std::string &amp;coordinatesFileNEB,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>                           <span class="keyword">const</span> std::string &amp;domainVectorsFileNEB,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>                           <span class="keyword">const</span> std::string &amp;ionRelaxFlagsFile);</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>    <span class="comment">//~nudgedElasticBandClass();</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a5b41557b3143f60e07012215c0a238c7">   72</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a5b41557b3143f60e07012215c0a238c7">d_kmax</a> = 0.1; <span class="comment">// 0.1 Ha/bohr</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a2a1a50bac3f5908ef4e1689c08800541">   73</a></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a2a1a50bac3f5908ef4e1689c08800541">d_kmin</a> = 0.1; <span class="comment">// 0.1Ha/bohr</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a254bee45ca7620bedbe88905cfbaea5a">   74</a></span>    <span class="keywordtype">int</span>    <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a254bee45ca7620bedbe88905cfbaea5a">d_NEBImageno</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     * @brief Calls optimizer(nonLinearClass) solve. Prints the Final NEB energies and forces.</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     * References:</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     * 1.</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     * https://pubs.aip.org/aip/jcp/article/113/22/9978/184858/Improved-tangent-estimate-in-the-nudged-elastic</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     * 2.</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * https://pubs.aip.org/aip/jcp/article/128/13/134106/977389/Optimization-methods-for-finding-minimum-energy</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a4a5bdb8cf2cfd7bed8705436f020f57d">   84</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a4a5bdb8cf2cfd7bed8705436f020f57d">findMEP</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     * @brief Returns the Normed vetor satistfying ||v||_2 = 1</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#af06d3ee71b8a7e14e22ad540b6bf0950">   89</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#af06d3ee71b8a7e14e22ad540b6bf0950">ReturnNormedVector</a>(std::vector&lt;double&gt; &amp;, <span class="keywordtype">int</span>);<span class="comment"></span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     * @brief Calculates the L-norm of a vector</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a3593fe4caca6c5c316e73d257d98c535">   94</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a3593fe4caca6c5c316e73d257d98c535">LNorm</a>(<span class="keywordtype">double</span> &amp;, std::vector&lt;double&gt;, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>);<span class="comment"></span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * @brief Identifies the images to freeze, calculates gradient.</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     * First prints the Image No., free energy and force error of each image</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * Prints activation energy of current step</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a70c9164a5d245c869a6c5c337210b9e7">  101</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a70c9164a5d245c869a6c5c337210b9e7">gradient</a>(std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a70c9164a5d245c869a6c5c337210b9e7">gradient</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * @brief Returns the total DoFs of the optimizer problem.</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a4d3a72449fd22ec8186fa9cafdcdba78">  106</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a4d3a72449fd22ec8186fa9cafdcdba78">getNumberUnknowns</a>() <span class="keyword">const</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     * @brief Updates the positions of atoms and the total step count.</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     * Calls dftPtr colve to compute eenergy and force for current step.</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a6d2d620d1855c1bf06764c5999e24823">  112</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a6d2d620d1855c1bf06764c5999e24823">update</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a0980b28edb852b0b34a31d55c060b896">solution</a>,</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">computeForces</a>      = <span class="keyword">true</span>,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSingleAtomSolutionsInitialGuess</a> = <span class="keyword">false</span>);<span class="comment"></span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * @brief Saves the output files for restart.</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#af51109e0dd719061f6032f308045e17e">  119</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#af51109e0dd719061f6032f308045e17e">save</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     * @brief initializes the data member d_relaxationFlags, nonlinearSolver,</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a9921e5bd4953e173828cba20dc22d7bf">  125</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a9921e5bd4953e173828cba20dc22d7bf">init</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     * @brief Not working. Finds the saddle point energy.</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a4ff4c252d4769546fe6a23bd8f83880d">  130</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a4ff4c252d4769546fe6a23bd8f83880d">value</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">functionValue</a>);</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment"></span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">    /// not implemented</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a3c0151986f8e1654aac12331dd96afd9">  134</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a3c0151986f8e1654aac12331dd96afd9">precondition</a>(std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">s</a>, <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a70c9164a5d245c869a6c5c337210b9e7">gradient</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">    /// not implemented</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a0980b28edb852b0b34a31d55c060b896">  137</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a0980b28edb852b0b34a31d55c060b896">solution</a>(std::vector&lt;double&gt; &amp;<a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a0980b28edb852b0b34a31d55c060b896">solution</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">    /// not implemented</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment"></span>    std::vector&lt;unsigned int&gt;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a6fa4140e9abab6987bb0e377fbc74e78">  140</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a6fa4140e9abab6987bb0e377fbc74e78">getUnknownCountFlag</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span> </div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#ad2133656cfd9d5bf22b87c98b7e7dd9f">  143</a></span>    std::vector&lt;std::unique_ptr&lt;dftfeWrapper&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#ad2133656cfd9d5bf22b87c98b7e7dd9f">d_dftfeWrapper</a>;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a23d6ebb90e7de9fdf3dc1b826d610fd6">  144</a></span>    <a class="code hl_class" href="classdftfe_1_1dft_base.html">dftBase</a> *                                  <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a23d6ebb90e7de9fdf3dc1b826d610fd6">d_dftPtr</a>;</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a1206b0aa6bfd1bf606ff5174b732849a">  145</a></span>    std::unique_ptr&lt;nonLinearSolver&gt;           <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a1206b0aa6bfd1bf606ff5174b732849a">d_nonLinearSolverPtr</a>;</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>    <span class="comment">// parallel communication objects</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#ae1ea6dd0940f428b81ee77571ddeeffa">  147</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#ae1ea6dd0940f428b81ee77571ddeeffa">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>    <span class="comment">// const unsigned int n_mpi_processes;</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a44531dc0481f1d3a5bb8bd3d8c6c9bbd">  149</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a44531dc0481f1d3a5bb8bd3d8c6c9bbd">d_this_mpi_process</a>;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>    <span class="comment">// conditional stream object</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a3878589f97e41ed2ad8bb2a694038875">  152</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a3878589f97e41ed2ad8bb2a694038875">pcout</a>;</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span> </div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#ae7978bde1958fb3c3d176aa5aef75a83">  154</a></span>    <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#ae7978bde1958fb3c3d176aa5aef75a83">d_verbosity</a>;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a37fd4f2bb8b833b932b331659ba3d254">  155</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a37fd4f2bb8b833b932b331659ba3d254">d_restartFilesPath</a>, <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#ac7ccecfbe95f5a081dc9165bca0e8bb1">d_solverRestartPath</a>;</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#abe6ef3969fd3e7dbf4045432b272b53a">  156</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#abe6ef3969fd3e7dbf4045432b272b53a">d_imageFreeze</a>;</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment"></span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">    /// total number of calls to update()</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a94e827ce5baa1b76916b11351515d691">  159</a></span><span class="comment"></span>    <span class="keywordtype">int</span>          <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a94e827ce5baa1b76916b11351515d691">d_totalUpdateCalls</a>;</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a5108b3c0fd69b5abe79f181098dc7732">  160</a></span>    <span class="keywordtype">int</span>          <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a5108b3c0fd69b5abe79f181098dc7732">d_startStep</a>;</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#acee16349cbba9823de49dee833688df6">  161</a></span>    <span class="keywordtype">int</span>          <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#acee16349cbba9823de49dee833688df6">d_solver</a>;</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#ab68f815c98b88a920b18faca4835f2f0">  162</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#ab68f815c98b88a920b18faca4835f2f0">d_isRestart</a>;</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a22ae18363e08cdc7fa10eadb84c4bffa">  163</a></span>    <span class="keywordtype">bool</span>         <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a22ae18363e08cdc7fa10eadb84c4bffa">d_solverRestart</a>;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a8edeefad251ebed37f02a9626438c82e">  164</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a8edeefad251ebed37f02a9626438c82e">d_restartFlag</a>;</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a879b013f2d1ed953e7a377bc3550d5ee">  165</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a879b013f2d1ed953e7a377bc3550d5ee">d_numberGlobalCharges</a>;</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a8356b6070aba09e4165e621d6db2e7cb">  166</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a8356b6070aba09e4165e621d6db2e7cb">d_maximumAtomForceToBeRelaxed</a>;</div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a5d6d53ead1f39d280a2c6fea6d420a04">  167</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a5d6d53ead1f39d280a2c6fea6d420a04">d_numberOfImages</a>;</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a38e4b9b90b4e3a9271ed478ca866decd">  168</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a38e4b9b90b4e3a9271ed478ca866decd">d_countrelaxationFlags</a>;</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>    <span class="comment">// Solver Details</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a53d09a3950b79e31236335be16e4bcd7">  170</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a53d09a3950b79e31236335be16e4bcd7">d_maximumNEBIteration</a>;</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a94ff51154576b59ee71626caf881e6cb">  171</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a94ff51154576b59ee71626caf881e6cb">d_optimizertolerance</a>;</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a498bb5e8bd62b10af0191d6b160f9a35">  172</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a498bb5e8bd62b10af0191d6b160f9a35">maxLineSearchIterCGPRP</a>;</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#ab5f347c4c0f185723a1fc29c9d441341">  173</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#ab5f347c4c0f185723a1fc29c9d441341">bfgsStepMethod</a>;</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a815a698b2a662da92f259cd4c60db84b">  174</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a815a698b2a662da92f259cd4c60db84b">d_optimizermaxIonUpdateStep</a>;</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a64c3040d72dd9884195e018a3b57c2cc">  175</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a64c3040d72dd9884195e018a3b57c2cc">lbfgsNumPastSteps</a>;</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a193e2c6433108f755fe4953ea2486052">  176</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a193e2c6433108f755fe4953ea2486052">d_optimizationSolver</a>;</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#ab7936651f089adf79d6e669b2f6e8a2f">  177</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#ab7936651f089adf79d6e669b2f6e8a2f">d_ionRelaxFlagsFile</a>;</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span> </div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a1ee6a488f4a18ce15846f21c6746e23f">  180</a></span>    std::map&lt;int, std::vector&lt;std::vector&lt;double&gt;&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a1ee6a488f4a18ce15846f21c6746e23f">d_atomLocationsInitial</a>;</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#ab1ef2becefbd70c5d43349321725deef">  181</a></span>    std::vector&lt;unsigned int&gt;                       <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#ab1ef2becefbd70c5d43349321725deef">d_relaxationFlags</a>;</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#aa2d65005c0516e7674d57724bf2f8fdd">  182</a></span>    std::vector&lt;double&gt;                             <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#aa2d65005c0516e7674d57724bf2f8fdd">d_externalForceOnAtom</a>;</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a962c6bfb54d7d3a789010cfae0141134">  183</a></span>    std::vector&lt;double&gt;                             <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a962c6bfb54d7d3a789010cfae0141134">d_ImageError</a>;</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#acb1cb7a6d1d6576dbc5297ac6d387ac0">  184</a></span>    std::vector&lt;double&gt;                             <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#acb1cb7a6d1d6576dbc5297ac6d387ac0">d_Length</a>;</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#aebea41fb0529dd4b0fdb506e801c3a8e">  185</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#aebea41fb0529dd4b0fdb506e801c3a8e">d_coordinatesFileNEB</a>, <a class="code hl_variable" href="classdftfe_1_1nudged_elastic_band_class.html#a7079ad9d44cb663380f1756ee34486f6">d_domainVectorsFileNEB</a>;</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#aa1a4ac64243daaead4171b23c874da6e">  187</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#aa1a4ac64243daaead4171b23c874da6e">getMPICommunicator</a>();</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment"></span> </div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">     * @brief Calculate the tangent between each image</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a90a3e1c746f57c4f4f5ba8e82948738f">  193</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a90a3e1c746f57c4f4f5ba8e82948738f">CalculatePathTangent</a>(<span class="keywordtype">int</span>, std::vector&lt;double&gt; &amp;);</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment"></span> </div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">     * @brief Calculates the force on atom along the tangent between images</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a7f0d81485ce18a331f66f01588af1068">  199</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a7f0d81485ce18a331f66f01588af1068">CalculateForceparallel</a>(<span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>                           std::vector&lt;double&gt; &amp;,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>                           <span class="keyword">const</span> std::vector&lt;double&gt; &amp;);<span class="comment"></span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">     * @brief Calculates force perpendicular to the tangent</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a650d1350971f9941c2bb3f152e63ceba">  206</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a650d1350971f9941c2bb3f152e63ceba">CalculateForceperpendicular</a>(<span class="keywordtype">int</span>,</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>                                std::vector&lt;double&gt; &amp;,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>                                <span class="keyword">const</span> std::vector&lt;double&gt; &amp;,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>                                <span class="keyword">const</span> std::vector&lt;double&gt; &amp;);</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span> </div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment"></span> </div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">     * @brief Calculates the force due to the spring.</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a70b97382141db346d572f186c16349b3">  216</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a70b97382141db346d572f186c16349b3">CalculateSpringForce</a>(<span class="keywordtype">int</span>, std::vector&lt;double&gt; &amp;, std::vector&lt;double&gt;);</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment"></span> </div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">     * @brief Calculates F_NEB = G_per+ F_spring</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a9257d35d3b5ad9345f284edd578679cb">  222</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a9257d35d3b5ad9345f284edd578679cb">CalculateForceonImage</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;,</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>                          <span class="keyword">const</span> std::vector&lt;double&gt; &amp;,</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>                          std::vector&lt;double&gt; &amp;);</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment"></span> </div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">     * @brief Calculate path length: max diaplacement of atoms</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#acd23065753962817bd09473b5aa8107b">  230</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#acd23065753962817bd09473b5aa8107b">CalculatePathLength</a>(<span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flag</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment"></span> </div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">     * @brief Write Restart files</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a32ca91d23647f1f9cb204ec424249666">  236</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a32ca91d23647f1f9cb204ec424249666">WriteRestartFiles</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">step</a>);</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span> </div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment"></span> </div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">     * @brief Find spring constant based on k_max and k_min.</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a8287c47bc8392739cf1785a836b12681">  243</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a8287c47bc8392739cf1785a836b12681">CalculateSpringConstant</a>(<span class="keywordtype">int</span>, <span class="keywordtype">double</span> &amp;);</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment"></span> </div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">     * @brief Calculate F_per norm</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#acc92144acefe48137b54d9bf2c832a3e">  249</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#acc92144acefe48137b54d9bf2c832a3e">ImageError</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">image</a>, <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Force</a>);</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment"></span> </div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">     * @brief  set() initalises all the private datamembers of nudgedElasticBandClass object from the parameters declared by user.</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a62c297ceaf7e870e89559802abdd8580">  255</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a62c297ceaf7e870e89559802abdd8580">set</a>();</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment"></span> </div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">     * @brief check for convergence.</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a8e25700ef519442e7dffd4bd54967799">  262</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a8e25700ef519442e7dffd4bd54967799">isConverged</a>() <span class="keyword">const</span>;<span class="comment"></span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment">     * @brief Check the restart files.</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno"><a class="line" href="classdftfe_1_1nudged_elastic_band_class.html#a7f179324e5c2d39426ee1d3a05dba36e">  267</a></span>    <a class="code hl_function" href="classdftfe_1_1nudged_elastic_band_class.html#a7f179324e5c2d39426ee1d3a05dba36e">checkRestart</a>(<span class="keywordtype">bool</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodic</a>);</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>  };</div>
+</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span> </div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span> </div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_f_g_s_non_linear_solver_8h_html"><div class="ttname"><a href="_b_f_g_s_non_linear_solver_8h.html">BFGSNonLinearSolver.h</a></div></div>
+<div class="ttc" id="a_l_b_f_g_s_non_linear_solver_8h_html"><div class="ttname"><a href="_l_b_f_g_s_non_linear_solver_8h.html">LBFGSNonLinearSolver.h</a></div></div>
+<div class="ttc" id="acg_p_r_p_non_linear_solver_8h_html"><div class="ttname"><a href="cg_p_r_p_non_linear_solver_8h.html">cgPRPNonLinearSolver.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_base_html"><div class="ttname"><a href="classdftfe_1_1dft_base.html">dftfe::dftBase</a></div><div class="ttdoc">abstract base class for dft</div><div class="ttdef"><b>Definition</b> dftBase.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1nonlinear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1nonlinear_solver_problem.html">dftfe::nonlinearSolverProblem</a></div><div class="ttdoc">Abstract class for solver functions.</div><div class="ttdef"><b>Definition</b> nonlinearSolverProblem.h:30</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html">dftfe::nudgedElasticBandClass</a></div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:40</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a0980b28edb852b0b34a31d55c060b896"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a0980b28edb852b0b34a31d55c060b896">dftfe::nudgedElasticBandClass::solution</a></div><div class="ttdeci">void solution(std::vector&lt; double &gt; &amp;solution)</div><div class="ttdoc">not implemented</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a1206b0aa6bfd1bf606ff5174b732849a"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a1206b0aa6bfd1bf606ff5174b732849a">dftfe::nudgedElasticBandClass::d_nonLinearSolverPtr</a></div><div class="ttdeci">std::unique_ptr&lt; nonLinearSolver &gt; d_nonLinearSolverPtr</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:145</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a193e2c6433108f755fe4953ea2486052"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a193e2c6433108f755fe4953ea2486052">dftfe::nudgedElasticBandClass::d_optimizationSolver</a></div><div class="ttdeci">std::string d_optimizationSolver</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:176</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a1ee6a488f4a18ce15846f21c6746e23f"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a1ee6a488f4a18ce15846f21c6746e23f">dftfe::nudgedElasticBandClass::d_atomLocationsInitial</a></div><div class="ttdeci">std::map&lt; int, std::vector&lt; std::vector&lt; double &gt; &gt; &gt; d_atomLocationsInitial</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:180</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a22ae18363e08cdc7fa10eadb84c4bffa"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a22ae18363e08cdc7fa10eadb84c4bffa">dftfe::nudgedElasticBandClass::d_solverRestart</a></div><div class="ttdeci">bool d_solverRestart</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a23d6ebb90e7de9fdf3dc1b826d610fd6"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a23d6ebb90e7de9fdf3dc1b826d610fd6">dftfe::nudgedElasticBandClass::d_dftPtr</a></div><div class="ttdeci">dftBase * d_dftPtr</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:144</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a254bee45ca7620bedbe88905cfbaea5a"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a254bee45ca7620bedbe88905cfbaea5a">dftfe::nudgedElasticBandClass::d_NEBImageno</a></div><div class="ttdeci">int d_NEBImageno</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:74</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a2a1a50bac3f5908ef4e1689c08800541"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a2a1a50bac3f5908ef4e1689c08800541">dftfe::nudgedElasticBandClass::d_kmin</a></div><div class="ttdeci">double d_kmin</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:73</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a32ca91d23647f1f9cb204ec424249666"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a32ca91d23647f1f9cb204ec424249666">dftfe::nudgedElasticBandClass::WriteRestartFiles</a></div><div class="ttdeci">void WriteRestartFiles(int step)</div><div class="ttdoc">Write Restart files.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a3593fe4caca6c5c316e73d257d98c535"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a3593fe4caca6c5c316e73d257d98c535">dftfe::nudgedElasticBandClass::LNorm</a></div><div class="ttdeci">void LNorm(double &amp;, std::vector&lt; double &gt;, int, int)</div><div class="ttdoc">Calculates the L-norm of a vector.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a37fd4f2bb8b833b932b331659ba3d254"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a37fd4f2bb8b833b932b331659ba3d254">dftfe::nudgedElasticBandClass::d_restartFilesPath</a></div><div class="ttdeci">std::string d_restartFilesPath</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:155</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a3878589f97e41ed2ad8bb2a694038875"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a3878589f97e41ed2ad8bb2a694038875">dftfe::nudgedElasticBandClass::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:152</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a38e4b9b90b4e3a9271ed478ca866decd"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a38e4b9b90b4e3a9271ed478ca866decd">dftfe::nudgedElasticBandClass::d_countrelaxationFlags</a></div><div class="ttdeci">unsigned int d_countrelaxationFlags</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:168</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a3c0151986f8e1654aac12331dd96afd9"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a3c0151986f8e1654aac12331dd96afd9">dftfe::nudgedElasticBandClass::precondition</a></div><div class="ttdeci">void precondition(std::vector&lt; double &gt; &amp;s, const std::vector&lt; double &gt; &amp;gradient)</div><div class="ttdoc">not implemented</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a44531dc0481f1d3a5bb8bd3d8c6c9bbd"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a44531dc0481f1d3a5bb8bd3d8c6c9bbd">dftfe::nudgedElasticBandClass::d_this_mpi_process</a></div><div class="ttdeci">const unsigned int d_this_mpi_process</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:149</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a498bb5e8bd62b10af0191d6b160f9a35"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a498bb5e8bd62b10af0191d6b160f9a35">dftfe::nudgedElasticBandClass::maxLineSearchIterCGPRP</a></div><div class="ttdeci">unsigned int maxLineSearchIterCGPRP</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:172</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a4a5bdb8cf2cfd7bed8705436f020f57d"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a4a5bdb8cf2cfd7bed8705436f020f57d">dftfe::nudgedElasticBandClass::findMEP</a></div><div class="ttdeci">int findMEP()</div><div class="ttdoc">Calls optimizer(nonLinearClass) solve. Prints the Final NEB energies and forces. References: 1....</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a4d3a72449fd22ec8186fa9cafdcdba78"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a4d3a72449fd22ec8186fa9cafdcdba78">dftfe::nudgedElasticBandClass::getNumberUnknowns</a></div><div class="ttdeci">unsigned int getNumberUnknowns() const</div><div class="ttdoc">Returns the total DoFs of the optimizer problem.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a4ff4c252d4769546fe6a23bd8f83880d"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a4ff4c252d4769546fe6a23bd8f83880d">dftfe::nudgedElasticBandClass::value</a></div><div class="ttdeci">void value(std::vector&lt; double &gt; &amp;functionValue)</div><div class="ttdoc">Not working. Finds the saddle point energy.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a5108b3c0fd69b5abe79f181098dc7732"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a5108b3c0fd69b5abe79f181098dc7732">dftfe::nudgedElasticBandClass::d_startStep</a></div><div class="ttdeci">int d_startStep</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:160</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a53d09a3950b79e31236335be16e4bcd7"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a53d09a3950b79e31236335be16e4bcd7">dftfe::nudgedElasticBandClass::d_maximumNEBIteration</a></div><div class="ttdeci">unsigned int d_maximumNEBIteration</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:170</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a5b41557b3143f60e07012215c0a238c7"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a5b41557b3143f60e07012215c0a238c7">dftfe::nudgedElasticBandClass::d_kmax</a></div><div class="ttdeci">double d_kmax</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:72</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a5d6d53ead1f39d280a2c6fea6d420a04"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a5d6d53ead1f39d280a2c6fea6d420a04">dftfe::nudgedElasticBandClass::d_numberOfImages</a></div><div class="ttdeci">unsigned int d_numberOfImages</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:167</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a62c297ceaf7e870e89559802abdd8580"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a62c297ceaf7e870e89559802abdd8580">dftfe::nudgedElasticBandClass::set</a></div><div class="ttdeci">void set()</div><div class="ttdoc">set() initalises all the private datamembers of nudgedElasticBandClass object from the parameters dec...</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a64c3040d72dd9884195e018a3b57c2cc"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a64c3040d72dd9884195e018a3b57c2cc">dftfe::nudgedElasticBandClass::lbfgsNumPastSteps</a></div><div class="ttdeci">unsigned int lbfgsNumPastSteps</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:175</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a650d1350971f9941c2bb3f152e63ceba"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a650d1350971f9941c2bb3f152e63ceba">dftfe::nudgedElasticBandClass::CalculateForceperpendicular</a></div><div class="ttdeci">void CalculateForceperpendicular(int, std::vector&lt; double &gt; &amp;, const std::vector&lt; double &gt; &amp;, const std::vector&lt; double &gt; &amp;)</div><div class="ttdoc">Calculates force perpendicular to the tangent.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a6d2d620d1855c1bf06764c5999e24823"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a6d2d620d1855c1bf06764c5999e24823">dftfe::nudgedElasticBandClass::update</a></div><div class="ttdeci">void update(const std::vector&lt; double &gt; &amp;solution, const bool computeForces=true, const bool useSingleAtomSolutionsInitialGuess=false)</div><div class="ttdoc">Updates the positions of atoms and the total step count. Calls dftPtr colve to compute eenergy and fo...</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a6fa4140e9abab6987bb0e377fbc74e78"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a6fa4140e9abab6987bb0e377fbc74e78">dftfe::nudgedElasticBandClass::getUnknownCountFlag</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; getUnknownCountFlag() const</div><div class="ttdoc">not implemented</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a7079ad9d44cb663380f1756ee34486f6"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a7079ad9d44cb663380f1756ee34486f6">dftfe::nudgedElasticBandClass::d_domainVectorsFileNEB</a></div><div class="ttdeci">std::string d_domainVectorsFileNEB</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:185</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a70b97382141db346d572f186c16349b3"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a70b97382141db346d572f186c16349b3">dftfe::nudgedElasticBandClass::CalculateSpringForce</a></div><div class="ttdeci">void CalculateSpringForce(int, std::vector&lt; double &gt; &amp;, std::vector&lt; double &gt;)</div><div class="ttdoc">Calculates the force due to the spring.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a70c9164a5d245c869a6c5c337210b9e7"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a70c9164a5d245c869a6c5c337210b9e7">dftfe::nudgedElasticBandClass::gradient</a></div><div class="ttdeci">void gradient(std::vector&lt; double &gt; &amp;gradient)</div><div class="ttdoc">Identifies the images to freeze, calculates gradient. First prints the Image No., free energy and for...</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a7d68888d8bc88ed6efdd698683c92b34"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a7d68888d8bc88ed6efdd698683c92b34">dftfe::nudgedElasticBandClass::nudgedElasticBandClass</a></div><div class="ttdeci">nudgedElasticBandClass(const std::string parameter_file, const std::string restartFilesPath, const MPI_Comm &amp;mpi_comm_parent, const bool restart, const int verbosity, const bool useDevice, const int d_numberOfImages, const bool imageFreeze, double Kmax, double Kmin, const double pathThreshold, const int maximumNEBIteration, const unsigned int _maxLineSearchIterCGPRP, const unsigned int _lbfgsNumPastSteps, const std::string &amp;_bfgsStepMethod, const double optimizermaxIonUpdateStep, const std::string &amp;optimizationSolver, const std::string &amp;coordinatesFileNEB, const std::string &amp;domainVectorsFileNEB, const std::string &amp;ionRelaxFlagsFile)</div><div class="ttdoc">First, sets the nebRestart path. Second, creates Step0 folder with coordinaes and domainVectors file....</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a7f0d81485ce18a331f66f01588af1068"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a7f0d81485ce18a331f66f01588af1068">dftfe::nudgedElasticBandClass::CalculateForceparallel</a></div><div class="ttdeci">void CalculateForceparallel(int, std::vector&lt; double &gt; &amp;, const std::vector&lt; double &gt; &amp;)</div><div class="ttdoc">Calculates the force on atom along the tangent between images.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a7f179324e5c2d39426ee1d3a05dba36e"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a7f179324e5c2d39426ee1d3a05dba36e">dftfe::nudgedElasticBandClass::checkRestart</a></div><div class="ttdeci">int checkRestart(bool &amp;periodic)</div><div class="ttdoc">Check the restart files.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a815a698b2a662da92f259cd4c60db84b"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a815a698b2a662da92f259cd4c60db84b">dftfe::nudgedElasticBandClass::d_optimizermaxIonUpdateStep</a></div><div class="ttdeci">double d_optimizermaxIonUpdateStep</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:174</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a8287c47bc8392739cf1785a836b12681"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a8287c47bc8392739cf1785a836b12681">dftfe::nudgedElasticBandClass::CalculateSpringConstant</a></div><div class="ttdeci">void CalculateSpringConstant(int, double &amp;)</div><div class="ttdoc">Find spring constant based on k_max and k_min.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a8356b6070aba09e4165e621d6db2e7cb"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a8356b6070aba09e4165e621d6db2e7cb">dftfe::nudgedElasticBandClass::d_maximumAtomForceToBeRelaxed</a></div><div class="ttdeci">double d_maximumAtomForceToBeRelaxed</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:166</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a879b013f2d1ed953e7a377bc3550d5ee"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a879b013f2d1ed953e7a377bc3550d5ee">dftfe::nudgedElasticBandClass::d_numberGlobalCharges</a></div><div class="ttdeci">unsigned int d_numberGlobalCharges</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:165</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a8e25700ef519442e7dffd4bd54967799"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a8e25700ef519442e7dffd4bd54967799">dftfe::nudgedElasticBandClass::isConverged</a></div><div class="ttdeci">bool isConverged() const</div><div class="ttdoc">check for convergence.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a8edeefad251ebed37f02a9626438c82e"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a8edeefad251ebed37f02a9626438c82e">dftfe::nudgedElasticBandClass::d_restartFlag</a></div><div class="ttdeci">unsigned int d_restartFlag</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:164</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a90a3e1c746f57c4f4f5ba8e82948738f"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a90a3e1c746f57c4f4f5ba8e82948738f">dftfe::nudgedElasticBandClass::CalculatePathTangent</a></div><div class="ttdeci">void CalculatePathTangent(int, std::vector&lt; double &gt; &amp;)</div><div class="ttdoc">Calculate the tangent between each image.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a9257d35d3b5ad9345f284edd578679cb"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a9257d35d3b5ad9345f284edd578679cb">dftfe::nudgedElasticBandClass::CalculateForceonImage</a></div><div class="ttdeci">void CalculateForceonImage(const std::vector&lt; double &gt; &amp;, const std::vector&lt; double &gt; &amp;, std::vector&lt; double &gt; &amp;)</div><div class="ttdoc">Calculates F_NEB = G_per+ F_spring.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a94e827ce5baa1b76916b11351515d691"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a94e827ce5baa1b76916b11351515d691">dftfe::nudgedElasticBandClass::d_totalUpdateCalls</a></div><div class="ttdeci">int d_totalUpdateCalls</div><div class="ttdoc">total number of calls to update()</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:159</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a94ff51154576b59ee71626caf881e6cb"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a94ff51154576b59ee71626caf881e6cb">dftfe::nudgedElasticBandClass::d_optimizertolerance</a></div><div class="ttdeci">double d_optimizertolerance</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:171</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a962c6bfb54d7d3a789010cfae0141134"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a962c6bfb54d7d3a789010cfae0141134">dftfe::nudgedElasticBandClass::d_ImageError</a></div><div class="ttdeci">std::vector&lt; double &gt; d_ImageError</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:183</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_a9921e5bd4953e173828cba20dc22d7bf"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#a9921e5bd4953e173828cba20dc22d7bf">dftfe::nudgedElasticBandClass::init</a></div><div class="ttdeci">void init()</div><div class="ttdoc">initializes the data member d_relaxationFlags, nonlinearSolver,</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_aa1a4ac64243daaead4171b23c874da6e"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#aa1a4ac64243daaead4171b23c874da6e">dftfe::nudgedElasticBandClass::getMPICommunicator</a></div><div class="ttdeci">const MPI_Comm &amp; getMPICommunicator()</div><div class="ttdoc">get MPI communicator.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_aa2d65005c0516e7674d57724bf2f8fdd"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#aa2d65005c0516e7674d57724bf2f8fdd">dftfe::nudgedElasticBandClass::d_externalForceOnAtom</a></div><div class="ttdeci">std::vector&lt; double &gt; d_externalForceOnAtom</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:182</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_ab1ef2becefbd70c5d43349321725deef"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#ab1ef2becefbd70c5d43349321725deef">dftfe::nudgedElasticBandClass::d_relaxationFlags</a></div><div class="ttdeci">std::vector&lt; unsigned int &gt; d_relaxationFlags</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:181</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_ab5f347c4c0f185723a1fc29c9d441341"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#ab5f347c4c0f185723a1fc29c9d441341">dftfe::nudgedElasticBandClass::bfgsStepMethod</a></div><div class="ttdeci">std::string bfgsStepMethod</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:173</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_ab68f815c98b88a920b18faca4835f2f0"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#ab68f815c98b88a920b18faca4835f2f0">dftfe::nudgedElasticBandClass::d_isRestart</a></div><div class="ttdeci">bool d_isRestart</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:162</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_ab7936651f089adf79d6e669b2f6e8a2f"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#ab7936651f089adf79d6e669b2f6e8a2f">dftfe::nudgedElasticBandClass::d_ionRelaxFlagsFile</a></div><div class="ttdeci">std::string d_ionRelaxFlagsFile</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:177</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_abe6ef3969fd3e7dbf4045432b272b53a"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#abe6ef3969fd3e7dbf4045432b272b53a">dftfe::nudgedElasticBandClass::d_imageFreeze</a></div><div class="ttdeci">bool d_imageFreeze</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:156</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_ac7ccecfbe95f5a081dc9165bca0e8bb1"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#ac7ccecfbe95f5a081dc9165bca0e8bb1">dftfe::nudgedElasticBandClass::d_solverRestartPath</a></div><div class="ttdeci">std::string d_solverRestartPath</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:155</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_acb1cb7a6d1d6576dbc5297ac6d387ac0"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#acb1cb7a6d1d6576dbc5297ac6d387ac0">dftfe::nudgedElasticBandClass::d_Length</a></div><div class="ttdeci">std::vector&lt; double &gt; d_Length</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:184</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_acc92144acefe48137b54d9bf2c832a3e"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#acc92144acefe48137b54d9bf2c832a3e">dftfe::nudgedElasticBandClass::ImageError</a></div><div class="ttdeci">void ImageError(int image, double &amp;Force)</div><div class="ttdoc">Calculate F_per norm.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_acd23065753962817bd09473b5aa8107b"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#acd23065753962817bd09473b5aa8107b">dftfe::nudgedElasticBandClass::CalculatePathLength</a></div><div class="ttdeci">double CalculatePathLength(bool flag) const</div><div class="ttdoc">Calculate path length: max diaplacement of atoms.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_acee16349cbba9823de49dee833688df6"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#acee16349cbba9823de49dee833688df6">dftfe::nudgedElasticBandClass::d_solver</a></div><div class="ttdeci">int d_solver</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:161</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_ad2133656cfd9d5bf22b87c98b7e7dd9f"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#ad2133656cfd9d5bf22b87c98b7e7dd9f">dftfe::nudgedElasticBandClass::d_dftfeWrapper</a></div><div class="ttdeci">std::vector&lt; std::unique_ptr&lt; dftfeWrapper &gt; &gt; d_dftfeWrapper</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:143</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_ae1ea6dd0940f428b81ee77571ddeeffa"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#ae1ea6dd0940f428b81ee77571ddeeffa">dftfe::nudgedElasticBandClass::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:147</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_ae7978bde1958fb3c3d176aa5aef75a83"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#ae7978bde1958fb3c3d176aa5aef75a83">dftfe::nudgedElasticBandClass::d_verbosity</a></div><div class="ttdeci">int d_verbosity</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:154</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_aebea41fb0529dd4b0fdb506e801c3a8e"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#aebea41fb0529dd4b0fdb506e801c3a8e">dftfe::nudgedElasticBandClass::d_coordinatesFileNEB</a></div><div class="ttdeci">std::string d_coordinatesFileNEB</div><div class="ttdef"><b>Definition</b> nudgedElasticBandClass.h:185</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_af06d3ee71b8a7e14e22ad540b6bf0950"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#af06d3ee71b8a7e14e22ad540b6bf0950">dftfe::nudgedElasticBandClass::ReturnNormedVector</a></div><div class="ttdeci">void ReturnNormedVector(std::vector&lt; double &gt; &amp;, int)</div><div class="ttdoc">Returns the Normed vetor satistfying ||v||_2 = 1.</div></div>
+<div class="ttc" id="aclassdftfe_1_1nudged_elastic_band_class_html_af51109e0dd719061f6032f308045e17e"><div class="ttname"><a href="classdftfe_1_1nudged_elastic_band_class.html#af51109e0dd719061f6032f308045e17e">dftfe::nudgedElasticBandClass::save</a></div><div class="ttdeci">void save()</div><div class="ttdoc">Saves the output files for restart.</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="adft_8h_html"><div class="ttname"><a href="dft_8h.html">dft.h</a></div></div>
+<div class="ttc" id="adft_base_8h_html"><div class="ttname"><a href="dft_base_8h.html">dftBase.h</a></div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="adftfe_wrapper_8h_html"><div class="ttname"><a href="dftfe_wrapper_8h.html">dftfeWrapper.h</a></div></div>
+<div class="ttc" id="afile_readers_8h_html"><div class="ttname"><a href="file_readers_8h.html">fileReaders.h</a></div><div class="ttdoc">Contains commonly used I/O file utils functions.</div></div>
+<div class="ttc" id="aforce_8h_html"><div class="ttname"><a href="force_8h.html">force.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anon_linear_solver_8h_html"><div class="ttname"><a href="non_linear_solver_8h.html">nonLinearSolver.h</a></div></div>
+<div class="ttc" id="anonlinear_solver_problem_8h_html"><div class="ttname"><a href="nonlinear_solver_problem_8h.html">nonlinearSolverProblem.h</a></div></div>
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diff --git a/oncv_class_8h.html b/oncv_class_8h.html
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#define-members">Macros</a>  </div>
+  <div class="headertitle"><div class="title">oncvClass.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;vector&quot;</code><br />
+<code>#include &quot;map&quot;</code><br />
+<code>#include &quot;<a class="el" href="_atom_centered_spherical_function_valence_density_spline_8h_source.html">AtomCenteredSphericalFunctionValenceDensitySpline.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="_atom_centered_spherical_function_core_density_spline_8h_source.html">AtomCenteredSphericalFunctionCoreDensitySpline.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="_atom_centered_spherical_function_local_potential_spline_8h_source.html">AtomCenteredSphericalFunctionLocalPotentialSpline.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="_atom_centered_spherical_function_projector_spline_8h_source.html">AtomCenteredSphericalFunctionProjectorSpline.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="_atom_centered_spherical_function_container_8h_source.html">AtomCenteredSphericalFunctionContainer.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="_atomic_centered_non_local_operator_8h_source.html">AtomicCenteredNonLocalOperator.h</a>&quot;</code><br />
+<code>#include &lt;memory&gt;</code><br />
+<code>#include &lt;<a class="el" href="_memory_space_type_8h_source.html">MemorySpaceType.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="_type_config_8h_source.html">TypeConfig.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="dft_utils_8h_source.html">dftUtils.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&quot;</code><br />
+<code>#include &lt;<a class="el" href="_b_l_a_s_wrapper_8h_source.html">BLASWrapper.h</a>&gt;</code><br />
+<code>#include &lt;xc.h&gt;</code><br />
+<code>#include &lt;<a class="el" href="exc_manager_8h_source.html">excManager.h</a>&gt;</code><br />
+<code>#include &quot;../src/pseudo/oncv/oncvClass.t.cc&quot;</code><br />
+</div>
+<p><a href="oncv_class_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1oncv_class.html">dftfe::oncvClass&lt; ValueType, memorySpace &gt;</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="define-members" name="define-members"></a>
+Macros</h2></td></tr>
+<tr class="memitem:a889ec205c635b219999c761b28cc39ba" id="r_a889ec205c635b219999c761b28cc39ba"><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="#a889ec205c635b219999c761b28cc39ba">omp_get_thread_num</a>()&#160;&#160;&#160;0</td></tr>
+<tr class="separator:a889ec205c635b219999c761b28cc39ba"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table>
+<h2 class="groupheader">Macro Definition Documentation</h2>
+<a id="a889ec205c635b219999c761b28cc39ba" name="a889ec205c635b219999c761b28cc39ba"></a>
+<h2 class="memtitle"><span class="permalink"><a href="#a889ec205c635b219999c761b28cc39ba">&#9670;&#160;</a></span>omp_get_thread_num</h2>
+
+<div class="memitem">
+<div class="memproto">
+      <table class="memname">
+        <tr>
+          <td class="memname">#define omp_get_thread_num</td>
+          <td>(</td>
+          <td class="paramname"><span class="paramname"></span></td><td>)</td>
+          <td>&#160;&#160;&#160;0</td>
+        </tr>
+      </table>
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+
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+<!-- start footer part -->
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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diff --git a/oncv_class_8h_source.html b/oncv_class_8h_source.html
new file mode 100644
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+++ b/oncv_class_8h_source.html
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+<meta name="generator" content="Doxygen 1.10.0"/>
+<meta name="viewport" content="width=device-width, initial-scale=1"/>
+<title>DFT-FE: workspace/include/oncvClass.h Source File</title>
+<link href="tabs.css" rel="stylesheet" type="text/css"/>
+<script type="text/javascript" src="jquery.js"></script>
+<script type="text/javascript" src="dynsections.js"></script>
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+ <tbody>
+ <tr id="projectrow">
+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
+ </tr>
+ </tbody>
+</table>
+</div>
+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
+<script type="text/javascript">
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+/* @license magnet:?xt=urn:btih:d3d9a9a6595521f9666a5e94cc830dab83b65699&amp;dn=expat.txt MIT */
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+<!-- window showing the filter options -->
+<div id="MSearchSelectWindow"
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+<div id="nav-path" class="navpath">
+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
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+  <div class="headertitle"><div class="title">oncvClass.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="oncv_class_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef DFTFE_ONCVCLASS_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define DFTFE_ONCVCLASS_H</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;vector&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;map&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_valence_density_spline_8h.html">AtomCenteredSphericalFunctionValenceDensitySpline.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_core_density_spline_8h.html">AtomCenteredSphericalFunctionCoreDensitySpline.h</a>&quot;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_local_potential_spline_8h.html">AtomCenteredSphericalFunctionLocalPotentialSpline.h</a>&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_projector_spline_8h.html">AtomCenteredSphericalFunctionProjectorSpline.h</a>&quot;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &quot;<a class="code" href="_atom_centered_spherical_function_container_8h.html">AtomCenteredSphericalFunctionContainer.h</a>&quot;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#include &quot;<a class="code" href="_atomic_centered_non_local_operator_8h.html">AtomicCenteredNonLocalOperator.h</a>&quot;</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#include &lt;memory&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#include &lt;<a class="code" href="_memory_space_type_8h.html">MemorySpaceType.h</a>&gt;</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#include &lt;<a class="code" href="_type_config_8h.html">TypeConfig.h</a>&gt;</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="preprocessor">#include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="preprocessor">#include &quot;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="preprocessor">#include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="preprocessor">#include &lt;xc.h&gt;</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="preprocessor">#include &lt;<a class="code" href="exc_manager_8h.html">excManager.h</a>&gt;</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="preprocessor">#ifdef _OPENMP</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="preprocessor">#  include &lt;omp.h&gt;</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="preprocessor">#else</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="oncv_class_8h.html#a889ec205c635b219999c761b28cc39ba">   43</a></span><span class="preprocessor">#  define omp_get_thread_num() 0</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>{</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> ValueType, dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00048" data-start="{" data-end="};">
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html">   48</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1oncv_class.html">oncvClass</a></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>  {</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a3c6f58b62a3100ebd6e3e0978f5bf2df">   51</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a3c6f58b62a3100ebd6e3e0978f5bf2df">oncvClass</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>              <span class="keyword">const</span> std::string &amp;           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scratchFolderName</a>,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>              <span class="keyword">const</span> std::set&lt;unsigned int&gt; &amp;atomTypes,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>              <span class="keyword">const</span> <span class="keywordtype">bool</span>                    floatingNuclearCharges,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>              <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nOMPThreads</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>              <span class="keyword">const</span> std::map&lt;unsigned int, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomAttributes</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>              <span class="keyword">const</span> <span class="keywordtype">bool</span>                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">reproducibleOutput</a>,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>              <span class="keyword">const</span> <span class="keywordtype">int</span>                                   verbosity,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>              <span class="keyword">const</span> <span class="keywordtype">bool</span>                                  useDevice);<span class="comment"></span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * @brief Initialises all the data members with addresses/values to/of dftClass.</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * @param[in] densityQuadratureId quadratureId for density.</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * @param[in] localContributionQuadratureId quadratureId for local/zero</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * potential</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * @param[in] nuclearChargeQuadratureIdElectro quadratureId for nuclear</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     * charges</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * @param[in] densityQuadratureIdElectro quadratureId for density in</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * Electrostatics mesh</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * @param[in] excFunctionalPtr address XC functional pointer</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * @param[in] numEigenValues number of eigenvalues</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * @param[in] atomLocations atomic Coordinates</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * @param[in] imageIds image IDs of periodic cell</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * @param[in] periodicCoords coordinates of image atoms</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a54f3323bf59153052adf3059c171ed26">   77</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a54f3323bf59153052adf3059c171ed26">initialise</a>(</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      std::shared_ptr&lt;</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsHostPtr</a>,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">if</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">defined</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DFTFE_WITH_DEVICE</a>)</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">shared_ptr</a>&lt;</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::basis::FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ValueType</a>,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>                                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>                                        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::DEVICE&gt;&gt;</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsDevicePtr</a>,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endif</a></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">shared_ptr</a>&lt;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::linearAlgebra::BLASWrapper&lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtrHost</a>,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">if</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">defined</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DFTFE_WITH_DEVICE</a>)</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">shared_ptr</a>&lt;</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::linearAlgebra::BLASWrapper&lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::DEVICE&gt;&gt;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtrDevice</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>#<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endif</a></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureId</a>,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localContributionQuadratureId</a>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sparsityPatternQuadratureId</a>,</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nlpspQuadratureId</a>,</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">densityQuadratureIdElectro</a>,</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">shared_ptr</a>&lt;<a class="code hl_class" href="classdftfe_1_1exc_manager.html">excManager</a>&gt;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">excFunctionalPtr</a>,</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;atomLocations,</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numEigenValues</a>);</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment"></span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     * @brief Initialises all the data members with addresses/values to/of dftClass.</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     * @param[in] densityQuadratureId quadratureId for density.</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     * @param[in] localContributionQuadratureId quadratureId for local/zero</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * potential</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     * @param[in] nuclearChargeQuadratureIdElectro quadratureId for nuclear</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * charges</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     * @param[in] densityQuadratureIdElectro quadratureId for density in</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * Electrostatics mesh</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     * @param[in] bQuadValuesAllAtoms address of nuclear charge field</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * @param[in] excFunctionalPtr address XC functional pointer</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     * @param[in] numEigenValues number of eigenvalues</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     * @param[in] atomLocations atomic Coordinates</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     * @param[in] imageIds image IDs of periodic cell</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * @param[in] periodicCoords coordinates of image atoms</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a3bc3752e65bdd86742b773baef80a51c">  123</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a3bc3752e65bdd86742b773baef80a51c">initialiseNonLocalContribution</a>(</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;atomLocations,</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>      <span class="keyword">const</span> std::vector&lt;int&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicCoords</a>,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>,</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointCoordinates</a>,</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">updateNonlocalSparsity</a>);</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a9fa5d93e74cfe3a8ded4ab8c189652e6">  133</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a9fa5d93e74cfe3a8ded4ab8c189652e6">initialiseNonLocalContribution</a>(</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;        atomLocations,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <span class="keyword">const</span> std::vector&lt;int&gt; &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicCoords</a>,</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>,</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointCoordinates</a>,</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">updateNonlocalSparsity</a>,</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>      <span class="keyword">const</span> std::map&lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>, std::vector&lt;int&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sparsityPattern</a>,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;dealii::CellId&gt;&gt;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elementIdsInAtomCompactSupport</a>,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;unsigned int&gt;&gt;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>        &amp;                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">elementIndexesInAtomCompactSupport</a>,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>      <span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomIdsInCurrentProcess</a>,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberElements</a>);</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span> </div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment"></span> </div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">     * @brief Initialises local potential</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ab649f3ce7e8f7140673d9fbdd6f0069e">  153</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#ab649f3ce7e8f7140673d9fbdd6f0069e">initLocalPotential</a>();</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span> </div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a6e86b53a87b21d0983740ed360b683f5">  156</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a6e86b53a87b21d0983740ed360b683f5">getRadialValenceDensity</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Znum</a>,</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>                            <span class="keywordtype">double</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rad</a>,</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>                            std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Val</a>);</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a69b1241cd6fc86f6198878d60279dfda">  161</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a69b1241cd6fc86f6198878d60279dfda">getRadialValenceDensity</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Znum</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rad</a>);</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span> </div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a7d3800e72b1e78b374a4b9ac706029c1">  164</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a7d3800e72b1e78b374a4b9ac706029c1">getRmaxValenceDensity</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Znum</a>);</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span> </div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#adbc0aa4980fec0e849cf543a8fd6aaae">  167</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#adbc0aa4980fec0e849cf543a8fd6aaae">getRadialCoreDensity</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Znum</a>,</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>                         <span class="keywordtype">double</span>               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rad</a>,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>                         std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Val</a>);</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span> </div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ac12226142a9128cfe0c2e036b6afa4a9">  172</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#ac12226142a9128cfe0c2e036b6afa4a9">getRadialCoreDensity</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Znum</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rad</a>);</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span> </div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ace9648cbfebefb97aa190afcb098a300">  175</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#ace9648cbfebefb97aa190afcb098a300">getRmaxCoreDensity</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Znum</a>);</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span> </div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#af3616fdfa7949d0443b0bd9880051e58">  178</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#af3616fdfa7949d0443b0bd9880051e58">getRadialLocalPseudo</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Znum</a>, <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rad</a>);</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a6622f839568e32485ed07bb5f66fd08a">  181</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a6622f839568e32485ed07bb5f66fd08a">getRmaxLocalPot</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Znum</a>);</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span> </div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a94fe3b90df923da245c7cea8e1929ea0">  184</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a94fe3b90df923da245c7cea8e1929ea0">coreNuclearDensityPresent</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Znum</a>);</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>    <span class="comment">// Returns the number of Projectors for the given atomID in cooridnates List</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a414a78c70dc7a9aaddf68781e8f357b4">  187</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a414a78c70dc7a9aaddf68781e8f357b4">getTotalNumberOfSphericalFunctionsForAtomId</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atomId</a>);</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>    <span class="comment">// Returns the Total Number of atoms with support in the processor</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#aaad17813401b342aeed93c3007cc8691">  190</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#aaad17813401b342aeed93c3007cc8691">getTotalNumberOfAtomsInCurrentProcessor</a>();</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>    <span class="comment">// Returns the atomID in coordinates list for the iAtom index.</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a2fa66c12a14bdce8840c7c6a95905814">  193</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a2fa66c12a14bdce8840c7c6a95905814">getAtomIdInCurrentProcessor</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iAtom</a>);</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span> </div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span> </div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ab03967e14c183bf089c35645259085b6">  197</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#ab03967e14c183bf089c35645259085b6">getCouplingMatrix</a>();</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span> </div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span> </div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>    <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AtomicCenteredNonLocalOperator&lt;ValueType, memorySpace&gt;</a>&gt;</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a2a4317dbef1da3cbe10eaa2f7705fe99">  202</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a2a4317dbef1da3cbe10eaa2f7705fe99">getNonLocalOperator</a>();</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span> </div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">     * @brief Converts the periodic image data structure to relevant form for the container class</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">     * @param[in] atomLocations atomic Coordinates</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">     * @param[in] imageIds image IDs of periodic cell</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">     * @param[in] periodicCoords coordinates of image atoms</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">     * @param[out] imageIdsTemp image IDs of periodic cell</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">     * @param[out] imageCoordsTemp coordinates of image atoms</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a614b124743e0d485d7d64b878e426a1e">  214</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a614b124743e0d485d7d64b878e426a1e">setImageCoordinates</a>(<span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;atomLocations,</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>                        <span class="keyword">const</span> std::vector&lt;int&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>                        <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicCoords</a>,</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>                        std::vector&lt;unsigned int&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIdsTemp</a>,</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>                        std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageCoordsTemp</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">     * @brief Creating Density splines for all atomTypes</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a18ff60320230b2b007c1f8c1ab9637d4">  223</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a18ff60320230b2b007c1f8c1ab9637d4">createAtomCenteredSphericalFunctionsForDensities</a>();</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span> </div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a244be0f11494bbe292c8709ecdfc0898">  226</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a244be0f11494bbe292c8709ecdfc0898">computeNonlocalPseudoPotentialConstants</a>();</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ac4b2ead17fb2889606d7e7b4df45ad73">  228</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#ac4b2ead17fb2889606d7e7b4df45ad73">createAtomCenteredSphericalFunctionsForProjectors</a>();</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a454c2aa42259ac1802a9f5ec1e4cb0a2">  230</a></span>    <a class="code hl_function" href="classdftfe_1_1oncv_class.html#a454c2aa42259ac1802a9f5ec1e4cb0a2">createAtomCenteredSphericalFunctionsForLocalPotential</a>();</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span> </div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ab4d7de88095d1bfd631d2d2d11518b7b">  234</a></span>      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ab4d7de88095d1bfd631d2d2d11518b7b">d_BLASWrapperHostPtr</a>;</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_BLASWrapperDevicePtr</a>;</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a2bb7fb6a248eeacd45d53aebd4b4580c">  240</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a2bb7fb6a248eeacd45d53aebd4b4580c">d_nonLocalPseudoPotentialConstants</a>;</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>    std::map&lt;unsigned int, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ac262da90e04d3805d5e5edc0490d9596">  242</a></span>                                                        <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ac262da90e04d3805d5e5edc0490d9596">d_atomicNonLocalPseudoPotentialConstants</a>;</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a6d2cac1e3a407762b12bd71ccc86203d">  243</a></span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;ValueType, memorySpace&gt;</a> <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a6d2cac1e3a407762b12bd71ccc86203d">d_couplingMatrixEntries</a>;</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span> </div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a8ca482794f227efab454a99eda661b8c">  245</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a8ca482794f227efab454a99eda661b8c">d_HamiltonianCouplingMatrixEntriesUpdated</a>;</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>    std::vector&lt;std::shared_ptr&lt;AtomCenteredSphericalFunctionBase&gt;&gt;</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ab2cd3503a80623aa64077448377d0912">  247</a></span>      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ab2cd3503a80623aa64077448377d0912">d_atomicWaveFnsVector</a>;</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>    std::shared_ptr&lt;AtomCenteredSphericalFunctionContainer&gt;</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a7b032b0e88aa786a91adb6a2f83d6d60">  249</a></span>      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a7b032b0e88aa786a91adb6a2f83d6d60">d_atomicProjectorFnsContainer</a>;</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>    std::map&lt;std::pair&lt;unsigned int, unsigned int&gt;,</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>             std::shared_ptr&lt;AtomCenteredSphericalFunctionBase&gt;&gt;</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ad22c07bc6faafb7914f8f9769921f76f">  252</a></span>      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ad22c07bc6faafb7914f8f9769921f76f">d_atomicProjectorFnsMap</a>;</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span> </div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>    <span class="comment">// parallel communication objects</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a6e9da80974a710bb8aacc9fd0b5897a0">  255</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>     <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a6e9da80974a710bb8aacc9fd0b5897a0">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a399ccc145b57bf27c377c526508a8939">  256</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a399ccc145b57bf27c377c526508a8939">d_this_mpi_process</a>;</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span> </div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span>    <span class="comment">// conditional stream object</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#aba0940f60ee3c9e7edcd107c81ead622">  259</a></span>    dealii::ConditionalOStream  <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#aba0940f60ee3c9e7edcd107c81ead622">pcout</a>;</div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#aca7c5e3da2335f18ed8f9ba7e3e5461e">  260</a></span>    <span class="keywordtype">bool</span>                        <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#aca7c5e3da2335f18ed8f9ba7e3e5461e">d_useDevice</a>;</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a9a8422e6cbc8baa0428fbc2efa2c316c">  261</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a9a8422e6cbc8baa0428fbc2efa2c316c">d_densityQuadratureId</a>;</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a6aeed0a559268316259ae9acf8d77f0a">  262</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a6aeed0a559268316259ae9acf8d77f0a">d_localContributionQuadratureId</a>;</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a76afe24947f2b7a476a70396c8ac4d88">  263</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a76afe24947f2b7a476a70396c8ac4d88">d_nuclearChargeQuadratureIdElectro</a>;</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ac009aaf7e4c27ec774355426c00ca950">  264</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ac009aaf7e4c27ec774355426c00ca950">d_densityQuadratureIdElectro</a>;</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a8448c90ddd813d9c7786d1fea7b7aee5">  265</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a8448c90ddd813d9c7786d1fea7b7aee5">d_sparsityPatternQuadratureId</a>;</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a55c2903d5287cee0a8b7509011ab63a3">  266</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a55c2903d5287cee0a8b7509011ab63a3">d_nlpspQuadratureId</a>;</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a2738e2bf3c4dc8f7442b33ab046ce8da">  267</a></span>    std::shared_ptr&lt;excManager&gt; <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a2738e2bf3c4dc8f7442b33ab046ce8da">d_excManagerPtr</a>;</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>      dftfe::basis::</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>        FEBasisOperations&lt;ValueType, double, dftfe::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ace4ca67be90a43940f0ffdd66ef64405">  271</a></span>      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ace4ca67be90a43940f0ffdd66ef64405">d_BasisOperatorHostPtr</a>;</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>      dftfe::basis::</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>        FEBasisOperations&lt;ValueType, double, dftfe::utils::MemorySpace::DEVICE&gt;&gt;</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">d_BasisOperatorDevicePtr</a>;</div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span> </div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a3a4a71e6ac7add40006e04176e3c8050">  279</a></span>    std::map&lt;unsigned int, bool&gt;                      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a3a4a71e6ac7add40006e04176e3c8050">d_atomTypeCoreFlagMap</a>;</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a8ebeccc08a262e72b97892cb3529b4ba">  280</a></span>    <span class="keywordtype">bool</span>                                              <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a8ebeccc08a262e72b97892cb3529b4ba">d_floatingNuclearCharges</a>;</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a0ab4d3ee166eafe76c5cd59df099658f">  281</a></span>    <span class="keywordtype">int</span>                                               <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a0ab4d3ee166eafe76c5cd59df099658f">d_verbosity</a>;</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a5ed7f127eb1d8848c23e90105c3b09dd">  282</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt;                  <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a5ed7f127eb1d8848c23e90105c3b09dd">d_atomLocations</a>;</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a96c931f44ed32297bda0461278636145">  283</a></span>    std::set&lt;unsigned int&gt;                            <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a96c931f44ed32297bda0461278636145">d_atomTypes</a>;</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ac07e0f1752b3a37bb90cc37f972f310a">  284</a></span>    std::map&lt;unsigned int, std::vector&lt;unsigned int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ac07e0f1752b3a37bb90cc37f972f310a">d_atomTypesList</a>;</div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#af0fba53b6fe939ddae72135ae0fb51ee">  285</a></span>    std::string                                       <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#af0fba53b6fe939ddae72135ae0fb51ee">d_dftfeScratchFolderName</a>;</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#aad1ba1a5e18d3ec784fd93e38c9ac508">  286</a></span>    std::vector&lt;int&gt;                                  <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#aad1ba1a5e18d3ec784fd93e38c9ac508">d_imageIds</a>;</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a6b635304de3012a25a92bc675dc86cd0">  287</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt;                  <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a6b635304de3012a25a92bc675dc86cd0">d_imagePositions</a>;</div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ac33ddb8c9a905e62d647f9cb1e2c9fdd">  288</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ac33ddb8c9a905e62d647f9cb1e2c9fdd">d_numEigenValues</a>;</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#add8351afa43934871ee87f88528738f2">  289</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#add8351afa43934871ee87f88528738f2">d_nOMPThreads</a>;</div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span> </div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span>    <span class="comment">// Creating Object for Atom Centerd Nonlocal Operator</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>    std::shared_ptr&lt;AtomicCenteredNonLocalOperator&lt;ValueType, memorySpace&gt;&gt;</div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a408dddade5687b6b6ce79466a5770031">  293</a></span>      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a408dddade5687b6b6ce79466a5770031">d_nonLocalOperator</a>;</div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span> </div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span> </div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>    std::vector&lt;std::shared_ptr&lt;AtomCenteredSphericalFunctionBase&gt;&gt;</div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a818cf37106b4b91703460e31da7fd2d9">  297</a></span>      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a818cf37106b4b91703460e31da7fd2d9">d_atomicProjectorFnsVector</a>;</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>    std::vector&lt;std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>                         std::shared_ptr&lt;AtomCenteredSphericalFunctionBase&gt;&gt;&gt;</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#accfa27393408cdd01fc62335ec4aa91a">  300</a></span>      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#accfa27393408cdd01fc62335ec4aa91a">d_atomicLocalPotVector</a>;</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>    std::vector&lt;std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>                         std::shared_ptr&lt;AtomCenteredSphericalFunctionBase&gt;&gt;&gt;</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ac548fe15ac89e596b3b38f72952ed862">  303</a></span>      <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ac548fe15ac89e596b3b38f72952ed862">d_atomicValenceDensityVector</a>;</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span>    std::vector&lt;std::map&lt;<span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>,</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span>                         std::shared_ptr&lt;AtomCenteredSphericalFunctionBase&gt;&gt;&gt;</div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d">  306</a></span>         <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d">d_atomicCoreDensityVector</a>;</div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#ac6308555ef3feac3a3da0c3ad5f8f51f">  307</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#ac6308555ef3feac3a3da0c3ad5f8f51f">d_reproducible_output</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span><span class="comment">    /// FIXME: eventually it should be a map of atomic number to struct-</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span><span class="comment">    /// {valence number, mesh input etc}</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno"><a class="line" href="classdftfe_1_1oncv_class.html#a0650e7b66328292ca34bb294c2ec3c6e">  310</a></span><span class="comment"></span>    std::map&lt;unsigned int, unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1oncv_class.html#a0650e7b66328292ca34bb294c2ec3c6e">d_atomTypeAtributes</a>;</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span> </div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span> </div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span> </div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>  }; <span class="comment">// end of class</span></div>
+</div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span> </div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span><span class="preprocessor">#include &quot;../src/pseudo/oncv/oncvClass.t.cc&quot;</span></div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span><span class="preprocessor">#endif </span><span class="comment">//  DFTFE_PSEUDOPOTENTIALBASE_H</span></div>
+<div class="ttc" id="a_atom_centered_spherical_function_container_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_container_8h.html">AtomCenteredSphericalFunctionContainer.h</a></div></div>
+<div class="ttc" id="a_atom_centered_spherical_function_core_density_spline_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_core_density_spline_8h.html">AtomCenteredSphericalFunctionCoreDensitySpline.h</a></div></div>
+<div class="ttc" id="a_atom_centered_spherical_function_local_potential_spline_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_local_potential_spline_8h.html">AtomCenteredSphericalFunctionLocalPotentialSpline.h</a></div></div>
+<div class="ttc" id="a_atom_centered_spherical_function_projector_spline_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_projector_spline_8h.html">AtomCenteredSphericalFunctionProjectorSpline.h</a></div></div>
+<div class="ttc" id="a_atom_centered_spherical_function_valence_density_spline_8h_html"><div class="ttname"><a href="_atom_centered_spherical_function_valence_density_spline_8h.html">AtomCenteredSphericalFunctionValenceDensitySpline.h</a></div></div>
+<div class="ttc" id="a_atomic_centered_non_local_operator_8h_html"><div class="ttname"><a href="_atomic_centered_non_local_operator_8h.html">AtomicCenteredNonLocalOperator.h</a></div></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="a_memory_space_type_8h_html"><div class="ttname"><a href="_memory_space_type_8h.html">MemorySpaceType.h</a></div></div>
+<div class="ttc" id="a_type_config_8h_html"><div class="ttname"><a href="_type_config_8h.html">TypeConfig.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1exc_manager_html"><div class="ttname"><a href="classdftfe_1_1exc_manager.html">dftfe::excManager</a></div><div class="ttdef"><b>Definition</b> excManager.h:27</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html"><div class="ttname"><a href="classdftfe_1_1oncv_class.html">dftfe::oncvClass</a></div><div class="ttdef"><b>Definition</b> oncvClass.h:49</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a0650e7b66328292ca34bb294c2ec3c6e"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a0650e7b66328292ca34bb294c2ec3c6e">dftfe::oncvClass::d_atomTypeAtributes</a></div><div class="ttdeci">std::map&lt; unsigned int, unsigned int &gt; d_atomTypeAtributes</div><div class="ttdef"><b>Definition</b> oncvClass.h:310</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a0ab4d3ee166eafe76c5cd59df099658f"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a0ab4d3ee166eafe76c5cd59df099658f">dftfe::oncvClass::d_verbosity</a></div><div class="ttdeci">int d_verbosity</div><div class="ttdef"><b>Definition</b> oncvClass.h:281</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a18ff60320230b2b007c1f8c1ab9637d4"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a18ff60320230b2b007c1f8c1ab9637d4">dftfe::oncvClass::createAtomCenteredSphericalFunctionsForDensities</a></div><div class="ttdeci">void createAtomCenteredSphericalFunctionsForDensities()</div><div class="ttdoc">Creating Density splines for all atomTypes.</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a244be0f11494bbe292c8709ecdfc0898"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a244be0f11494bbe292c8709ecdfc0898">dftfe::oncvClass::computeNonlocalPseudoPotentialConstants</a></div><div class="ttdeci">void computeNonlocalPseudoPotentialConstants()</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a2738e2bf3c4dc8f7442b33ab046ce8da"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a2738e2bf3c4dc8f7442b33ab046ce8da">dftfe::oncvClass::d_excManagerPtr</a></div><div class="ttdeci">std::shared_ptr&lt; excManager &gt; d_excManagerPtr</div><div class="ttdef"><b>Definition</b> oncvClass.h:267</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a2a4317dbef1da3cbe10eaa2f7705fe99"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a2a4317dbef1da3cbe10eaa2f7705fe99">dftfe::oncvClass::getNonLocalOperator</a></div><div class="ttdeci">const std::shared_ptr&lt; AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt; &gt; getNonLocalOperator()</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a2bb7fb6a248eeacd45d53aebd4b4580c"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a2bb7fb6a248eeacd45d53aebd4b4580c">dftfe::oncvClass::d_nonLocalPseudoPotentialConstants</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_nonLocalPseudoPotentialConstants</div><div class="ttdef"><b>Definition</b> oncvClass.h:240</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a2fa66c12a14bdce8840c7c6a95905814"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a2fa66c12a14bdce8840c7c6a95905814">dftfe::oncvClass::getAtomIdInCurrentProcessor</a></div><div class="ttdeci">unsigned int getAtomIdInCurrentProcessor(unsigned int iAtom)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a399ccc145b57bf27c377c526508a8939"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a399ccc145b57bf27c377c526508a8939">dftfe::oncvClass::d_this_mpi_process</a></div><div class="ttdeci">const unsigned int d_this_mpi_process</div><div class="ttdef"><b>Definition</b> oncvClass.h:256</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a3a4a71e6ac7add40006e04176e3c8050"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a3a4a71e6ac7add40006e04176e3c8050">dftfe::oncvClass::d_atomTypeCoreFlagMap</a></div><div class="ttdeci">std::map&lt; unsigned int, bool &gt; d_atomTypeCoreFlagMap</div><div class="ttdef"><b>Definition</b> oncvClass.h:279</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a3bc3752e65bdd86742b773baef80a51c"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a3bc3752e65bdd86742b773baef80a51c">dftfe::oncvClass::initialiseNonLocalContribution</a></div><div class="ttdeci">void initialiseNonLocalContribution(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords, const std::vector&lt; double &gt; &amp;kPointWeights, const std::vector&lt; double &gt; &amp;kPointCoordinates, const bool updateNonlocalSparsity)</div><div class="ttdoc">Initialises all the data members with addresses/values to/of dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a3c6f58b62a3100ebd6e3e0978f5bf2df"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a3c6f58b62a3100ebd6e3e0978f5bf2df">dftfe::oncvClass::oncvClass</a></div><div class="ttdeci">oncvClass(const MPI_Comm &amp;mpi_comm_parent, const std::string &amp;scratchFolderName, const std::set&lt; unsigned int &gt; &amp;atomTypes, const bool floatingNuclearCharges, const unsigned int nOMPThreads, const std::map&lt; unsigned int, unsigned int &gt; &amp;atomAttributes, const bool reproducibleOutput, const int verbosity, const bool useDevice)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a408dddade5687b6b6ce79466a5770031"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a408dddade5687b6b6ce79466a5770031">dftfe::oncvClass::d_nonLocalOperator</a></div><div class="ttdeci">std::shared_ptr&lt; AtomicCenteredNonLocalOperator&lt; ValueType, memorySpace &gt; &gt; d_nonLocalOperator</div><div class="ttdef"><b>Definition</b> oncvClass.h:293</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a414a78c70dc7a9aaddf68781e8f357b4"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a414a78c70dc7a9aaddf68781e8f357b4">dftfe::oncvClass::getTotalNumberOfSphericalFunctionsForAtomId</a></div><div class="ttdeci">unsigned int getTotalNumberOfSphericalFunctionsForAtomId(unsigned int atomId)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a454c2aa42259ac1802a9f5ec1e4cb0a2"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a454c2aa42259ac1802a9f5ec1e4cb0a2">dftfe::oncvClass::createAtomCenteredSphericalFunctionsForLocalPotential</a></div><div class="ttdeci">void createAtomCenteredSphericalFunctionsForLocalPotential()</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a54f3323bf59153052adf3059c171ed26"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a54f3323bf59153052adf3059c171ed26">dftfe::oncvClass::initialise</a></div><div class="ttdeci">void initialise(std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; basisOperationsHostPtr, std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt; &gt; BLASWrapperPtrHost, unsigned int densityQuadratureId, unsigned int localContributionQuadratureId, unsigned int sparsityPatternQuadratureId, unsigned int nlpspQuadratureId, unsigned int densityQuadratureIdElectro, std::shared_ptr&lt; excManager &gt; excFunctionalPtr, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, unsigned int numEigenValues)</div><div class="ttdoc">Initialises all the data members with addresses/values to/of dftClass.</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a55c2903d5287cee0a8b7509011ab63a3"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a55c2903d5287cee0a8b7509011ab63a3">dftfe::oncvClass::d_nlpspQuadratureId</a></div><div class="ttdeci">unsigned int d_nlpspQuadratureId</div><div class="ttdef"><b>Definition</b> oncvClass.h:266</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a5ed7f127eb1d8848c23e90105c3b09dd"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a5ed7f127eb1d8848c23e90105c3b09dd">dftfe::oncvClass::d_atomLocations</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_atomLocations</div><div class="ttdef"><b>Definition</b> oncvClass.h:282</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a614b124743e0d485d7d64b878e426a1e"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a614b124743e0d485d7d64b878e426a1e">dftfe::oncvClass::setImageCoordinates</a></div><div class="ttdeci">void setImageCoordinates(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords, std::vector&lt; unsigned int &gt; &amp;imageIdsTemp, std::vector&lt; double &gt; &amp;imageCoordsTemp)</div><div class="ttdoc">Converts the periodic image data structure to relevant form for the container class.</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a6622f839568e32485ed07bb5f66fd08a"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a6622f839568e32485ed07bb5f66fd08a">dftfe::oncvClass::getRmaxLocalPot</a></div><div class="ttdeci">double getRmaxLocalPot(unsigned int Znum)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a69b1241cd6fc86f6198878d60279dfda"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a69b1241cd6fc86f6198878d60279dfda">dftfe::oncvClass::getRadialValenceDensity</a></div><div class="ttdeci">double getRadialValenceDensity(unsigned int Znum, double rad)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a6aeed0a559268316259ae9acf8d77f0a"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a6aeed0a559268316259ae9acf8d77f0a">dftfe::oncvClass::d_localContributionQuadratureId</a></div><div class="ttdeci">unsigned int d_localContributionQuadratureId</div><div class="ttdef"><b>Definition</b> oncvClass.h:262</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a6b635304de3012a25a92bc675dc86cd0"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a6b635304de3012a25a92bc675dc86cd0">dftfe::oncvClass::d_imagePositions</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_imagePositions</div><div class="ttdef"><b>Definition</b> oncvClass.h:287</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a6d2cac1e3a407762b12bd71ccc86203d"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a6d2cac1e3a407762b12bd71ccc86203d">dftfe::oncvClass::d_couplingMatrixEntries</a></div><div class="ttdeci">dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; d_couplingMatrixEntries</div><div class="ttdef"><b>Definition</b> oncvClass.h:243</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a6e86b53a87b21d0983740ed360b683f5"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a6e86b53a87b21d0983740ed360b683f5">dftfe::oncvClass::getRadialValenceDensity</a></div><div class="ttdeci">void getRadialValenceDensity(unsigned int Znum, double rad, std::vector&lt; double &gt; &amp;Val)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a6e9da80974a710bb8aacc9fd0b5897a0"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a6e9da80974a710bb8aacc9fd0b5897a0">dftfe::oncvClass::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> oncvClass.h:255</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a76afe24947f2b7a476a70396c8ac4d88"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a76afe24947f2b7a476a70396c8ac4d88">dftfe::oncvClass::d_nuclearChargeQuadratureIdElectro</a></div><div class="ttdeci">unsigned int d_nuclearChargeQuadratureIdElectro</div><div class="ttdef"><b>Definition</b> oncvClass.h:263</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a7b032b0e88aa786a91adb6a2f83d6d60"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a7b032b0e88aa786a91adb6a2f83d6d60">dftfe::oncvClass::d_atomicProjectorFnsContainer</a></div><div class="ttdeci">std::shared_ptr&lt; AtomCenteredSphericalFunctionContainer &gt; d_atomicProjectorFnsContainer</div><div class="ttdef"><b>Definition</b> oncvClass.h:249</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a7d3800e72b1e78b374a4b9ac706029c1"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a7d3800e72b1e78b374a4b9ac706029c1">dftfe::oncvClass::getRmaxValenceDensity</a></div><div class="ttdeci">double getRmaxValenceDensity(unsigned int Znum)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a818cf37106b4b91703460e31da7fd2d9"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a818cf37106b4b91703460e31da7fd2d9">dftfe::oncvClass::d_atomicProjectorFnsVector</a></div><div class="ttdeci">std::vector&lt; std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; d_atomicProjectorFnsVector</div><div class="ttdef"><b>Definition</b> oncvClass.h:297</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a8448c90ddd813d9c7786d1fea7b7aee5"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a8448c90ddd813d9c7786d1fea7b7aee5">dftfe::oncvClass::d_sparsityPatternQuadratureId</a></div><div class="ttdeci">unsigned int d_sparsityPatternQuadratureId</div><div class="ttdef"><b>Definition</b> oncvClass.h:265</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a8ca482794f227efab454a99eda661b8c"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a8ca482794f227efab454a99eda661b8c">dftfe::oncvClass::d_HamiltonianCouplingMatrixEntriesUpdated</a></div><div class="ttdeci">bool d_HamiltonianCouplingMatrixEntriesUpdated</div><div class="ttdef"><b>Definition</b> oncvClass.h:245</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a8ebeccc08a262e72b97892cb3529b4ba"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a8ebeccc08a262e72b97892cb3529b4ba">dftfe::oncvClass::d_floatingNuclearCharges</a></div><div class="ttdeci">bool d_floatingNuclearCharges</div><div class="ttdef"><b>Definition</b> oncvClass.h:280</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a94fe3b90df923da245c7cea8e1929ea0"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a94fe3b90df923da245c7cea8e1929ea0">dftfe::oncvClass::coreNuclearDensityPresent</a></div><div class="ttdeci">bool coreNuclearDensityPresent(unsigned int Znum)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a96c931f44ed32297bda0461278636145"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a96c931f44ed32297bda0461278636145">dftfe::oncvClass::d_atomTypes</a></div><div class="ttdeci">std::set&lt; unsigned int &gt; d_atomTypes</div><div class="ttdef"><b>Definition</b> oncvClass.h:283</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a9a7a48b8dbe4a8f3e1dd03f85f0a5d6d">dftfe::oncvClass::d_atomicCoreDensityVector</a></div><div class="ttdeci">std::vector&lt; std::map&lt; unsigned int, std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; &gt; d_atomicCoreDensityVector</div><div class="ttdef"><b>Definition</b> oncvClass.h:306</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a9a8422e6cbc8baa0428fbc2efa2c316c"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a9a8422e6cbc8baa0428fbc2efa2c316c">dftfe::oncvClass::d_densityQuadratureId</a></div><div class="ttdeci">unsigned int d_densityQuadratureId</div><div class="ttdef"><b>Definition</b> oncvClass.h:261</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_a9fa5d93e74cfe3a8ded4ab8c189652e6"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#a9fa5d93e74cfe3a8ded4ab8c189652e6">dftfe::oncvClass::initialiseNonLocalContribution</a></div><div class="ttdeci">void initialiseNonLocalContribution(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;periodicCoords, const std::vector&lt; double &gt; &amp;kPointWeights, const std::vector&lt; double &gt; &amp;kPointCoordinates, const bool updateNonlocalSparsity, const std::map&lt; unsigned int, std::vector&lt; int &gt; &gt; &amp;sparsityPattern, const std::vector&lt; std::vector&lt; dealii::CellId &gt; &gt; &amp;elementIdsInAtomCompactSupport, const std::vector&lt; std::vector&lt; unsigned int &gt; &gt; &amp;elementIndexesInAtomCompactSupport, const std::vector&lt; unsigned int &gt; &amp;atomIdsInCurrentProcess, unsigned int numberElements)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_aaad17813401b342aeed93c3007cc8691"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#aaad17813401b342aeed93c3007cc8691">dftfe::oncvClass::getTotalNumberOfAtomsInCurrentProcessor</a></div><div class="ttdeci">unsigned int getTotalNumberOfAtomsInCurrentProcessor()</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_aad1ba1a5e18d3ec784fd93e38c9ac508"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#aad1ba1a5e18d3ec784fd93e38c9ac508">dftfe::oncvClass::d_imageIds</a></div><div class="ttdeci">std::vector&lt; int &gt; d_imageIds</div><div class="ttdef"><b>Definition</b> oncvClass.h:286</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ab03967e14c183bf089c35645259085b6"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ab03967e14c183bf089c35645259085b6">dftfe::oncvClass::getCouplingMatrix</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; ValueType, memorySpace &gt; &amp; getCouplingMatrix()</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ab2cd3503a80623aa64077448377d0912"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ab2cd3503a80623aa64077448377d0912">dftfe::oncvClass::d_atomicWaveFnsVector</a></div><div class="ttdeci">std::vector&lt; std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; d_atomicWaveFnsVector</div><div class="ttdef"><b>Definition</b> oncvClass.h:247</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ab4d7de88095d1bfd631d2d2d11518b7b"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ab4d7de88095d1bfd631d2d2d11518b7b">dftfe::oncvClass::d_BLASWrapperHostPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::linearAlgebra::BLASWrapper&lt; dftfe::utils::MemorySpace::HOST &gt; &gt; d_BLASWrapperHostPtr</div><div class="ttdef"><b>Definition</b> oncvClass.h:234</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ab649f3ce7e8f7140673d9fbdd6f0069e"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ab649f3ce7e8f7140673d9fbdd6f0069e">dftfe::oncvClass::initLocalPotential</a></div><div class="ttdeci">void initLocalPotential()</div><div class="ttdoc">Initialises local potential.</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_aba0940f60ee3c9e7edcd107c81ead622"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#aba0940f60ee3c9e7edcd107c81ead622">dftfe::oncvClass::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> oncvClass.h:259</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ac009aaf7e4c27ec774355426c00ca950"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ac009aaf7e4c27ec774355426c00ca950">dftfe::oncvClass::d_densityQuadratureIdElectro</a></div><div class="ttdeci">unsigned int d_densityQuadratureIdElectro</div><div class="ttdef"><b>Definition</b> oncvClass.h:264</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ac07e0f1752b3a37bb90cc37f972f310a"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ac07e0f1752b3a37bb90cc37f972f310a">dftfe::oncvClass::d_atomTypesList</a></div><div class="ttdeci">std::map&lt; unsigned int, std::vector&lt; unsigned int &gt; &gt; d_atomTypesList</div><div class="ttdef"><b>Definition</b> oncvClass.h:284</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ac12226142a9128cfe0c2e036b6afa4a9"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ac12226142a9128cfe0c2e036b6afa4a9">dftfe::oncvClass::getRadialCoreDensity</a></div><div class="ttdeci">double getRadialCoreDensity(unsigned int Znum, double rad)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ac262da90e04d3805d5e5edc0490d9596"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ac262da90e04d3805d5e5edc0490d9596">dftfe::oncvClass::d_atomicNonLocalPseudoPotentialConstants</a></div><div class="ttdeci">std::map&lt; unsigned int, std::vector&lt; double &gt; &gt; d_atomicNonLocalPseudoPotentialConstants</div><div class="ttdef"><b>Definition</b> oncvClass.h:242</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ac33ddb8c9a905e62d647f9cb1e2c9fdd"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ac33ddb8c9a905e62d647f9cb1e2c9fdd">dftfe::oncvClass::d_numEigenValues</a></div><div class="ttdeci">unsigned int d_numEigenValues</div><div class="ttdef"><b>Definition</b> oncvClass.h:288</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ac4b2ead17fb2889606d7e7b4df45ad73"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ac4b2ead17fb2889606d7e7b4df45ad73">dftfe::oncvClass::createAtomCenteredSphericalFunctionsForProjectors</a></div><div class="ttdeci">void createAtomCenteredSphericalFunctionsForProjectors()</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ac548fe15ac89e596b3b38f72952ed862"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ac548fe15ac89e596b3b38f72952ed862">dftfe::oncvClass::d_atomicValenceDensityVector</a></div><div class="ttdeci">std::vector&lt; std::map&lt; unsigned int, std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; &gt; d_atomicValenceDensityVector</div><div class="ttdef"><b>Definition</b> oncvClass.h:303</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ac6308555ef3feac3a3da0c3ad5f8f51f"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ac6308555ef3feac3a3da0c3ad5f8f51f">dftfe::oncvClass::d_reproducible_output</a></div><div class="ttdeci">bool d_reproducible_output</div><div class="ttdef"><b>Definition</b> oncvClass.h:307</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_aca7c5e3da2335f18ed8f9ba7e3e5461e"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#aca7c5e3da2335f18ed8f9ba7e3e5461e">dftfe::oncvClass::d_useDevice</a></div><div class="ttdeci">bool d_useDevice</div><div class="ttdef"><b>Definition</b> oncvClass.h:260</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_accfa27393408cdd01fc62335ec4aa91a"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#accfa27393408cdd01fc62335ec4aa91a">dftfe::oncvClass::d_atomicLocalPotVector</a></div><div class="ttdeci">std::vector&lt; std::map&lt; unsigned int, std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; &gt; d_atomicLocalPotVector</div><div class="ttdef"><b>Definition</b> oncvClass.h:300</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ace4ca67be90a43940f0ffdd66ef64405"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ace4ca67be90a43940f0ffdd66ef64405">dftfe::oncvClass::d_BasisOperatorHostPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; ValueType, double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_BasisOperatorHostPtr</div><div class="ttdef"><b>Definition</b> oncvClass.h:271</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ace9648cbfebefb97aa190afcb098a300"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ace9648cbfebefb97aa190afcb098a300">dftfe::oncvClass::getRmaxCoreDensity</a></div><div class="ttdeci">double getRmaxCoreDensity(unsigned int Znum)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_ad22c07bc6faafb7914f8f9769921f76f"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#ad22c07bc6faafb7914f8f9769921f76f">dftfe::oncvClass::d_atomicProjectorFnsMap</a></div><div class="ttdeci">std::map&lt; std::pair&lt; unsigned int, unsigned int &gt;, std::shared_ptr&lt; AtomCenteredSphericalFunctionBase &gt; &gt; d_atomicProjectorFnsMap</div><div class="ttdef"><b>Definition</b> oncvClass.h:252</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_adbc0aa4980fec0e849cf543a8fd6aaae"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#adbc0aa4980fec0e849cf543a8fd6aaae">dftfe::oncvClass::getRadialCoreDensity</a></div><div class="ttdeci">void getRadialCoreDensity(unsigned int Znum, double rad, std::vector&lt; double &gt; &amp;Val)</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_add8351afa43934871ee87f88528738f2"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#add8351afa43934871ee87f88528738f2">dftfe::oncvClass::d_nOMPThreads</a></div><div class="ttdeci">unsigned int d_nOMPThreads</div><div class="ttdef"><b>Definition</b> oncvClass.h:289</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_af0fba53b6fe939ddae72135ae0fb51ee"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#af0fba53b6fe939ddae72135ae0fb51ee">dftfe::oncvClass::d_dftfeScratchFolderName</a></div><div class="ttdeci">std::string d_dftfeScratchFolderName</div><div class="ttdef"><b>Definition</b> oncvClass.h:285</div></div>
+<div class="ttc" id="aclassdftfe_1_1oncv_class_html_af3616fdfa7949d0443b0bd9880051e58"><div class="ttname"><a href="classdftfe_1_1oncv_class.html#af3616fdfa7949d0443b0bd9880051e58">dftfe::oncvClass::getRadialLocalPseudo</a></div><div class="ttdeci">double getRadialLocalPseudo(unsigned int Znum, double rad)</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="aexc_manager_8h_html"><div class="ttname"><a href="exc_manager_8h.html">excManager.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &quot;<a class="el" href="constraint_matrix_info_8h_source.html">constraintMatrixInfo.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="process__grid_8h_source.html">process_grid.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="scalapack_wrapper_8h_source.html">scalapackWrapper.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="elpa_scala_manager_8h_source.html">elpaScalaManager.h</a>&quot;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+</div>
+<p><a href="operator_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass&lt; memorySpace &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Base class for building the DFT operator and the action of operator on a vector.  <a href="classdftfe_1_1operator_d_f_t_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
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+  <div class="headertitle"><div class="title">operator.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="operator_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">//</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">// -------------------------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">//</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">//</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">//</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">//</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">// --------------------------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">//</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">// @author Phani Motamarri</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="comment">//</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef operatorDFTClass_h</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define operatorDFTClass_h</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="process__grid_8h.html">process_grid.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &quot;<a class="code" href="scalapack_wrapper_8h.html">scalapackWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &quot;<a class="code" href="elpa_scala_manager_8h.html">elpaScalaManager.h</a>&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#include &lt;vector&gt;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="preprocessor">#  include &lt;<a class="code" href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="preprocessor">#  include &lt;<a class="code" href="_device_blas_wrapper_8h.html">DeviceBlasWrapper.h</a>&gt;</span> <span class="comment">//FIX ME</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="preprocessor">#  include &quot;<a class="code" href="device_direct_c_c_l_wrapper_8h.html">deviceDirectCCLWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span> </div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">   * @brief Base class for building the DFT operator and the action of operator on a vector</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">   * @author Phani Motamarri, Sambit Das</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>  <span class="keyword">template</span> &lt;dftfe::utils::MemorySpace memorySpace&gt;</div>
+<div class="foldopen" id="foldopen00044" data-start="{" data-end="};">
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html">   44</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">operatorDFTClass</a></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>  {</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    <span class="comment">// methods</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     * @brief Destructor.</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#a9eed6c9d44eacadf603bc9bb5bda6cc8">   53</a></span>    <span class="keyword">virtual</span> <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#a9eed6c9d44eacadf603bc9bb5bda6cc8">~operatorDFTClass</a>(){};</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span> </div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <span class="keyword">using </span><a class="code hl_typedef" href="classdftfe_1_1operator_d_f_t_class.html#a8428e6915917d467ff0d6e4261a864b4">constraintInfoClass</a> =</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <span class="keyword">typename</span> std::conditional&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a> ==</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>                                  <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>                                dftUtils::constraintMatrixInfoDevice,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>                                <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a>&gt;::type;</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="preprocessor">#else</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#a8428e6915917d467ff0d6e4261a864b4">   62</a></span>    <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">constraintInfoClass</a> = <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a>;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span> </div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>    <span class="keyword">virtual</span> <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#afd86771e68ce670c5fd7b89a2aa4e62c">   66</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#afd86771e68ce670c5fd7b89a2aa4e62c">getScratchFEMultivector</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numVectors,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>                            <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> index) = 0;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#a673a9561bfee91a0d9b5754b10a143f3">   70</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#a673a9561bfee91a0d9b5754b10a143f3">init</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointCoordinates</a>,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>         <span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointWeights</a>) = 0;</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span> </div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#a9a4a04e828f75df6a46e256686ca9540">   74</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#a9a4a04e828f75df6a46e256686ca9540">reinitkPointSpinIndex</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">kPointIndex</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>                          <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spinIndex</a>) = 0;</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#abd939e3a66659160b7905cbfa6bc9054">   78</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#abd939e3a66659160b7905cbfa6bc9054">reinitNumberWavefunctions</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numWfc</a>) = 0;</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span> </div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#a0ec07e3744bb2b31f0cbc40ba7338efa">   82</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#a0ec07e3744bb2b31f0cbc40ba7338efa">HX</a>(<a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>       <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarHX</a>,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>       <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarY</a>,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>       <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarX</a>,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>       <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>       <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a> = <span class="keyword">false</span>) = 0;</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>    <span class="keyword">virtual</span> <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#a99ecf915c45c626b10cbc1d433fa0821">   90</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#a99ecf915c45c626b10cbc1d433fa0821">HXCheby</a>(</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarHX</a>,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarY</a>,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">scalarX</a>,</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector&lt;dataTypes::number, memorySpace&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHPrimePartForFirstOrderDensityMatResponse</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">skip1</a>                                         = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">skip2</a>                                         = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">skip3</a>                                         = <span class="keyword">false</span>) = 0;</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span> </div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    <span class="keyword">virtual</span> <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> *</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#a821a2bd837c1d9e3946badaac6a02b92">  102</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#a821a2bd837c1d9e3946badaac6a02b92">getOverloadedConstraintMatrixHost</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>    <span class="keyword">virtual</span> <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">constraintInfoClass</a> *</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#abc1e4a9596aa573ad651cd0d0224ea5e">  105</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#abc1e4a9596aa573ad651cd0d0224ea5e">getOverloadedConstraintMatrix</a>() <span class="keyword">const</span> = 0;</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span> </div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>    <span class="keyword">virtual</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#aef2dab467472730486e6b55a843e3959">  108</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#aef2dab467472730486e6b55a843e3959">getMPICommunicatorDomain</a>() = 0;</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span> </div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>    <span class="keyword">virtual</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#af104701d3ac79f47543f6b825824e39e">  111</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#af104701d3ac79f47543f6b825824e39e">getInverseSqrtMassVector</a>() = 0;</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span> </div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>    <span class="keyword">virtual</span> <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, memorySpace&gt;</a> &amp;</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"><a class="line" href="classdftfe_1_1operator_d_f_t_class.html#a2e92ba54b33ac2e90d705c2d4ecdee9c">  114</a></span>    <a class="code hl_function" href="classdftfe_1_1operator_d_f_t_class.html#a2e92ba54b33ac2e90d705c2d4ecdee9c">getSqrtMassVector</a>() = 0;</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>  };</div>
+</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_device_blas_wrapper_8h_html"><div class="ttname"><a href="_device_blas_wrapper_8h.html">DeviceBlasWrapper.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></div><div class="ttdoc">Overloads dealii's distribute and distribute_local_to_global functions associated with constraints cl...</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_multi_vector_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_multi_vector.html">dftfe::linearAlgebra::MultiVector</a></div><div class="ttdoc">An class template to encapsulate a MultiVector. A MultiVector is a collection of  vectors belonging t...</div><div class="ttdef"><b>Definition</b> MultiVector.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_a0ec07e3744bb2b31f0cbc40ba7338efa"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#a0ec07e3744bb2b31f0cbc40ba7338efa">dftfe::operatorDFTClass::HX</a></div><div class="ttdeci">virtual void HX(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_a2e92ba54b33ac2e90d705c2d4ecdee9c"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#a2e92ba54b33ac2e90d705c2d4ecdee9c">dftfe::operatorDFTClass::getSqrtMassVector</a></div><div class="ttdeci">virtual const dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; &amp; getSqrtMassVector()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_a673a9561bfee91a0d9b5754b10a143f3"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#a673a9561bfee91a0d9b5754b10a143f3">dftfe::operatorDFTClass::init</a></div><div class="ttdeci">virtual void init(const std::vector&lt; double &gt; &amp;kPointCoordinates, const std::vector&lt; double &gt; &amp;kPointWeights)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_a821a2bd837c1d9e3946badaac6a02b92"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#a821a2bd837c1d9e3946badaac6a02b92">dftfe::operatorDFTClass::getOverloadedConstraintMatrixHost</a></div><div class="ttdeci">virtual dftUtils::constraintMatrixInfo * getOverloadedConstraintMatrixHost() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_a8428e6915917d467ff0d6e4261a864b4"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#a8428e6915917d467ff0d6e4261a864b4">dftfe::operatorDFTClass::constraintInfoClass</a></div><div class="ttdeci">dftUtils::constraintMatrixInfo constraintInfoClass</div><div class="ttdef"><b>Definition</b> operator.h:62</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_a99ecf915c45c626b10cbc1d433fa0821"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#a99ecf915c45c626b10cbc1d433fa0821">dftfe::operatorDFTClass::HXCheby</a></div><div class="ttdeci">virtual void HXCheby(dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp;dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false, const bool skip1=false, const bool skip2=false, const bool skip3=false)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_a9a4a04e828f75df6a46e256686ca9540"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#a9a4a04e828f75df6a46e256686ca9540">dftfe::operatorDFTClass::reinitkPointSpinIndex</a></div><div class="ttdeci">virtual void reinitkPointSpinIndex(const unsigned int kPointIndex, const unsigned int spinIndex)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_a9eed6c9d44eacadf603bc9bb5bda6cc8"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#a9eed6c9d44eacadf603bc9bb5bda6cc8">dftfe::operatorDFTClass::~operatorDFTClass</a></div><div class="ttdeci">virtual ~operatorDFTClass()</div><div class="ttdoc">Destructor.</div><div class="ttdef"><b>Definition</b> operator.h:53</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_abc1e4a9596aa573ad651cd0d0224ea5e"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#abc1e4a9596aa573ad651cd0d0224ea5e">dftfe::operatorDFTClass::getOverloadedConstraintMatrix</a></div><div class="ttdeci">virtual constraintInfoClass * getOverloadedConstraintMatrix() const =0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_abd939e3a66659160b7905cbfa6bc9054"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#abd939e3a66659160b7905cbfa6bc9054">dftfe::operatorDFTClass::reinitNumberWavefunctions</a></div><div class="ttdeci">virtual void reinitNumberWavefunctions(const unsigned int numWfc)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_aef2dab467472730486e6b55a843e3959"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#aef2dab467472730486e6b55a843e3959">dftfe::operatorDFTClass::getMPICommunicatorDomain</a></div><div class="ttdeci">virtual const MPI_Comm &amp; getMPICommunicatorDomain()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_af104701d3ac79f47543f6b825824e39e"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#af104701d3ac79f47543f6b825824e39e">dftfe::operatorDFTClass::getInverseSqrtMassVector</a></div><div class="ttdeci">virtual const dftfe::utils::MemoryStorage&lt; double, memorySpace &gt; &amp; getInverseSqrtMassVector()=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html_afd86771e68ce670c5fd7b89a2aa4e62c"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html#afd86771e68ce670c5fd7b89a2aa4e62c">dftfe::operatorDFTClass::getScratchFEMultivector</a></div><div class="ttdeci">virtual dftfe::linearAlgebra::MultiVector&lt; dataTypes::number, memorySpace &gt; &amp; getScratchFEMultivector(const unsigned int numVectors, const unsigned int index)=0</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aconstraint_matrix_info_8h_html"><div class="ttname"><a href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a></div></div>
+<div class="ttc" id="aconstraint_matrix_info_device_8h_html"><div class="ttname"><a href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a></div></div>
+<div class="ttc" id="adevice_direct_c_c_l_wrapper_8h_html"><div class="ttname"><a href="device_direct_c_c_l_wrapper_8h.html">deviceDirectCCLWrapper.h</a></div></div>
+<div class="ttc" id="aelpa_scala_manager_8h_html"><div class="ttname"><a href="elpa_scala_manager_8h.html">elpaScalaManager.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="aprocess__grid_8h_html"><div class="ttname"><a href="process__grid_8h.html">process_grid.h</a></div></div>
+<div class="ttc" id="ascalapack_wrapper_8h_html"><div class="ttname"><a href="scalapack_wrapper_8h.html">scalapackWrapper.h</a></div></div>
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+Generated by&#160;<a href="https://www.doxygen.org/index.html"><img class="footer" src="doxygen.svg" width="104" height="31" alt="doxygen"/></a> 1.10.0
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+  <div class="headertitle"><div class="title">poissonSolverProblem.h File Reference</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="dealii_linear_solver_problem_8h_source.html">dealiiLinearSolverProblem.h</a>&gt;</code><br />
+<code>#include &lt;<a class="el" href="constraint_matrix_info_8h_source.html">constraintMatrixInfo.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&quot;</code><br />
+</div>
+<p><a href="poisson_solver_problem_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem&lt; FEOrder, FEOrderElectro &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. FEOrder template parameter is used in conjunction with FEOrderElectro to determine the order of the Gauss quadrature rule  <a href="classdftfe_1_1poisson_solver_problem.html#details">More...</a><br /></td></tr>
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+  <div class="headertitle"><div class="title">poissonSolverProblem.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="poisson_solver_problem_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef poissonSolverProblem_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define poissonSolverProblem_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="dealii_linear_solver_problem_8h.html">dealiiLinearSolverProblem.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @brief poisson solver problem class template. template parameter FEOrderElectro</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * is the finite element polynomial order. FEOrder template parameter is used</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   * in conjunction with FEOrderElectro to determine the order of the Gauss</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * quadrature rule</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * @author Shiva Rudraraju, Phani Motamarri, Sambit Das</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrderElectro&gt;</div>
+<div class="foldopen" id="foldopen00037" data-start="{" data-end="};">
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html">   37</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1poisson_solver_problem.html">poissonSolverProblem</a> : <span class="keyword">public</span> <a class="code hl_class" href="classdftfe_1_1dealii_linear_solver_problem.html">dealiiLinearSolverProblem</a></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  {</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">    /// Constructor</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#ad04efb96d4e69c663f8a13605a80ea5f">   41</a></span><span class="comment"></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#ad04efb96d4e69c663f8a13605a80ea5f">poissonSolverProblem</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm</a>);</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment"></span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * @brief clears all datamembers and reset to original state.</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a208add694f68451e4d7dadb63ee24782">   50</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a208add694f68451e4d7dadb63ee24782">clear</a>();</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span> </div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment"></span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * @brief reinitialize data structures for total electrostatic potential solve.</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * For Hartree electrostatic potential solve give an empty map to the atoms</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * parameter.</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a9c21522795634534fc53bcc14255d493">   61</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a9c21522795634534fc53bcc14255d493">reinit</a>(</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>        &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AffineConstraints</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>,</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeVectorComponent</a>,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeQuadratureComponentRhsDensity</a>,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeQuadratureComponentAX</a>,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::types::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">global_dof_index</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">atoms</a>,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeValues</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>        &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhoValues</a>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isComputeDiagonalA</a>               = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">true</a>,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isComputeMeanValueConstraints</a>    = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         smearedNuclearCharges            = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isRhoValues</a>                      = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">true</a>,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isGradSmearedChargeRhs</a>           = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeGradientComponentId</a> = 0,</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">storeSmearedChargeRhs</a>            = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">reuseSmearedChargeRhs</a>            = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">reinitializeFastConstraints</a>      = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>);</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span> </div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment"></span> </div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * @brief get the reference to x field</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * @return reference to x field. Assumes x field data structure is already initialized</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a07e8773c4f5c9c0bbf58452fc817611b">   93</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a07e8773c4f5c9c0bbf58452fc817611b">getX</a>();</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment"></span> </div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * @brief Compute A matrix multipled by x.</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#aa2752779731f4902b07ec96fa4b941e9">  100</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#aa2752779731f4902b07ec96fa4b941e9">vmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Ax</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>);</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment"></span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * @brief Compute right hand side vector for the problem Ax = rhs.</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     * @param rhs vector for the right hand side values</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a4bd27843fa4d2ff0927abc5a0b93eb2d">  108</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a4bd27843fa4d2ff0927abc5a0b93eb2d">computeRhs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rhs</a>);</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment"></span> </div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     * @brief Jacobi preconditioning.</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#afe95860f258b4ed2a56dedb3fc1ecd61">  115</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#afe95860f258b4ed2a56dedb3fc1ecd61">precondition_Jacobi</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>                        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>                        <span class="keyword">const</span> <span class="keywordtype">double</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">omega</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment"></span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * @brief distribute x to the constrained nodes.</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a298666149f5621be3454f5866e92cb54">  124</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a298666149f5621be3454f5866e92cb54">distributeX</a>();</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment"></span> </div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00129" data-start="{" data-end="}">
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a0a57b1ab7a21ed34cd62c73ce3cc2404">  129</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a0a57b1ab7a21ed34cd62c73ce3cc2404">subscribe</a>(std::atomic&lt;bool&gt; *<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">validity</a>,</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>              <span class="keyword">const</span> std::string &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">identifier</a> = <span class="stringliteral">&quot;&quot;</span>)<span class="keyword"> const </span>{};</div>
+</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment"></span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00135" data-start="{" data-end="}">
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#aac807806fb5ed86456b47b8b2898a729">  135</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#aac807806fb5ed86456b47b8b2898a729">unsubscribe</a>(std::atomic&lt;bool&gt; *<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">validity</a>,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>                <span class="keyword">const</span> std::string &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">identifier</a> = <span class="stringliteral">&quot;&quot;</span>)<span class="keyword"> const </span>{};</div>
+</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment"></span> </div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment"></span>    <span class="keywordtype">bool</span></div>
+<div class="foldopen" id="foldopen00140" data-start="{" data-end="}">
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#aa4252fce0d7ccd44f2220aef7a217521">  140</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#aa4252fce0d7ccd44f2220aef7a217521">operator!=</a>(<span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>)<span class="keyword"> const</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="keyword">    </span>{</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>      <span class="keywordflow">return</span> <span class="keyword">true</span>;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>    };</div>
+</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span> </div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">     * @brief required for the cell_loop operation in dealii&#39;s MatrixFree class</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a080f87858752f6e4e1df13c8531e310c">  151</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a080f87858752f6e4e1df13c8531e310c">AX</a>(<span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;        matrixFreeData,</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dst</a>,</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>       <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">src</a>,</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>       <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cell_range</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span> </div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment"></span> </div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">     * @brief Compute the diagonal of A.</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a2db6195ac0129cd852cff44c06262965">  162</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a2db6195ac0129cd852cff44c06262965">computeDiagonalA</a>();</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment"></span> </div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     * @brief Compute mean value constraint which is required in case of fully periodic</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     * boundary conditions.</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a281466439e2358bbe58bafea27f61c06">  170</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a281466439e2358bbe58bafea27f61c06">computeMeanValueConstraint</a>();</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span> </div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment"></span> </div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">     * @brief Mean value constraint distibute</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a5bb985e12bbb1a453d10590799aa97e6">  178</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a5bb985e12bbb1a453d10590799aa97e6">meanValueConstraintDistribute</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vec</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment"></span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">     * @brief Mean value constraint distibute slave to master</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a35336e7f3879e35944e15d1b87908fb2">  185</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a35336e7f3879e35944e15d1b87908fb2">meanValueConstraintDistributeSlaveToMaster</a>(</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vec</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span> </div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment"></span> </div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">     * @brief Mean value constraint set zero</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a38551ba64c40ea985b96df83ceb0a676">  194</a></span>    <a class="code hl_function" href="classdftfe_1_1poisson_solver_problem.html#a38551ba64c40ea985b96df83ceb0a676">meanValueConstraintSetZero</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vec</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span> </div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment"></span> </div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">    /// storage for diagonal of the A matrix</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a3140e231162eb49dda0e4a5a65836b53">  198</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a3140e231162eb49dda0e4a5a65836b53">d_diagonalA</a>;</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment"></span> </div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">    /// storage for smeared charge rhs in case of total potential solve (doesn&#39;t</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">    /// change every scf)</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a8125cb7bcdb6d845e91bf69126fe283d">  202</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a8125cb7bcdb6d845e91bf69126fe283d">d_rhsSmearedCharge</a>;</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment"></span> </div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">    /// pointer to dealii MatrixFree object</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a8aa614c653bd31d05e6629ef3361539a">  205</a></span><span class="comment"></span>    <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; *<a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a8aa614c653bd31d05e6629ef3361539a">d_matrixFreeDataPtr</a>;</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment"></span> </div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">    /// pointer to the x vector being solved for</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#ab9ba8054394cc54c8ba3db3075b65979">  208</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> *<a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#ab9ba8054394cc54c8ba3db3075b65979">d_xPtr</a>;</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment"></span> </div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">    /// pointer to dealii dealii::AffineConstraints&lt;double&gt; object</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a0bebde2d89f987624a1d003148517d5e">  211</a></span><span class="comment"></span>    <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; *<a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a0bebde2d89f987624a1d003148517d5e">d_constraintMatrixPtr</a>;</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment"></span> </div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">    /// matrix free index required to access the DofHandler and</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment">    /// dealii::AffineConstraints&lt;double&gt; objects corresponding to the problem</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a258bc9b794467342e66483c731828bf1">  215</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a258bc9b794467342e66483c731828bf1">d_matrixFreeVectorComponent</a>;</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment"></span> </div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment">    /// matrix free quadrature index</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#ac032e893676a48e03ed99e2b9ef88c70">  218</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#ac032e893676a48e03ed99e2b9ef88c70">d_matrixFreeQuadratureComponentRhsDensity</a>;</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment"></span> </div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">    /// matrix free quadrature index</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a015e7f776db9fbc999af2c484fb73240">  221</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a015e7f776db9fbc999af2c484fb73240">d_matrixFreeQuadratureComponentAX</a>;</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment"></span> </div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">    /// pointer to electron density cell quadrature data</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment"></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a02364d3c7af2f3b51389e744599ca2eb">  225</a></span>      *<a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a02364d3c7af2f3b51389e744599ca2eb">d_rhoValuesPtr</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">    /// pointer to smeared charge cell quadrature data</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment"></span>    <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a91a7089ec839e13a203dae71ab6ac00e">  228</a></span>      *<a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a91a7089ec839e13a203dae71ab6ac00e">d_smearedChargeValuesPtr</a>;</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment"></span> </div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a4040c3b5ef8912e51cad6bcf07b36ceb">  231</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a4040c3b5ef8912e51cad6bcf07b36ceb">d_smearedChargeQuadratureId</a>;</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment"></span> </div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">    /// pointer to map between global dof index in current processor and the</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">    /// atomic charge on that dof</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#aecb72c6cc135ac8c37f232dd341a41c9">  235</a></span><span class="comment"></span>    <span class="keyword">const</span> std::map&lt;dealii::types::global_dof_index, double&gt; *<a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#aecb72c6cc135ac8c37f232dd341a41c9">d_atomsPtr</a>;</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment"></span> </div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">    /// shape function gradient integral storage</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a7d5c4d33b09ce10f9547caf885995d76">  238</a></span><span class="comment"></span>    std::vector&lt;double&gt; <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a7d5c4d33b09ce10f9547caf885995d76">d_cellShapeFunctionGradientIntegralFlattened</a>;</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment"></span> </div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">    /// storage for mean value constraint vector</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#aaffe5cee1178daa53bed85e43ffcb8bc">  241</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#aaffe5cee1178daa53bed85e43ffcb8bc">d_meanValueConstraintVec</a>;</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span><span class="comment"></span> </div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment">    /// boolean flag to query if mean value constraint datastructures are</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">    /// precomputed</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#aa15288b47a579269d5cd69d78742b089">  245</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#aa15288b47a579269d5cd69d78742b089">d_isMeanValueConstraintComputed</a>;</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment"></span> </div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#ae1d7d5d864f8ea8f7d8be4b31cc3febe">  248</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#ae1d7d5d864f8ea8f7d8be4b31cc3febe">d_isGradSmearedChargeRhs</a>;</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="comment"></span> </div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a60a7df343df3d2f3a78aa7a1f4001672">  251</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a60a7df343df3d2f3a78aa7a1f4001672">d_isStoreSmearedChargeRhs</a>;</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment"></span> </div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#ac776ac9d1cfe1542abf5570f358a1862">  254</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#ac776ac9d1cfe1542abf5570f358a1862">d_isReuseSmearedChargeRhs</a>;</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment"></span> </div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#ac5a3c7d45bfbca3c4e87cd13da4b4023">  257</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#ac5a3c7d45bfbca3c4e87cd13da4b4023">d_smearedChargeGradientComponentId</a>;</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment"></span> </div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">    /// mean value constraints: mean value constrained node</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#aa7a78180a6978150595909fd80b17793">  260</a></span><span class="comment"></span>    dealii::types::global_dof_index <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#aa7a78180a6978150595909fd80b17793">d_meanValueConstraintNodeId</a>;</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment"></span> </div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment">    /// mean value constraints: constrained proc id containing the mean value</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">    /// constrained node</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a6d95149e3191d1602e627fe77347c465">  264</a></span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a6d95149e3191d1602e627fe77347c465">d_meanValueConstraintProcId</a>;</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment"></span> </div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment">    /// duplicate constraints object with flattened maps for faster access</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#ad768657044931ff12825f612053f14d1">  267</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#ad768657044931ff12825f612053f14d1">d_constraintsInfo</a>;</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>      dftfe::basis::</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>        FEBasisOperations&lt;double, double, dftfe::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a9586ff4f6b76d49f335a82e29f84db10">  271</a></span>      <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a9586ff4f6b76d49f335a82e29f84db10">d_basisOperationsPtr</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a1bcb5a0b762691c3fe701a159516a914">  273</a></span><span class="comment"></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a1bcb5a0b762691c3fe701a159516a914">d_isFastConstraintsInitialized</a>;</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span> </div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a24e1fc185ed789c3dc45ab2fbf500d52">  275</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a24e1fc185ed789c3dc45ab2fbf500d52">mpi_communicator</a>;</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a8c1d87f1b68f2837dcbc6dcf2093de30">  276</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a8c1d87f1b68f2837dcbc6dcf2093de30">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#af3b44da31ac6d0225db855250722c92a">  277</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#af3b44da31ac6d0225db855250722c92a">this_mpi_process</a>;</div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno"><a class="line" href="classdftfe_1_1poisson_solver_problem.html#a7251bebe2be06bbe022100b30d4cc191">  278</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1poisson_solver_problem.html#a7251bebe2be06bbe022100b30d4cc191">pcout</a>;</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>  };</div>
+</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span> </div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="preprocessor">#endif </span><span class="comment">// poissonSolverProblem_H_</span></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1dealii_linear_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1dealii_linear_solver_problem.html">dftfe::dealiiLinearSolverProblem</a></div><div class="ttdoc">Abstract class for linear solve problems to be used with the dealiiLinearSolver interface.</div><div class="ttdef"><b>Definition</b> dealiiLinearSolverProblem.h:31</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></div><div class="ttdoc">Overloads dealii's distribute and distribute_local_to_global functions associated with constraints cl...</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html">dftfe::poissonSolverProblem</a></div><div class="ttdoc">poisson solver problem class template. template parameter FEOrderElectro is the finite element polyno...</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a015e7f776db9fbc999af2c484fb73240"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a015e7f776db9fbc999af2c484fb73240">dftfe::poissonSolverProblem::d_matrixFreeQuadratureComponentAX</a></div><div class="ttdeci">unsigned int d_matrixFreeQuadratureComponentAX</div><div class="ttdoc">matrix free quadrature index</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:221</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a02364d3c7af2f3b51389e744599ca2eb"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a02364d3c7af2f3b51389e744599ca2eb">dftfe::poissonSolverProblem::d_rhoValuesPtr</a></div><div class="ttdeci">const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; * d_rhoValuesPtr</div><div class="ttdoc">pointer to electron density cell quadrature data</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:225</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a07e8773c4f5c9c0bbf58452fc817611b"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a07e8773c4f5c9c0bbf58452fc817611b">dftfe::poissonSolverProblem::getX</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; &amp; getX()</div><div class="ttdoc">get the reference to x field</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a080f87858752f6e4e1df13c8531e310c"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a080f87858752f6e4e1df13c8531e310c">dftfe::poissonSolverProblem::AX</a></div><div class="ttdeci">void AX(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrixFreeData, distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const std::pair&lt; unsigned int, unsigned int &gt; &amp;cell_range) const</div><div class="ttdoc">required for the cell_loop operation in dealii's MatrixFree class</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a0a57b1ab7a21ed34cd62c73ce3cc2404"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a0a57b1ab7a21ed34cd62c73ce3cc2404">dftfe::poissonSolverProblem::subscribe</a></div><div class="ttdeci">void subscribe(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:129</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a0bebde2d89f987624a1d003148517d5e"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a0bebde2d89f987624a1d003148517d5e">dftfe::poissonSolverProblem::d_constraintMatrixPtr</a></div><div class="ttdeci">const dealii::AffineConstraints&lt; double &gt; * d_constraintMatrixPtr</div><div class="ttdoc">pointer to dealii dealii::AffineConstraints&lt;double&gt; object</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:211</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a1bcb5a0b762691c3fe701a159516a914"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a1bcb5a0b762691c3fe701a159516a914">dftfe::poissonSolverProblem::d_isFastConstraintsInitialized</a></div><div class="ttdeci">bool d_isFastConstraintsInitialized</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:273</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a208add694f68451e4d7dadb63ee24782"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a208add694f68451e4d7dadb63ee24782">dftfe::poissonSolverProblem::clear</a></div><div class="ttdeci">void clear()</div><div class="ttdoc">clears all datamembers and reset to original state.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a24e1fc185ed789c3dc45ab2fbf500d52"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a24e1fc185ed789c3dc45ab2fbf500d52">dftfe::poissonSolverProblem::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:275</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a258bc9b794467342e66483c731828bf1"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a258bc9b794467342e66483c731828bf1">dftfe::poissonSolverProblem::d_matrixFreeVectorComponent</a></div><div class="ttdeci">unsigned int d_matrixFreeVectorComponent</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:215</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a281466439e2358bbe58bafea27f61c06"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a281466439e2358bbe58bafea27f61c06">dftfe::poissonSolverProblem::computeMeanValueConstraint</a></div><div class="ttdeci">void computeMeanValueConstraint()</div><div class="ttdoc">Compute mean value constraint which is required in case of fully periodic boundary conditions.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a298666149f5621be3454f5866e92cb54"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a298666149f5621be3454f5866e92cb54">dftfe::poissonSolverProblem::distributeX</a></div><div class="ttdeci">void distributeX()</div><div class="ttdoc">distribute x to the constrained nodes.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a2db6195ac0129cd852cff44c06262965"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a2db6195ac0129cd852cff44c06262965">dftfe::poissonSolverProblem::computeDiagonalA</a></div><div class="ttdeci">void computeDiagonalA()</div><div class="ttdoc">Compute the diagonal of A.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a3140e231162eb49dda0e4a5a65836b53"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a3140e231162eb49dda0e4a5a65836b53">dftfe::poissonSolverProblem::d_diagonalA</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_diagonalA</div><div class="ttdoc">storage for diagonal of the A matrix</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:198</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a35336e7f3879e35944e15d1b87908fb2"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a35336e7f3879e35944e15d1b87908fb2">dftfe::poissonSolverProblem::meanValueConstraintDistributeSlaveToMaster</a></div><div class="ttdeci">void meanValueConstraintDistributeSlaveToMaster(distributedCPUVec&lt; double &gt; &amp;vec) const</div><div class="ttdoc">Mean value constraint distibute slave to master.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a38551ba64c40ea985b96df83ceb0a676"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a38551ba64c40ea985b96df83ceb0a676">dftfe::poissonSolverProblem::meanValueConstraintSetZero</a></div><div class="ttdeci">void meanValueConstraintSetZero(distributedCPUVec&lt; double &gt; &amp;vec) const</div><div class="ttdoc">Mean value constraint set zero.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a4040c3b5ef8912e51cad6bcf07b36ceb"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a4040c3b5ef8912e51cad6bcf07b36ceb">dftfe::poissonSolverProblem::d_smearedChargeQuadratureId</a></div><div class="ttdeci">unsigned int d_smearedChargeQuadratureId</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:231</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a4bd27843fa4d2ff0927abc5a0b93eb2d"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a4bd27843fa4d2ff0927abc5a0b93eb2d">dftfe::poissonSolverProblem::computeRhs</a></div><div class="ttdeci">void computeRhs(distributedCPUVec&lt; double &gt; &amp;rhs)</div><div class="ttdoc">Compute right hand side vector for the problem Ax = rhs.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a5bb985e12bbb1a453d10590799aa97e6"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a5bb985e12bbb1a453d10590799aa97e6">dftfe::poissonSolverProblem::meanValueConstraintDistribute</a></div><div class="ttdeci">void meanValueConstraintDistribute(distributedCPUVec&lt; double &gt; &amp;vec) const</div><div class="ttdoc">Mean value constraint distibute.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a60a7df343df3d2f3a78aa7a1f4001672"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a60a7df343df3d2f3a78aa7a1f4001672">dftfe::poissonSolverProblem::d_isStoreSmearedChargeRhs</a></div><div class="ttdeci">bool d_isStoreSmearedChargeRhs</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:251</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a6d95149e3191d1602e627fe77347c465"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a6d95149e3191d1602e627fe77347c465">dftfe::poissonSolverProblem::d_meanValueConstraintProcId</a></div><div class="ttdeci">unsigned int d_meanValueConstraintProcId</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:264</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a7251bebe2be06bbe022100b30d4cc191"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a7251bebe2be06bbe022100b30d4cc191">dftfe::poissonSolverProblem::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:278</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a7d5c4d33b09ce10f9547caf885995d76"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a7d5c4d33b09ce10f9547caf885995d76">dftfe::poissonSolverProblem::d_cellShapeFunctionGradientIntegralFlattened</a></div><div class="ttdeci">std::vector&lt; double &gt; d_cellShapeFunctionGradientIntegralFlattened</div><div class="ttdoc">shape function gradient integral storage</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:238</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a8125cb7bcdb6d845e91bf69126fe283d"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a8125cb7bcdb6d845e91bf69126fe283d">dftfe::poissonSolverProblem::d_rhsSmearedCharge</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_rhsSmearedCharge</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:202</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a8aa614c653bd31d05e6629ef3361539a"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a8aa614c653bd31d05e6629ef3361539a">dftfe::poissonSolverProblem::d_matrixFreeDataPtr</a></div><div class="ttdeci">const dealii::MatrixFree&lt; 3, double &gt; * d_matrixFreeDataPtr</div><div class="ttdoc">pointer to dealii MatrixFree object</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:205</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a8c1d87f1b68f2837dcbc6dcf2093de30"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a8c1d87f1b68f2837dcbc6dcf2093de30">dftfe::poissonSolverProblem::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:276</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a91a7089ec839e13a203dae71ab6ac00e"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a91a7089ec839e13a203dae71ab6ac00e">dftfe::poissonSolverProblem::d_smearedChargeValuesPtr</a></div><div class="ttdeci">const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; * d_smearedChargeValuesPtr</div><div class="ttdoc">pointer to smeared charge cell quadrature data</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:228</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a9586ff4f6b76d49f335a82e29f84db10"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a9586ff4f6b76d49f335a82e29f84db10">dftfe::poissonSolverProblem::d_basisOperationsPtr</a></div><div class="ttdeci">std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; d_basisOperationsPtr</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:271</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_a9c21522795634534fc53bcc14255d493"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#a9c21522795634534fc53bcc14255d493">dftfe::poissonSolverProblem::reinit</a></div><div class="ttdeci">void reinit(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, distributedCPUVec&lt; double &gt; &amp;x, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, const unsigned int matrixFreeVectorComponent, const unsigned int matrixFreeQuadratureComponentRhsDensity, const unsigned int matrixFreeQuadratureComponentAX, const std::map&lt; dealii::types::global_dof_index, double &gt; &amp;atoms, const std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;smearedChargeValues, const unsigned int smearedChargeQuadratureId, const dftfe::utils::MemoryStorage&lt; double, dftfe::utils::MemorySpace::HOST &gt; &amp;rhoValues, const bool isComputeDiagonalA=true, const bool isComputeMeanValueConstraints=false, const bool smearedNuclearCharges=false, const bool isRhoValues=true, const bool isGradSmearedChargeRhs=false, const unsigned int smearedChargeGradientComponentId=0, const bool storeSmearedChargeRhs=false, const bool reuseSmearedChargeRhs=false, const bool reinitializeFastConstraints=false)</div><div class="ttdoc">reinitialize data structures for total electrostatic potential solve.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_aa15288b47a579269d5cd69d78742b089"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#aa15288b47a579269d5cd69d78742b089">dftfe::poissonSolverProblem::d_isMeanValueConstraintComputed</a></div><div class="ttdeci">bool d_isMeanValueConstraintComputed</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:245</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_aa2752779731f4902b07ec96fa4b941e9"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#aa2752779731f4902b07ec96fa4b941e9">dftfe::poissonSolverProblem::vmult</a></div><div class="ttdeci">void vmult(distributedCPUVec&lt; double &gt; &amp;Ax, distributedCPUVec&lt; double &gt; &amp;x)</div><div class="ttdoc">Compute A matrix multipled by x.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_aa4252fce0d7ccd44f2220aef7a217521"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#aa4252fce0d7ccd44f2220aef7a217521">dftfe::poissonSolverProblem::operator!=</a></div><div class="ttdeci">bool operator!=(double val) const</div><div class="ttdoc">function needed by dealii to mimic SparseMatrix</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:140</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_aa7a78180a6978150595909fd80b17793"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#aa7a78180a6978150595909fd80b17793">dftfe::poissonSolverProblem::d_meanValueConstraintNodeId</a></div><div class="ttdeci">dealii::types::global_dof_index d_meanValueConstraintNodeId</div><div class="ttdoc">mean value constraints: mean value constrained node</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:260</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_aac807806fb5ed86456b47b8b2898a729"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#aac807806fb5ed86456b47b8b2898a729">dftfe::poissonSolverProblem::unsubscribe</a></div><div class="ttdeci">void unsubscribe(std::atomic&lt; bool &gt; *const validity, const std::string &amp;identifier=&quot;&quot;) const</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:135</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_aaffe5cee1178daa53bed85e43ffcb8bc"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#aaffe5cee1178daa53bed85e43ffcb8bc">dftfe::poissonSolverProblem::d_meanValueConstraintVec</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; d_meanValueConstraintVec</div><div class="ttdoc">storage for mean value constraint vector</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:241</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_ab9ba8054394cc54c8ba3db3075b65979"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#ab9ba8054394cc54c8ba3db3075b65979">dftfe::poissonSolverProblem::d_xPtr</a></div><div class="ttdeci">distributedCPUVec&lt; double &gt; * d_xPtr</div><div class="ttdoc">pointer to the x vector being solved for</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:208</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_ac032e893676a48e03ed99e2b9ef88c70"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#ac032e893676a48e03ed99e2b9ef88c70">dftfe::poissonSolverProblem::d_matrixFreeQuadratureComponentRhsDensity</a></div><div class="ttdeci">unsigned int d_matrixFreeQuadratureComponentRhsDensity</div><div class="ttdoc">matrix free quadrature index</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:218</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_ac5a3c7d45bfbca3c4e87cd13da4b4023"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#ac5a3c7d45bfbca3c4e87cd13da4b4023">dftfe::poissonSolverProblem::d_smearedChargeGradientComponentId</a></div><div class="ttdeci">unsigned int d_smearedChargeGradientComponentId</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:257</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_ac776ac9d1cfe1542abf5570f358a1862"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#ac776ac9d1cfe1542abf5570f358a1862">dftfe::poissonSolverProblem::d_isReuseSmearedChargeRhs</a></div><div class="ttdeci">bool d_isReuseSmearedChargeRhs</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:254</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_ad04efb96d4e69c663f8a13605a80ea5f"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#ad04efb96d4e69c663f8a13605a80ea5f">dftfe::poissonSolverProblem::poissonSolverProblem</a></div><div class="ttdeci">poissonSolverProblem(const MPI_Comm &amp;mpi_comm)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_ad768657044931ff12825f612053f14d1"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#ad768657044931ff12825f612053f14d1">dftfe::poissonSolverProblem::d_constraintsInfo</a></div><div class="ttdeci">dftUtils::constraintMatrixInfo d_constraintsInfo</div><div class="ttdoc">duplicate constraints object with flattened maps for faster access</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:267</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_ae1d7d5d864f8ea8f7d8be4b31cc3febe"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#ae1d7d5d864f8ea8f7d8be4b31cc3febe">dftfe::poissonSolverProblem::d_isGradSmearedChargeRhs</a></div><div class="ttdeci">bool d_isGradSmearedChargeRhs</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:248</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_aecb72c6cc135ac8c37f232dd341a41c9"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#aecb72c6cc135ac8c37f232dd341a41c9">dftfe::poissonSolverProblem::d_atomsPtr</a></div><div class="ttdeci">const std::map&lt; dealii::types::global_dof_index, double &gt; * d_atomsPtr</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:235</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_af3b44da31ac6d0225db855250722c92a"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#af3b44da31ac6d0225db855250722c92a">dftfe::poissonSolverProblem::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> poissonSolverProblem.h:277</div></div>
+<div class="ttc" id="aclassdftfe_1_1poisson_solver_problem_html_afe95860f258b4ed2a56dedb3fc1ecd61"><div class="ttname"><a href="classdftfe_1_1poisson_solver_problem.html#afe95860f258b4ed2a56dedb3fc1ecd61">dftfe::poissonSolverProblem::precondition_Jacobi</a></div><div class="ttdeci">void precondition_Jacobi(distributedCPUVec&lt; double &gt; &amp;dst, const distributedCPUVec&lt; double &gt; &amp;src, const double omega) const</div><div class="ttdoc">Jacobi preconditioning.</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aconstraint_matrix_info_8h_html"><div class="ttname"><a href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a></div></div>
+<div class="ttc" id="adealii_linear_solver_problem_8h_html"><div class="ttname"><a href="dealii_linear_solver_problem_8h.html">dealiiLinearSolverProblem.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6eb5a6a7b90fcfe5728075ad0ac84961"><div class="ttname"><a href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></div><div class="ttdeci">dealii::LinearAlgebra::distributed::Vector&lt; elem_type, dealii::MemorySpace::Host &gt; distributedCPUVec</div><div class="ttdef"><b>Definition</b> headers.h:97</div></div>
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+  <div class="headertitle"><div class="title">poissonSolverProblemDevice.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="poisson_solver_problem_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#  ifndef poissonSolverProblemDevice_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#    define poissonSolverProblemDevice_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    include &lt;<a class="code" href="linear_solver_problem_device_8h.html">linearSolverProblemDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &lt;<a class="code" href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &lt;<a class="code" href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#    include &lt;<a class="code" href="constants_8h.html">constants.h</a>&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#    include &lt;<a class="code" href="dft_utils_8h.html">dftUtils.h</a>&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#    include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#    include &quot;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="preprocessor">#    include &quot;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&quot;</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span> </div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * @brief poisson solver problem device class template. template parameter FEOrderElectro</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   * is the finite element polynomial order. FEOrder template parameter is used</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   * in conjunction with FEOrderElectro to determine the order of the Gauss</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">   * quadrature rule. The class should not be used with FLOATING NUCLEAR</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">   * CHARGES = false or POINT WISE DIRICHLET CONSTRAINT = true</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   * @author Gourab Panigrahi</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrderElectro&gt;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>  <span class="keyword">class </span>poissonSolverProblemDevice : <span class="keyword">public</span> linearSolverProblemDevice</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>  {</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">    /// Constructor</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment"></span>    poissonSolverProblemDevice(<span class="keyword">const</span> MPI_Comm &amp;mpi_comm);</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment"></span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * @brief clears all datamembers and reset to original state.</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    clear();</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment"></span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     * @brief reinitialize data structures for total electrostatic potential solve.</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * For Hartree electrostatic potential solve give an empty map to the atoms</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * parameter.</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>    reinit(</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>          FEBasisOperations&lt;double, double, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">HOST</a>&gt;&gt;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>        &amp;                                      basisOperationsPtr,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;double&gt; &amp;              x,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      const dealii::AffineConstraints&lt;double&gt; &amp;constraintMatrix,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      const unsigned int                       matrixFreeVectorComponent,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      const unsigned int matrixFreeQuadratureComponentRhsDensity,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>      const unsigned int matrixFreeQuadratureComponentAX,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>      const std::map&lt;dealii::types::global_dof_index, double&gt; &amp;atoms,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      const std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt; &amp;smearedChargeValues,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      const unsigned int smearedChargeQuadratureId,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      const <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;double, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">HOST</a>&gt;</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>        &amp;rhoValues,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>      const std::shared_ptr&lt;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::linearAlgebra::BLASWrapper&lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::<a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">MemorySpace</a>::<a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">DEVICE</a>&gt;&gt;</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>                         BLASWrapperPtr,</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>      const bool         isComputeDiagonalA               = true,</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>      const bool         isComputeMeanValueConstraints    = false,</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>      const bool         smearedNuclearCharges            = false,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>      const bool         isRhoValues                      = true,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>      const bool         isGradSmearedChargeRhs           = false,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>      const unsigned int smearedChargeGradientComponentId = 0,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>      const bool         storeSmearedChargeRhs            = false,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      const bool         reuseSmearedChargeRhs            = false,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>      const bool         reinitializeFastConstraints      = false);</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment"></span> </div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     * @brief Compute A matrix multipled by x.</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>    computeAX(distributedDeviceVec&lt;double&gt; &amp;Ax,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>              distributedDeviceVec&lt;double&gt; &amp;x);</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment"></span> </div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * @brief Compute right hand side vector for the problem Ax = rhs.</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     * @param rhs vector for the right hand side values</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>    computeRhs(distributedCPUVec&lt;double&gt; &amp;rhs);</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment"></span> </div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * @brief get the reference to x field</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * @return reference to x field. Assumes x field data structure is already initialized</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>    distributedDeviceVec&lt;double&gt; &amp;</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>    getX();</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment"></span> </div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     * @brief get the reference to Preconditioner</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * @return reference to Preconditioner</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    distributedDeviceVec&lt;double&gt; &amp;</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>    getPreconditioner();</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment"></span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     * @brief Copies x from Device to Host</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    copyXfromDeviceToHost();</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment"></span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">     * @brief distribute x to the constrained nodes.</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>    distributeX();</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment"></span> </div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>    subscribe(std::atomic&lt;bool&gt; *<span class="keyword">const</span> validity,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>              <span class="keyword">const</span> std::string &amp;      identifier = <span class="stringliteral">&quot;&quot;</span>)<span class="keyword"> const </span>{};</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment"></span> </div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix for Jacobi</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">    /// preconditioning</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment"></span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>    unsubscribe(std::atomic&lt;bool&gt; *<span class="keyword">const</span> validity,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>                <span class="keyword">const</span> std::string &amp;      identifier = <span class="stringliteral">&quot;&quot;</span>)<span class="keyword"> const </span>{};</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment"></span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">    /// function needed by dealii to mimic SparseMatrix</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment"></span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>    operator!=(<span class="keywordtype">double</span> val)<span class="keyword"> const</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="keyword">    </span>{</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span>      <span class="keywordflow">return</span> <span class="keyword">true</span>;</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>    };</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span> </div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>    setX();</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span> </div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span> </div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">     * @brief Sets up the matrixfree shapefunction, gradient, jacobian and map for matrixfree computeAX</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>    setupMatrixFree();</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment"></span> </div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">     * @brief Sets up the constraints matrix</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>    setupconstraints();</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment"></span> </div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">     * @brief Compute the diagonal of A.</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>    computeDiagonalA();</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment"></span> </div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">     * @brief Compute mean value constraint which is required in case of fully periodic</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">     * boundary conditions.</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>    computeMeanValueConstraint();</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment"></span> </div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">     * @brief Mean value constraint distibute</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>    meanValueConstraintDistribute(distributedDeviceVec&lt;double&gt; &amp;vec) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment"></span> </div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">     * @brief Mean value constraint distibute slave to master</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>    meanValueConstraintDistributeSlaveToMaster(</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>      distributedDeviceVec&lt;double&gt; &amp;vec) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span> </div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>    meanValueConstraintDistributeSlaveToMaster(</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>      distributedCPUVec&lt;double&gt; &amp;vec) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment"></span> </div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">     * @brief Mean value constraint set zero</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>    meanValueConstraintSetZero(distributedDeviceVec&lt;double&gt; &amp;vec) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span> </div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>    meanValueConstraintSetZero(distributedCPUVec&lt;double&gt; &amp;vec) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment"></span> </div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">    /// storage for diagonal of the A matrix</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment"></span>    distributedCPUVec&lt;double&gt;    d_diagonalA;</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>    distributedDeviceVec&lt;double&gt; d_diagonalAdevice;</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment"></span> </div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">    /// storage for smeared charge rhs in case of total potential solve (doesn&#39;t</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">    /// change every scf)</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment"></span>    distributedCPUVec&lt;double&gt; d_rhsSmearedCharge;</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment"></span> </div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment">    /// pointer to dealii MatrixFree object</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment"></span>    <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; *d_matrixFreeDataPtr;</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment"></span> </div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">    /// pointer to the x vector being solved for</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment"></span>    distributedCPUVec&lt;double&gt; *  d_xPtr;</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>    distributedDeviceVec&lt;double&gt; d_xDevice;</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span> </div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>    <span class="comment">// number of cells local to each mpi task, number of degrees of freedom</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>    <span class="comment">// locally owned and total degrees of freedom including ghost</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>    <span class="keywordtype">int</span> d_nLocalCells, d_xLocalDof, d_xLen;</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span> </div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>    <span class="comment">// shape function value, gradient, jacobian and map for matrixfree</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::DEVICE&gt;</a></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span>                                                                        d_shapeFunction, d_jacobianFactor;</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>    <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;int, dftfe::utils::MemorySpace::DEVICE&gt;</a> d_map;</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span> </div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>    <span class="comment">// Pointers to shape function value, gradient, jacobian and map for</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>    <span class="comment">// matrixfree</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>    <span class="keywordtype">double</span> *d_shapeFunctionPtr;</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>    <span class="keywordtype">double</span> *d_jacobianFactorPtr;</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>    <span class="keywordtype">int</span> *   d_mapPtr;</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span> </div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span> </div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span>    <span class="comment">// constraints</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span>    dftUtils::constraintMatrixInfoDevice d_constraintsTotalPotentialInfo,</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>      d_inhomogenousConstraintsTotalPotentialInfo;</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment"></span> </div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment">    /// pointer to dealii dealii::AffineConstraints&lt;double&gt; object</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment"></span>    <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; *d_constraintMatrixPtr;</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment"></span> </div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">    /// matrix free index required to access the DofHandler and</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">    /// dealii::AffineConstraints&lt;double&gt; objects corresponding to the problem</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> d_matrixFreeVectorComponent;</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment"></span> </div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">    /// matrix free quadrature index</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> d_matrixFreeQuadratureComponentRhsDensity;</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment"></span> </div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment">    /// matrix free quadrature index</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> d_matrixFreeQuadratureComponentAX;</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment"></span> </div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">    /// pointer to electron density cell quadrature data</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment"></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage&lt;double, dftfe::utils::MemorySpace::HOST&gt;</a></div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>      *d_rhoValuesPtr;</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment"></span> </div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">    /// pointer to smeared charge cell quadrature data</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment"></span>    <span class="keyword">const</span> std::map&lt;dealii::CellId, std::vector&lt;double&gt;&gt;</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>      *d_smearedChargeValuesPtr;</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment"></span> </div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> d_smearedChargeQuadratureId;</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment"></span> </div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment">    /// pointer to map between global dof index in current processor and the</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span><span class="comment">    /// atomic charge on that dof</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment"></span>    <span class="keyword">const</span> std::map&lt;dealii::types::global_dof_index, double&gt; *d_atomsPtr;</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment"></span> </div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment">    /// shape function gradient integral storage</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment"></span>    std::vector&lt;double&gt; d_cellShapeFunctionGradientIntegralFlattened;</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment"></span> </div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span><span class="comment">    /// storage for mean value constraint vector</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span><span class="comment"></span>    distributedCPUVec&lt;double&gt; d_meanValueConstraintVec;</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span><span class="comment"></span> </div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment">    /// storage for mean value constraint device vector</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment"></span>    distributedDeviceVec&lt;double&gt; d_meanValueConstraintDeviceVec;</div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment"></span> </div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">    /// boolean flag to query if mean value constraint datastructures are</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span><span class="comment">    /// precomputed</span></div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment"></span>    <span class="keywordtype">bool</span> d_isMeanValueConstraintComputed;</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment"></span> </div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span><span class="comment"></span>    <span class="keywordtype">bool</span> d_isGradSmearedChargeRhs;</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span><span class="comment"></span> </div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span><span class="comment"></span>    <span class="keywordtype">bool</span> d_isStoreSmearedChargeRhs;</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span><span class="comment"></span> </div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="comment"></span>    <span class="keywordtype">bool</span> d_isReuseSmearedChargeRhs;</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment"></span> </div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> d_smearedChargeGradientComponentId;</div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span><span class="comment"></span> </div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span><span class="comment">    /// mean value constraints: mean value constrained node</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment"></span>    dealii::types::global_dof_index d_meanValueConstraintNodeId;</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment"></span> </div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment">    /// mean value constrained node local id</span></div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment"></span>    dealii::types::global_dof_index d_meanValueConstraintNodeIdLocal;</div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment"></span> </div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span><span class="comment">    /// mean value constraints: constrained proc id containing the mean value</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment">    /// constrained node</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span><span class="comment"></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> d_meanValueConstraintProcId;</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span><span class="comment"></span> </div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span><span class="comment">    /// duplicate constraints object with flattened maps for faster access</span></div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span><span class="comment"></span>    dftUtils::constraintMatrixInfo d_constraintsInfo;</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>      dftfe::basis::</div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>        FEBasisOperations&lt;double, double, dftfe::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>      d_basisOperationsPtr;<span class="comment"></span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="comment">    ///</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span><span class="comment"></span>    std::shared_ptr&lt;</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span>      <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span>         d_BLASWrapperPtr;</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span>    <span class="keywordtype">bool</span> d_isFastConstraintsInitialized;</div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span>    <span class="keywordtype">bool</span> d_isHomogenousConstraintsInitialized;</div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span> </div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span>    <span class="keyword">const</span> MPI_Comm             mpi_communicator;</div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         n_mpi_processes;</div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         this_mpi_process;</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span>    dealii::ConditionalOStream pcout;</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span>  };</div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span> </div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span><span class="preprocessor">#  endif </span><span class="comment">// poissonSolverProblemDevice_H_</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="aconstraint_matrix_info_8h_html"><div class="ttname"><a href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a></div></div>
+<div class="ttc" id="aconstraint_matrix_info_device_8h_html"><div class="ttname"><a href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a></div></div>
+<div class="ttc" id="adft_utils_8h_html"><div class="ttname"><a href="dft_utils_8h.html">dftUtils.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="alinear_solver_problem_device_8h_html"><div class="ttname"><a href="linear_solver_problem_device_8h.html">linearSolverProblemDevice.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ab9361011891280a44d85b967739cc6a5">dftfe::utils::MemorySpace::HOST</a></div><div class="ttdeci">@ HOST</div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6eb5a6a7b90fcfe5728075ad0ac84961"><div class="ttname"><a href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></div><div class="ttdeci">dealii::LinearAlgebra::distributed::Vector&lt; elem_type, dealii::MemorySpace::Host &gt; distributedCPUVec</div><div class="ttdef"><b>Definition</b> headers.h:97</div></div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+  <div class="headertitle"><div class="title">process_grid.h</div></div>
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+<a href="process__grid_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (C) 2017 - 2019 by the deal.II authors</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">//</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">// This file is part of the deal.II library.</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">//</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">// The deal.II library is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// The full text of the license can be found in the file LICENSE.md at</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// the top level directory of deal.II.</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">//</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span> </div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="preprocessor">#ifndef dftfe_process_grid_h</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#define dftfe_process_grid_h</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>{</div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="comment">// Forward declaration of class ScaLAPACKMatrix for ProcessGrid</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#ifndef DOXYGEN</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  <span class="keyword">class </span>ScaLAPACKMatrix;</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment"></span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   * A class taking care of setting up a two-dimensional processor grid.</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * For example an MPI communicator with 5 processes can be arranged into a</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   * 2x2 grid with the 5-th processor being inactive:</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * @code</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   *      |   0     |   1</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   * -----| ------- |-----</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">   * 0    |   P0    |  P1</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">   *      |         |</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">   * -----| ------- |-----</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   * 1    |   P2    |  P3</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">   * @endcode</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">   * A shared pointer to this class is provided to ScaLAPACKMatrix matrices to</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">   * perform block-cyclic distribution.</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">   * Note that this class allows to setup a process grid which has fewer</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">   * MPI cores than the total number of cores in the communicator.</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">   * Currently the only place where one would use a ProcessGrid object is</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">   * in connection with a ScaLAPACKMatrix object.</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00052" data-start="{" data-end="};">
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html">   52</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_process_grid.html">ProcessGrid</a></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>  {</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    <span class="comment">// Declare class ScaLAPACK as friend to provide access to private members.</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a1091e8c7fbacd2a5c44a470826d17f83">   57</a></span>    <span class="keyword">friend</span> <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a>;</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment"></span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * Constructor for a process grid with @p n_rows and @p n_columns for a given @p mpi_communicator.</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * The product of rows and columns should be less or equal to the total</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * number of cores</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * in the @p mpi_communicator.</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#ad69936ac27b59ff0da6e79ab82b8458d">   65</a></span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#ad69936ac27b59ff0da6e79ab82b8458d">ProcessGrid</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a2aebe1774b1c600153ad689f0af7f23d">mpi_communicator</a>,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n_rows,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n_columns);</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment"></span> </div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     * Constructor for a process grid for a given @p mpi_communicator.</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * In this case the process grid is heuristically chosen based on the</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * dimensions and block-cyclic distribution of a target matrix provided</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * in @p n_rows_matrix, @p n_columns_matrix, @p row_block_size and @p column_block_size.</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * The maximum number of MPI cores one can utilize is</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     * $\min\{\frac{M}{MB}\frac{N}{NB}, Np\}$, where $M,N$ are the matrix</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     * dimension and $MB,NB$ are the block sizes and $Np$ is the number of</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     * processes in the @p mpi_communicator. This function then creates a 2D processor grid</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     * assuming the ratio between number of process row $p$ and columns $q$ to</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     * be equal the ratio between matrix dimensions $M$ and $N$.</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     * For example, a square matrix $640x640$ with the block size $32$</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     * and the @p mpi_communicator with 11 cores will result in the $3x3$</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     * process grid.</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#ac9d06ef72e49506314f77ebd06ad2880">   86</a></span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#ac9d06ef72e49506314f77ebd06ad2880">ProcessGrid</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;   <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a2aebe1774b1c600153ad689f0af7f23d">mpi_communicator</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">n_rows_matrix</a>,</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">n_columns_matrix</a>,</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> row_block_size,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>                <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> column_block_size);</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment"></span> </div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     * Destructor.</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a89ae9102265a4950855f93db673fef17">   95</a></span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a89ae9102265a4950855f93db673fef17">~ProcessGrid</a>();</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment"></span> </div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * Return the number of rows in the processes grid.</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a070f58a1dd24772ba335fd6e0bf7116e">get_process_grid_rows</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment"></span> </div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     * Return the number of columns in the processes grid.</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#ac0f46f07c2de3b6564b8793d629e1bf3">get_process_grid_columns</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment"></span> </div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * Return row of this process in the process grid.</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * It&#39;s negative for inactive processes.</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a0a402b73111bcf3639467bf70514143a">get_this_process_row</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment"></span> </div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     * Return column of this process in the process grid.</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * It&#39;s negative for inactive processes.</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a7e3e0a60c5cdb5af1f705fc5574ef707">get_this_process_column</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment"></span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     * Send @p count values stored consequently starting at @p value from</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     * the process with rank zero to processes which</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     * are not in the process grid.</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a525019deaeb398b8b9e954bad8a6eae6">  132</a></span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a525019deaeb398b8b9e954bad8a6eae6">send_to_inactive</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> *value, <span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">count</a> = 1) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment"></span> </div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">     * Return &lt;code&gt;true&lt;/code&gt; if the process is active within the grid.</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>    <span class="keywordtype">bool</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a291c7432cd6a8b215a9ff18d8721f693">is_process_active</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">     * A private constructor which takes grid dimensions as an</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">     * &lt;code&gt;std::pair&lt;/code&gt;.</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a50c2fee674f7f9d7d9473d023b8158a4">  145</a></span>    <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a50c2fee674f7f9d7d9473d023b8158a4">ProcessGrid</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                             <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a2aebe1774b1c600153ad689f0af7f23d">mpi_communicator</a>,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>                <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">grid_dimensions</a>);</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment"></span> </div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment">     * An MPI communicator with all processes (active and inactive).</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a2aebe1774b1c600153ad689f0af7f23d">  151</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a2aebe1774b1c600153ad689f0af7f23d">mpi_communicator</a>;</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment"></span> </div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">     * An MPI communicator with inactive processes and the process with rank</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">     * zero.</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#ac5e5714b57352fd0f5e03b0b10076c4f">  157</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#ac5e5714b57352fd0f5e03b0b10076c4f">mpi_communicator_inactive_with_root</a>;</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment"></span> </div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">     * BLACS context. This is equivalent to MPI communicators and is</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">     * used by ScaLAPACK.</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a36e29408bd08e1957900970d51306fe2">  163</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a36e29408bd08e1957900970d51306fe2">blacs_context</a>;</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment"></span> </div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     * Rank of this MPI process.</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#af9a5841fc68f1977ce209095726d5e06">  168</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#af9a5841fc68f1977ce209095726d5e06">this_mpi_process</a>;</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment"></span> </div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">     * Total number of MPI processes.</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a33e5699c2cca8bb64d417b4960f6c2e4">  173</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a33e5699c2cca8bb64d417b4960f6c2e4">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment"></span> </div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">     * Number of rows in the processes grid.</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a49e1e092e3ebd0c81c65eb6c9c09ebd7">  178</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a49e1e092e3ebd0c81c65eb6c9c09ebd7">n_process_rows</a>;</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span><span class="comment"></span> </div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment">     * Number of columns in the processes grid.</span></div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a2352a26d9d63e3e045c8706a6a7bcf3d">  183</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a2352a26d9d63e3e045c8706a6a7bcf3d">n_process_columns</a>;</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment"></span> </div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">     * Row of this process in the grid.</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">     * It&#39;s negative for in-active processes.</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a3e1a43e08f7254b408e008fb39e0a352">  190</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a3e1a43e08f7254b408e008fb39e0a352">this_process_row</a>;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment"></span> </div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">     * Column of this process in the grid.</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">     * It&#39;s negative for in-active processes.</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a332830e158b698289d1ced6f97cb212f">  197</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a332830e158b698289d1ced6f97cb212f">this_process_column</a>;</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment"></span> </div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">     * A flag which is true for processes within the 2D process grid.</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a774db762c206f5586db85011e9832826">  202</a></span>    <span class="keywordtype">bool</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a774db762c206f5586db85011e9832826">mpi_process_is_active</a>;</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>  };</div>
+</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span> </div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>  <span class="comment">/*--------------------- Inline functions --------------------------------*/</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span> </div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="preprocessor">#ifndef DOXYGEN</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span> </div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>  <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00210" data-start="{" data-end="}">
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a070f58a1dd24772ba335fd6e0bf7116e">  210</a></span>  <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a070f58a1dd24772ba335fd6e0bf7116e">ProcessGrid::get_process_grid_rows</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a49e1e092e3ebd0c81c65eb6c9c09ebd7">n_process_rows</a>;</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>  }</div>
+</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span> </div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span> </div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span> </div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>  <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00218" data-start="{" data-end="}">
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#ac0f46f07c2de3b6564b8793d629e1bf3">  218</a></span>  <a class="code hl_function" href="classdftfe_1_1_process_grid.html#ac0f46f07c2de3b6564b8793d629e1bf3">ProcessGrid::get_process_grid_columns</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a2352a26d9d63e3e045c8706a6a7bcf3d">n_process_columns</a>;</div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>  }</div>
+</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span> </div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span> </div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span> </div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>  <span class="keyword">inline</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00226" data-start="{" data-end="}">
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a0a402b73111bcf3639467bf70514143a">  226</a></span>  <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a0a402b73111bcf3639467bf70514143a">ProcessGrid::get_this_process_row</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a3e1a43e08f7254b408e008fb39e0a352">this_process_row</a>;</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>  }</div>
+</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span> </div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span> </div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span> </div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>  <span class="keyword">inline</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00234" data-start="{" data-end="}">
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno"><a class="line" href="classdftfe_1_1_process_grid.html#a7e3e0a60c5cdb5af1f705fc5574ef707">  234</a></span>  <a class="code hl_function" href="classdftfe_1_1_process_grid.html#a7e3e0a60c5cdb5af1f705fc5574ef707">ProcessGrid::get_this_process_column</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a332830e158b698289d1ced6f97cb212f">this_process_column</a>;</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>  }</div>
+</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span> </div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span> </div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span> </div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>  <span class="keyword">inline</span> <span class="keywordtype">bool</span></div>
+<div class="foldopen" id="foldopen00242" data-start="{" data-end="}">
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+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>    <span class="keywordflow">return</span> <a class="code hl_variable" href="classdftfe_1_1_process_grid.html#a774db762c206f5586db85011e9832826">mpi_process_is_active</a>;</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>  }</div>
+</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span> </div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span> </div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="preprocessor">#endif </span><span class="comment">// ifndef DOXYGEN</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span> </div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span> </div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html"><div class="ttname"><a href="classdftfe_1_1_process_grid.html">dftfe::ProcessGrid</a></div><div class="ttdef"><b>Definition</b> process_grid.h:53</div></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_a070f58a1dd24772ba335fd6e0bf7116e"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#a070f58a1dd24772ba335fd6e0bf7116e">dftfe::ProcessGrid::get_process_grid_rows</a></div><div class="ttdeci">unsigned int get_process_grid_rows() const</div><div class="ttdef"><b>Definition</b> process_grid.h:210</div></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_a0a402b73111bcf3639467bf70514143a"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#a0a402b73111bcf3639467bf70514143a">dftfe::ProcessGrid::get_this_process_row</a></div><div class="ttdeci">int get_this_process_row() const</div><div class="ttdef"><b>Definition</b> process_grid.h:226</div></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_a2352a26d9d63e3e045c8706a6a7bcf3d"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#a2352a26d9d63e3e045c8706a6a7bcf3d">dftfe::ProcessGrid::n_process_columns</a></div><div class="ttdeci">int n_process_columns</div><div class="ttdef"><b>Definition</b> process_grid.h:183</div></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_a291c7432cd6a8b215a9ff18d8721f693"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#a291c7432cd6a8b215a9ff18d8721f693">dftfe::ProcessGrid::is_process_active</a></div><div class="ttdeci">bool is_process_active() const</div><div class="ttdef"><b>Definition</b> process_grid.h:242</div></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_a2aebe1774b1c600153ad689f0af7f23d"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#a2aebe1774b1c600153ad689f0af7f23d">dftfe::ProcessGrid::mpi_communicator</a></div><div class="ttdeci">MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> process_grid.h:151</div></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_a332830e158b698289d1ced6f97cb212f"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#a332830e158b698289d1ced6f97cb212f">dftfe::ProcessGrid::this_process_column</a></div><div class="ttdeci">int this_process_column</div><div class="ttdef"><b>Definition</b> process_grid.h:197</div></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_a33e5699c2cca8bb64d417b4960f6c2e4"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#a33e5699c2cca8bb64d417b4960f6c2e4">dftfe::ProcessGrid::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> process_grid.h:173</div></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_a36e29408bd08e1957900970d51306fe2"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#a36e29408bd08e1957900970d51306fe2">dftfe::ProcessGrid::blacs_context</a></div><div class="ttdeci">int blacs_context</div><div class="ttdef"><b>Definition</b> process_grid.h:163</div></div>
+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_a3e1a43e08f7254b408e008fb39e0a352"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#a3e1a43e08f7254b408e008fb39e0a352">dftfe::ProcessGrid::this_process_row</a></div><div class="ttdeci">int this_process_row</div><div class="ttdef"><b>Definition</b> process_grid.h:190</div></div>
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+<div class="ttc" id="aclassdftfe_1_1_process_grid_html_ac5e5714b57352fd0f5e03b0b10076c4f"><div class="ttname"><a href="classdftfe_1_1_process_grid.html#ac5e5714b57352fd0f5e03b0b10076c4f">dftfe::ProcessGrid::mpi_communicator_inactive_with_root</a></div><div class="ttdeci">MPI_Comm mpi_communicator_inactive_with_root</div><div class="ttdef"><b>Definition</b> process_grid.h:157</div></div>
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+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a></div><div class="ttdoc">Scalapack wrapper adapted from dealii library and extended implementation to complex datatype.</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<a href="#namespaces">Namespaces</a> &#124;
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+  <div class="headertitle"><div class="title">pseudoConverter.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;string&gt;</code><br />
+<code>#include &quot;string.h&quot;</code><br />
+</div>
+<p><a href="pseudo_converter_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1pseudo_utils" id="r_namespacedftfe_1_1pseudo_utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1pseudo_utils.html">dftfe::pseudoUtils</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1pseudo_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
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+<tr class="separator:a553b785560dfddab9f1716e5d0f1d595"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">pseudoConverter.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="pseudo_converter_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">//</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef converter_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define converter_h</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;string&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;string.h&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>{</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  <span class="comment">// Declare pseudoUtils function</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  <span class="comment">//</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment"></span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   *  @brief wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   *  flag</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   *  The functionality reads a file containing list of pseudopotential files in</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   * upf format and converts into into dftfe format -via- xml file format</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">   *  @author Phani Motamarri</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span> </div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>  <span class="keyword">namespace </span>pseudoUtils</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>  {</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    std::vector&lt;int&gt;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1pseudo_utils.html#a553b785560dfddab9f1716e5d0f1d595">   43</a></span>    <a class="code hl_function" href="namespacedftfe_1_1pseudo_utils.html#a553b785560dfddab9f1716e5d0f1d595">convert</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">file</a>,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>            <span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfeScratchFolderName</a>,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>            <span class="keyword">const</span> <span class="keywordtype">int</span>          verbosity,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>            <span class="keyword">const</span> <span class="keywordtype">unsigned</span>     natomTypes,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>            <span class="keyword">const</span> <span class="keywordtype">bool</span>         pseudoTestsFlag);</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>  }</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1pseudo_utils_html_a553b785560dfddab9f1716e5d0f1d595"><div class="ttname"><a href="namespacedftfe_1_1pseudo_utils.html#a553b785560dfddab9f1716e5d0f1d595">dftfe::pseudoUtils::convert</a></div><div class="ttdeci">std::vector&lt; int &gt; convert(const std::string &amp;file, const std::string &amp;dftfeScratchFolderName, const int verbosity, const unsigned natomTypes, const bool pseudoTestsFlag)</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_3e0e28f287a7eabeca6cb1997599e376.html">pseudoConverters</a></li>  </ul>
+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="summary">
+<a href="#namespaces">Namespaces</a> &#124;
+<a href="#func-members">Functions</a>  </div>
+  <div class="headertitle"><div class="title">pseudoPotentialToDftfeConverter.cc File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;vector&gt;</code><br />
+<code>#include &lt;libxml/parser.h&gt;</code><br />
+<code>#include &lt;libxml/tree.h&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;sstream&gt;</code><br />
+<code>#include &lt;cstdlib&gt;</code><br />
+<code>#include &lt;algorithm&gt;</code><br />
+<code>#include &lt;iterator&gt;</code><br />
+<code>#include &lt;iomanip&gt;</code><br />
+<code>#include &lt;stdexcept&gt;</code><br />
+<code>#include &lt;cmath&gt;</code><br />
+</div><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1pseudo_utils" id="r_namespacedftfe_1_1pseudo_utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1pseudo_utils.html">dftfe::pseudoUtils</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1pseudo_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a41aa029491b427fc0b872524d4d09f14" id="r_a41aa029491b427fc0b872524d4d09f14"><td class="memItemLeft" align="right" valign="top">std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt;&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1pseudo_utils.html#a41aa029491b427fc0b872524d4d09f14">dftfe::pseudoUtils::XmlTagReaderMain</a> (std::vector&lt; std::string &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">tag_name</a>, std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">file_path_in</a>)</td></tr>
+<tr class="separator:a41aa029491b427fc0b872524d4d09f14"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a75a8233dcc3a128d15abdf3533c83049" id="r_a75a8233dcc3a128d15abdf3533c83049"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1pseudo_utils.html#a75a8233dcc3a128d15abdf3533c83049">dftfe::pseudoUtils::XmlTagReaderAttr</a> (std::vector&lt; std::string &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">tag_name</a>, std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">file_path_in</a>, std::vector&lt; std::string &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">attr_type</a>, std::vector&lt; std::string &gt; *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">attr_value</a>)</td></tr>
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+<tr class="memitem:adcd1e13d9f23318a856d7fd419cec9de" id="r_adcd1e13d9f23318a856d7fd419cec9de"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1pseudo_utils.html#adcd1e13d9f23318a856d7fd419cec9de">dftfe::pseudoUtils::xmlNodeChildCount</a> (std::vector&lt; std::string &gt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">tag_name</a>, std::string <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">file_path_in</a>)</td></tr>
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+  <div class="headertitle"><div class="title">pseudoUtils.h File Reference</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &lt;mpi.h&gt;</code><br />
+<code>#include &lt;boost/math/distributions/normal.hpp&gt;</code><br />
+<code>#include &lt;boost/math/special_functions/spherical_harmonic.hpp&gt;</code><br />
+<code>#include &lt;boost/random/normal_distribution.hpp&gt;</code><br />
+</div>
+<p><a href="pseudo_utils_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="namespaces" name="namespaces"></a>
+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1pseudo_utils" id="r_namespacedftfe_1_1pseudo_utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1pseudo_utils.html">dftfe::pseudoUtils</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1pseudo_utils"><td class="mdescLeft">&#160;</td><td class="mdescRight">wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
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+  <ul>
+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
+</div>
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+<div class="header">
+  <div class="headertitle"><div class="title">pseudoUtils.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="pseudo_utils_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef pseudoUtils_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define pseudoUtils_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;mpi.h&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;boost/math/distributions/normal.hpp&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;boost/math/special_functions/spherical_harmonic.hpp&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &lt;boost/random/normal_distribution.hpp&gt;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span> </div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>{</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>  <span class="keyword">namespace </span>pseudoUtils</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>  {</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>    <span class="comment">// some inline functions</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00036" data-start="{" data-end="}">
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1pseudo_utils.html#a632cef0d925994de3ee116e41bd113a4">   36</a></span>    <a class="code hl_function" href="namespacedftfe_1_1pseudo_utils.html#a632cef0d925994de3ee116e41bd113a4">exchangeLocalList</a>(<span class="keyword">const</span> std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdList</a>,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>                      std::vector&lt;unsigned int&gt; &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalMasterNodeIdList</a>,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>                      <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>                      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                 mpi_communicator)</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>    {</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>      <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberMasterNodesOnLocalProc</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdList</a>.size();</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span> </div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>      <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdListSizes</a> = <span class="keyword">new</span> <span class="keywordtype">int</span>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>];</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Allgather</a>(&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberMasterNodesOnLocalProc</a>,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>                    1,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_INT</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdListSizes</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>                    1,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_INT</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>                    mpi_communicator);</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span> </div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">newMasterNodeIdListSize</a> =</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>        std::accumulate(&amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdListSizes</a>[0]),</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>                        &amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdListSizes</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>]),</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>                        0);</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalMasterNodeIdList</a>.resize(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">newMasterNodeIdListSize</a>);</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span> </div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a> = <span class="keyword">new</span> <span class="keywordtype">int</span>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>];</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>[0] = 0;</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>      <span class="keywordflow">for</span> (<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> = 1; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> &lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>; ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>)</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>] = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdListSizes</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> - 1] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> - 1];</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Allgatherv</a>(&amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdList</a>[0]),</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numberMasterNodesOnLocalProc</a>,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_INT</a>,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>                     &amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalMasterNodeIdList</a>[0]),</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>                     &amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdListSizes</a>[0]),</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>                     &amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>[0]),</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_INT</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>                     mpi_communicator);</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      <span class="keyword">delete</span>[] <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">masterNodeIdListSizes</a>;</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      <span class="keyword">delete</span>[] <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>;</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span> </div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>      <span class="keywordflow">return</span>;</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>    }</div>
+</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00085" data-start="{" data-end="}">
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1pseudo_utils.html#ab7952c0e9cd4cf03cf387aded99fc5d7">   85</a></span>    <a class="code hl_function" href="namespacedftfe_1_1pseudo_utils.html#ab7952c0e9cd4cf03cf387aded99fc5d7">exchangeNumberingMap</a>(std::map&lt;int, int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localMap</a>,</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>                         <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>,</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;    mpi_communicator)</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span> </div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>    {</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>      std::map&lt;int, int&gt;::iterator <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iter</a>;</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span> </div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>      std::vector&lt;int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localSpreadVec</a>;</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span> </div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iter</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localMap</a>.begin();</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      <span class="keywordflow">while</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iter</a> != <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localMap</a>.end())</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>        {</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localSpreadVec</a>.push_back(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iter</a>-&gt;first);</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localSpreadVec</a>.push_back(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iter</a>-&gt;second);</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>          ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iter</a>;</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>        }</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localSpreadVecSize</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localSpreadVec</a>.size();</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span>      <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spreadVecSizes</a> = <span class="keyword">new</span> <span class="keywordtype">int</span>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>];</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Allgather</a>(&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localSpreadVecSize</a>,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>                    1,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_INT</a>,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spreadVecSizes</a>,</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>                    1,</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_INT</a>,</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>                    mpi_communicator);</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span> </div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>      <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalSpreadVecSize</a> =</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>        std::accumulate(&amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spreadVecSizes</a>[0]),</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>                        &amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spreadVecSizes</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>]),</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>                        0);</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>      std::vector&lt;int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalSpreadVec</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalSpreadVecSize</a>);</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span> </div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>      <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a> = <span class="keyword">new</span> <span class="keywordtype">int</span>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>];</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span> </div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>[0] = 0;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>      <span class="keywordflow">for</span> (<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> = 1; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> &lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">numMeshPartitions</a>; ++<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>)</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>] = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spreadVecSizes</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> - 1] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> - 1];</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Allgatherv</a>(&amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localSpreadVec</a>[0]),</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localSpreadVecSize</a>,</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_INT</a>,</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>                     &amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalSpreadVec</a>[0]),</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>                     &amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spreadVecSizes</a>[0]),</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>                     &amp;(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>[0]),</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_INT</a>,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>                     mpi_communicator);</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span> </div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>      <span class="keywordflow">for</span> (<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> = 0; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> &lt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalSpreadVecSize</a>; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> + 2)</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localMap</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalSpreadVec</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a>]] = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalSpreadVec</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i</a> + 1];</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span> </div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      <span class="keyword">delete</span>[] <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spreadVecSizes</a>;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>      <span class="keyword">delete</span>[] <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpiOffsets</a>;</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span> </div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>      <span class="keywordflow">return</span>;</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>    }</div>
+</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span> </div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00148" data-start="{" data-end="}">
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1pseudo_utils.html#a92c8700497662dd7074f4ada5f245a3a">  148</a></span>    <a class="code hl_function" href="namespacedftfe_1_1pseudo_utils.html#a92c8700497662dd7074f4ada5f245a3a">getRadialFunctionVal</a>(<span class="keyword">const</span> <span class="keywordtype">double</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">radialCoordinate</a>,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>                         <span class="keywordtype">double</span> &amp;                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">splineVal</a>,</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>                         <span class="keyword">const</span> alglib::spline1dinterpolant *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spline</a>)</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>    {</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">splineVal</a> = alglib::spline1dcalc(*<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spline</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">radialCoordinate</a>);</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span>      <span class="keywordflow">return</span>;</div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    }</div>
+</div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span> </div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00157" data-start="{" data-end="}">
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1pseudo_utils.html#ab994c096d849a2c2ea597c48cd3120ad">  157</a></span>    <a class="code hl_function" href="namespacedftfe_1_1pseudo_utils.html#ab994c096d849a2c2ea597c48cd3120ad">getSphericalHarmonicVal</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>,</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span>                            <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>,</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span>                            <span class="keyword">const</span> <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>,</div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>                            <span class="keyword">const</span> <span class="keywordtype">int</span>    m,</div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span>                            <span class="keywordtype">double</span> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sphericalHarmonicVal</a>)</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>    {</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>      <span class="keywordflow">if</span> (m &lt; 0)</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sphericalHarmonicVal</a> =</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span>          std::sqrt(2.0) * boost::math::spherical_harmonic_i(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>, -m, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>);</div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span> </div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>      <span class="keywordflow">else</span> <span class="keywordflow">if</span> (m == 0)</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sphericalHarmonicVal</a> =</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>          boost::math::spherical_harmonic_r(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>, m, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>);</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span> </div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>      <span class="keywordflow">else</span> <span class="keywordflow">if</span> (m &gt; 0)</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sphericalHarmonicVal</a> =</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>          std::sqrt(2.0) * boost::math::spherical_harmonic_r(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>, m, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>);</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span> </div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>      <span class="keywordflow">return</span>;</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>    }</div>
+</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span> </div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00179" data-start="{" data-end="}">
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1pseudo_utils.html#aade7fcbd6b4fce4925871823d2b76127">  179</a></span>    <a class="code hl_function" href="namespacedftfe_1_1pseudo_utils.html#aade7fcbd6b4fce4925871823d2b76127">convertCartesianToSpherical</a>(<span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>                                <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>,</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>                                <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>,</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>                                <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>)</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>    {</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a> = 1<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">e</a>-12;</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>                = std::sqrt(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[0] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[1] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[2]);</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span> </div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>      <span class="keywordflow">if</span> (std::fabs(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> - 0.0) &lt;= <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a>)</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>        {</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a> = 0.0;</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>   = 0.0;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>        }</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>      <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>        {</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a> = std::acos(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[2] / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>);</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>          <span class="comment">//</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>          <span class="comment">// check if theta = 0 or PI (i.e, whether the point is on the Z-axis)</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>          <span class="comment">// If yes, assign phi = 0.0.</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>          <span class="comment">// NOTE: In case theta = 0 or PI, phi is undetermined. The actual</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>          <span class="comment">// value of phi doesn&#39;t matter in computing the enriched function</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>          <span class="comment">// value or its gradient. We assign phi = 0.0 here just as a dummy</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>          <span class="comment">// value</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>          <span class="comment">//</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>          <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fabs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a> - 0.0) &gt;= <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a> &amp;&amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fabs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M_PI</a>) &gt;= <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a>)</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a> = std::atan2(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[1], <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[0]);</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>          <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a> = 0.0;</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>        }</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>    }</div>
+</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>  } <span class="comment">// namespace pseudoUtils</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1pseudo_utils_html_a632cef0d925994de3ee116e41bd113a4"><div class="ttname"><a href="namespacedftfe_1_1pseudo_utils.html#a632cef0d925994de3ee116e41bd113a4">dftfe::pseudoUtils::exchangeLocalList</a></div><div class="ttdeci">void exchangeLocalList(const std::vector&lt; unsigned int &gt; &amp;masterNodeIdList, std::vector&lt; unsigned int &gt; &amp;globalMasterNodeIdList, unsigned int numMeshPartitions, const MPI_Comm &amp;mpi_communicator)</div><div class="ttdef"><b>Definition</b> pseudoUtils.h:36</div></div>
+<div class="ttc" id="anamespacedftfe_1_1pseudo_utils_html_a92c8700497662dd7074f4ada5f245a3a"><div class="ttname"><a href="namespacedftfe_1_1pseudo_utils.html#a92c8700497662dd7074f4ada5f245a3a">dftfe::pseudoUtils::getRadialFunctionVal</a></div><div class="ttdeci">void getRadialFunctionVal(const double radialCoordinate, double &amp;splineVal, const alglib::spline1dinterpolant *spline)</div><div class="ttdef"><b>Definition</b> pseudoUtils.h:148</div></div>
+<div class="ttc" id="anamespacedftfe_1_1pseudo_utils_html_aade7fcbd6b4fce4925871823d2b76127"><div class="ttname"><a href="namespacedftfe_1_1pseudo_utils.html#aade7fcbd6b4fce4925871823d2b76127">dftfe::pseudoUtils::convertCartesianToSpherical</a></div><div class="ttdeci">void convertCartesianToSpherical(double *x, double &amp;r, double &amp;theta, double &amp;phi)</div><div class="ttdef"><b>Definition</b> pseudoUtils.h:179</div></div>
+<div class="ttc" id="anamespacedftfe_1_1pseudo_utils_html_ab7952c0e9cd4cf03cf387aded99fc5d7"><div class="ttname"><a href="namespacedftfe_1_1pseudo_utils.html#ab7952c0e9cd4cf03cf387aded99fc5d7">dftfe::pseudoUtils::exchangeNumberingMap</a></div><div class="ttdeci">void exchangeNumberingMap(std::map&lt; int, int &gt; &amp;localMap, unsigned int numMeshPartitions, const MPI_Comm &amp;mpi_communicator)</div><div class="ttdef"><b>Definition</b> pseudoUtils.h:85</div></div>
+<div class="ttc" id="anamespacedftfe_1_1pseudo_utils_html_ab994c096d849a2c2ea597c48cd3120ad"><div class="ttname"><a href="namespacedftfe_1_1pseudo_utils.html#ab994c096d849a2c2ea597c48cd3120ad">dftfe::pseudoUtils::getSphericalHarmonicVal</a></div><div class="ttdeci">void getSphericalHarmonicVal(const double theta, const double phi, const int l, const int m, double &amp;sphericalHarmonicVal)</div><div class="ttdef"><b>Definition</b> pseudoUtils.h:157</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+  <td id="projectalign">
+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+<div class="header">
+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">runParameters.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;deal.II/base/data_out_base.h&gt;</code><br />
+<code>#include &lt;deal.II/base/parameter_handler.h&gt;</code><br />
+<code>#include &lt;string&gt;</code><br />
+<code>#include &lt;fstream&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+</div>
+<p><a href="run_parameters_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1run_parameters.html">dftfe::runParameters</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Namespace which declares the input outer run parameters.  <a href="classdftfe_1_1run_parameters.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
+  </td>
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+<!-- end header part -->
+<!-- Generated by Doxygen 1.10.0 -->
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">runParameters.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="run_parameters_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef runParameters_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define runParameters_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;deal.II/base/data_out_base.h&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;deal.II/base/parameter_handler.h&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &lt;string&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &lt;fstream&gt;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * @brief Namespace which declares the input outer run parameters</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   *  @author Sambit Das</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00034" data-start="{" data-end="};">
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html">   34</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1run_parameters.html">runParameters</a></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  {</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  <span class="keyword">public</span>:</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#ab314512c525e384fc68e75d9346faaa4">   37</a></span>    <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#ab314512c525e384fc68e75d9346faaa4">verbosity</a>;</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a26aaba1ee86e0b57a17822d21183f2b0">   38</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a26aaba1ee86e0b57a17822d21183f2b0">solvermode</a>;</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a38dfa64b3247e99c00b27913fcbea56b">   39</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a38dfa64b3247e99c00b27913fcbea56b">restart</a>;</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a4c21c57289a6a9ef4081ffe67e2e54f8">   40</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a4c21c57289a6a9ef4081ffe67e2e54f8">restartFilesPath</a>;</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a7d32818828532bb9bdf809cd2a58a9e8">   41</a></span>    <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a7d32818828532bb9bdf809cd2a58a9e8">numberOfImages</a>;</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#aee92558a58911e7248717bb76e2ee904">   42</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#aee92558a58911e7248717bb76e2ee904">imageFreeze</a>;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a05ee90aab7964ae1fd61059ec6f20cdd">   43</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a05ee90aab7964ae1fd61059ec6f20cdd">Kmax</a>;</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a3119159055927934f8026a0a8d7747b8">   44</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a3119159055927934f8026a0a8d7747b8">Kmin</a>;</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#ad08be79f22a7dfec817bb56ec7b6b849">   45</a></span>    <span class="keywordtype">double</span>      <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#ad08be79f22a7dfec817bb56ec7b6b849">pathThreshold</a>;</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a4804eeb599b316cc54ed5ddbd6d79168">   46</a></span>    <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a4804eeb599b316cc54ed5ddbd6d79168">maximumNEBiteration</a>;</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a7279888ba717ef9d7cd68f0c45f3bfc0">   47</a></span>    <span class="keywordtype">bool</span>        <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a7279888ba717ef9d7cd68f0c45f3bfc0">useDevice</a>;</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a1ee3061048f7f61d7bd499f68b48f7f6">   49</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a1ee3061048f7f61d7bd499f68b48f7f6">maxLineSearchIterCGPRP</a>;</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a5ca3cf11f7de236f33e8cc81406fa4f2">   50</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a5ca3cf11f7de236f33e8cc81406fa4f2">bfgsStepMethod</a>;</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#afacaaa04872f004f99a13f2b772aabcc">   51</a></span>    <span class="keywordtype">double</span>       <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#afacaaa04872f004f99a13f2b772aabcc">optimizermaxIonUpdateStep</a>;</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a23a478aacf39c03d0a7d9803afa3fe9d">   52</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a23a478aacf39c03d0a7d9803afa3fe9d">lbfgsNumPastSteps</a>;</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a48f7a2b6445cb1f82a40c7ce86b9a28a">   53</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a48f7a2b6445cb1f82a40c7ce86b9a28a">optimizationSolver</a>;</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#ae97220db8e513d3f161b292d2b7b0d06">   54</a></span>    std::string  <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#ae97220db8e513d3f161b292d2b7b0d06">ionRelaxFlagsFile</a>;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span> </div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a809225cf95b6c503dbd14b71180501de">   56</a></span>    std::string <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a809225cf95b6c503dbd14b71180501de">coordinatesFileNEB</a>, <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a93e92d346d201681aae27ebc762c20dc">domainVectorsFileNEB</a>;</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#ace05f085e50a0485502d8103cf6aa060">   57</a></span>    <a class="code hl_function" href="classdftfe_1_1run_parameters.html#ace05f085e50a0485502d8103cf6aa060">runParameters</a>() = <span class="keywordflow">default</span>;</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment"></span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * Parse parameters.</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a2e398eed3eafd1748e44dcc9b73c74e9">   63</a></span>    <a class="code hl_function" href="classdftfe_1_1run_parameters.html#a2e398eed3eafd1748e44dcc9b73c74e9">parse_parameters</a>(<span class="keyword">const</span> std::string &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parameter_file</a>);</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a9cb638fb2ddc454b9719df55156de137">   65</a></span>    <a class="code hl_function" href="classdftfe_1_1run_parameters.html#a9cb638fb2ddc454b9719df55156de137">print_parameters</a>();</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="classdftfe_1_1run_parameters.html#a00b6289661bf222c616e2632157a6276">   68</a></span>    dealii::ParameterHandler <a class="code hl_variable" href="classdftfe_1_1run_parameters.html#a00b6289661bf222c616e2632157a6276">prm</a>;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span> </div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span> </div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span> </div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>  }; <span class="comment">// class runParameters</span></div>
+</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span> </div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html"><div class="ttname"><a href="classdftfe_1_1run_parameters.html">dftfe::runParameters</a></div><div class="ttdoc">Namespace which declares the input outer run parameters.</div><div class="ttdef"><b>Definition</b> runParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a00b6289661bf222c616e2632157a6276"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a00b6289661bf222c616e2632157a6276">dftfe::runParameters::prm</a></div><div class="ttdeci">dealii::ParameterHandler prm</div><div class="ttdef"><b>Definition</b> runParameters.h:68</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a05ee90aab7964ae1fd61059ec6f20cdd"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a05ee90aab7964ae1fd61059ec6f20cdd">dftfe::runParameters::Kmax</a></div><div class="ttdeci">double Kmax</div><div class="ttdef"><b>Definition</b> runParameters.h:43</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a1ee3061048f7f61d7bd499f68b48f7f6"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a1ee3061048f7f61d7bd499f68b48f7f6">dftfe::runParameters::maxLineSearchIterCGPRP</a></div><div class="ttdeci">unsigned int maxLineSearchIterCGPRP</div><div class="ttdef"><b>Definition</b> runParameters.h:49</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a23a478aacf39c03d0a7d9803afa3fe9d"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a23a478aacf39c03d0a7d9803afa3fe9d">dftfe::runParameters::lbfgsNumPastSteps</a></div><div class="ttdeci">unsigned int lbfgsNumPastSteps</div><div class="ttdef"><b>Definition</b> runParameters.h:52</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a26aaba1ee86e0b57a17822d21183f2b0"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a26aaba1ee86e0b57a17822d21183f2b0">dftfe::runParameters::solvermode</a></div><div class="ttdeci">std::string solvermode</div><div class="ttdef"><b>Definition</b> runParameters.h:38</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a2e398eed3eafd1748e44dcc9b73c74e9"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a2e398eed3eafd1748e44dcc9b73c74e9">dftfe::runParameters::parse_parameters</a></div><div class="ttdeci">void parse_parameters(const std::string &amp;parameter_file)</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a3119159055927934f8026a0a8d7747b8"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a3119159055927934f8026a0a8d7747b8">dftfe::runParameters::Kmin</a></div><div class="ttdeci">double Kmin</div><div class="ttdef"><b>Definition</b> runParameters.h:44</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a38dfa64b3247e99c00b27913fcbea56b"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a38dfa64b3247e99c00b27913fcbea56b">dftfe::runParameters::restart</a></div><div class="ttdeci">bool restart</div><div class="ttdef"><b>Definition</b> runParameters.h:39</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a4804eeb599b316cc54ed5ddbd6d79168"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a4804eeb599b316cc54ed5ddbd6d79168">dftfe::runParameters::maximumNEBiteration</a></div><div class="ttdeci">int maximumNEBiteration</div><div class="ttdef"><b>Definition</b> runParameters.h:46</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a48f7a2b6445cb1f82a40c7ce86b9a28a"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a48f7a2b6445cb1f82a40c7ce86b9a28a">dftfe::runParameters::optimizationSolver</a></div><div class="ttdeci">std::string optimizationSolver</div><div class="ttdef"><b>Definition</b> runParameters.h:53</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a4c21c57289a6a9ef4081ffe67e2e54f8"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a4c21c57289a6a9ef4081ffe67e2e54f8">dftfe::runParameters::restartFilesPath</a></div><div class="ttdeci">std::string restartFilesPath</div><div class="ttdef"><b>Definition</b> runParameters.h:40</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a5ca3cf11f7de236f33e8cc81406fa4f2"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a5ca3cf11f7de236f33e8cc81406fa4f2">dftfe::runParameters::bfgsStepMethod</a></div><div class="ttdeci">std::string bfgsStepMethod</div><div class="ttdef"><b>Definition</b> runParameters.h:50</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a7279888ba717ef9d7cd68f0c45f3bfc0"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a7279888ba717ef9d7cd68f0c45f3bfc0">dftfe::runParameters::useDevice</a></div><div class="ttdeci">bool useDevice</div><div class="ttdef"><b>Definition</b> runParameters.h:47</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a7d32818828532bb9bdf809cd2a58a9e8"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a7d32818828532bb9bdf809cd2a58a9e8">dftfe::runParameters::numberOfImages</a></div><div class="ttdeci">int numberOfImages</div><div class="ttdef"><b>Definition</b> runParameters.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a809225cf95b6c503dbd14b71180501de"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a809225cf95b6c503dbd14b71180501de">dftfe::runParameters::coordinatesFileNEB</a></div><div class="ttdeci">std::string coordinatesFileNEB</div><div class="ttdef"><b>Definition</b> runParameters.h:56</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a93e92d346d201681aae27ebc762c20dc"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a93e92d346d201681aae27ebc762c20dc">dftfe::runParameters::domainVectorsFileNEB</a></div><div class="ttdeci">std::string domainVectorsFileNEB</div><div class="ttdef"><b>Definition</b> runParameters.h:56</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_a9cb638fb2ddc454b9719df55156de137"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#a9cb638fb2ddc454b9719df55156de137">dftfe::runParameters::print_parameters</a></div><div class="ttdeci">void print_parameters()</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_ab314512c525e384fc68e75d9346faaa4"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#ab314512c525e384fc68e75d9346faaa4">dftfe::runParameters::verbosity</a></div><div class="ttdeci">int verbosity</div><div class="ttdef"><b>Definition</b> runParameters.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_ace05f085e50a0485502d8103cf6aa060"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#ace05f085e50a0485502d8103cf6aa060">dftfe::runParameters::runParameters</a></div><div class="ttdeci">runParameters()=default</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_ad08be79f22a7dfec817bb56ec7b6b849"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#ad08be79f22a7dfec817bb56ec7b6b849">dftfe::runParameters::pathThreshold</a></div><div class="ttdeci">double pathThreshold</div><div class="ttdef"><b>Definition</b> runParameters.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_ae97220db8e513d3f161b292d2b7b0d06"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#ae97220db8e513d3f161b292d2b7b0d06">dftfe::runParameters::ionRelaxFlagsFile</a></div><div class="ttdeci">std::string ionRelaxFlagsFile</div><div class="ttdef"><b>Definition</b> runParameters.h:54</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_aee92558a58911e7248717bb76e2ee904"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#aee92558a58911e7248717bb76e2ee904">dftfe::runParameters::imageFreeze</a></div><div class="ttdeci">bool imageFreeze</div><div class="ttdef"><b>Definition</b> runParameters.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1run_parameters_html_afacaaa04872f004f99a13f2b772aabcc"><div class="ttname"><a href="classdftfe_1_1run_parameters.html#afacaaa04872f004f99a13f2b772aabcc">dftfe::runParameters::optimizermaxIonUpdateStep</a></div><div class="ttdeci">double optimizermaxIonUpdateStep</div><div class="ttdef"><b>Definition</b> runParameters.h:51</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:acf540037d656215dc022bf05e5255f73" id="r_acf540037d656215dc022bf05e5255f73"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#acf540037d656215dc022bf05e5255f73">dftfe::Cblacs_pinfo</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rank</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">nprocs</a>)</td></tr>
+<tr class="separator:acf540037d656215dc022bf05e5255f73"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a6534b08c9b44db85ee4de8af83ae12c6" id="r_a6534b08c9b44db85ee4de8af83ae12c6"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a6534b08c9b44db85ee4de8af83ae12c6">dftfe::Cblacs_get</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">icontxt</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">what</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">val</a>)</td></tr>
+<tr class="separator:a6534b08c9b44db85ee4de8af83ae12c6"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8291e8e1a7605bb83408f110e6c0b847" id="r_a8291e8e1a7605bb83408f110e6c0b847"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a8291e8e1a7605bb83408f110e6c0b847">dftfe::Cblacs_gridinit</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">order</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">grid_height</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">grid_width</a>)</td></tr>
+<tr class="separator:a8291e8e1a7605bb83408f110e6c0b847"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ad80e8232a1fc7714ba24f0abf8b2e6e4" id="r_ad80e8232a1fc7714ba24f0abf8b2e6e4"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#ad80e8232a1fc7714ba24f0abf8b2e6e4">dftfe::Cblacs_gridinfo</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">grid_height</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">grid_width</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">grid_row</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">grid_col</a>)</td></tr>
+<tr class="separator:ad80e8232a1fc7714ba24f0abf8b2e6e4"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9096c8d6eac258020bec18cd92dee80f" id="r_a9096c8d6eac258020bec18cd92dee80f"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a9096c8d6eac258020bec18cd92dee80f">dftfe::Cblacs_pcoord</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pnum</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">prow</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">pcol</a>)</td></tr>
+<tr class="separator:a9096c8d6eac258020bec18cd92dee80f"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac84a2cf440974178b487348e7cb647f9" id="r_ac84a2cf440974178b487348e7cb647f9"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#ac84a2cf440974178b487348e7cb647f9">dftfe::Cblacs_gridexit</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">context</a>)</td></tr>
+<tr class="separator:ac84a2cf440974178b487348e7cb647f9"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a122fdeeeb461620a39514f6290974842" id="r_a122fdeeeb461620a39514f6290974842"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a122fdeeeb461620a39514f6290974842">dftfe::Cblacs_barrier</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">char</a> *)</td></tr>
+<tr class="separator:a122fdeeeb461620a39514f6290974842"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:af5be78ddd85c3714b11426a499022b76" id="r_af5be78ddd85c3714b11426a499022b76"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#af5be78ddd85c3714b11426a499022b76">dftfe::Cblacs_exit</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">error_code</a>)</td></tr>
+<tr class="separator:af5be78ddd85c3714b11426a499022b76"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a9c433c9c02a7293856090940a621c103" id="r_a9c433c9c02a7293856090940a621c103"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a9c433c9c02a7293856090940a621c103">dftfe::Cdgerv2d</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *A, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rsrc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">csrc</a>)</td></tr>
+<tr class="separator:a9c433c9c02a7293856090940a621c103"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2dc58bb0b7f30e064c2fa44117c7d623" id="r_a2dc58bb0b7f30e064c2fa44117c7d623"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a2dc58bb0b7f30e064c2fa44117c7d623">dftfe::Csgerv2d</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *A, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rsrc</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">csrc</a>)</td></tr>
+<tr class="separator:a2dc58bb0b7f30e064c2fa44117c7d623"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a8d23816d4e244802afbe4c0f0540e105" id="r_a8d23816d4e244802afbe4c0f0540e105"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a8d23816d4e244802afbe4c0f0540e105">dftfe::Cdgesd2d</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *A, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rdest</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cdest</a>)</td></tr>
+<tr class="separator:a8d23816d4e244802afbe4c0f0540e105"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a60f9d5cb0924f7a150d178001cb4e58b" id="r_a60f9d5cb0924f7a150d178001cb4e58b"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a60f9d5cb0924f7a150d178001cb4e58b">dftfe::Csgesd2d</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> N, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a> *A, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">rdest</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">cdest</a>)</td></tr>
+<tr class="separator:a60f9d5cb0924f7a150d178001cb4e58b"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a35a97131f618f7447b8d8177e89b515e" id="r_a35a97131f618f7447b8d8177e89b515e"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a35a97131f618f7447b8d8177e89b515e">dftfe::Csys2blacs_handle</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">comm</a>)</td></tr>
+<tr class="separator:a35a97131f618f7447b8d8177e89b515e"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:ae0e0243bcf842451ed42faba81fb2c4a"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a04e4d97f239e0b9956f4845bee81977e" id="r_a04e4d97f239e0b9956f4845bee81977e"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> number &gt; </td></tr>
+<tr class="memitem:a04e4d97f239e0b9956f4845bee81977e"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe.html#a04e4d97f239e0b9956f4845bee81977e">dftfe::Cgerv2d</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, number *, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a>)</td></tr>
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+<li class="navelem"><a class="el" href="dir_a5be7bbed3ff2f129951759fe96bf5d5.html">workspace</a></li><li class="navelem"><a class="el" href="dir_7d1659e50fc771a7918f965a6f1404ad.html">include</a></li>  </ul>
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+  <div class="headertitle"><div class="title">scalapack.templates.h</div></div>
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+<div class="contents">
+<a href="scalapack_8templates_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (C) 2017 - 2019 by the deal.II authors</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">//</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">// This file is part of the deal.II library.</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">//</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">// The deal.II library is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// The full text of the license can be found in the file LICENSE.md at</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// the top level directory of deal.II.</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">//</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span> </div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="preprocessor">#ifndef dftfe_scalapack_templates_h</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#define dftfe_scalapack_templates_h</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#ifdef DEAL_II_HAVE_FP_EXCEPTIONS</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#  include &lt;cfenv&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">// useful examples:</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">// https://stackoverflow.com/questions/14147705/cholesky-decomposition-scalapack-error/14203864</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">// http://icl.cs.utk.edu/lapack-forum/viewtopic.php?t=139   // second post by</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">// Julien Langou</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">// https://andyspiros.wordpress.com/2011/07/08/an-example-of-blacs-with-c/</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">// http://qboxcode.org/trac/browser/qb/tags/rel1_63_4/src/Matrix.C</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">// https://gitlab.phys.ethz.ch/lwossnig/lecture/blob/a534f562dfb2ad5c564abe5c2356d5d956fb7218/examples/mpi/scalapack.cpp</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">// https://github.com/elemental/Elemental/blob/master/src/core/imports/scalapack.cpp</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">// https://scicomp.stackexchange.com/questions/7766/performance-optimization-or-tuning-possible-for-scalapack-gemm</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">//</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">// info:</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">// http://www.netlib.org/scalapack/slug/index.html       // User guide</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">// http://www.netlib.org/scalapack/slug/node135.html // How to Measure Errors</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">// NOTE: Non-templated functions are chosen over templated functions if their</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">// names match and template function is not explicitly called</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>{</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>  <span class="keyword">extern</span> <span class="stringliteral">&quot;C&quot;</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>  {</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>    <span class="comment">/* Basic Linear Algebra Communication Subprograms (BLACS) declarations */</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>    <span class="comment">// https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dinitb.htm#dinitb</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment"></span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * Determine how many processes are available and the current process rank.</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbpnf.htm</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"><a class="line" href="namespacedftfe.html#acf540037d656215dc022bf05e5255f73">   55</a></span>    <a class="code hl_function" href="namespacedftfe.html#acf540037d656215dc022bf05e5255f73">Cblacs_pinfo</a>(<span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rank</a>, <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nprocs</a>);</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment"></span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     * Return internal BLACS value in @p val based on the input @p what and @p icontxt.</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     * The most common use is in retrieving a default system context (@p what = 0, @p icontxt is ignored)</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * to be used in BLACS_GRIDINIT or BLACS_GRIDMAP.</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbget.htm</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a6534b08c9b44db85ee4de8af83ae12c6">   65</a></span>    <a class="code hl_function" href="namespacedftfe.html#a6534b08c9b44db85ee4de8af83ae12c6">Cblacs_get</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">icontxt</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">what</a>, <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>);</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment"></span> </div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * Map the processes sequentially in row-major or column-major order</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * into the process grid. Input arguments must be the same on every process.</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * On return, @p context is the integer handle to the BLACS context,</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     * whereas on entry it is a system context to be used in creating the</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     * BLACS context.</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbint.htm</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a8291e8e1a7605bb83408f110e6c0b847">   78</a></span>    <a class="code hl_function" href="namespacedftfe.html#a8291e8e1a7605bb83408f110e6c0b847">Cblacs_gridinit</a>(<span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>                    <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">order</a>,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>                    <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">grid_height</a>,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>                    <span class="keywordtype">int</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">grid_width</a>);</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment"></span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     * Return the process row and column index.</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbinfo.htm</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ad80e8232a1fc7714ba24f0abf8b2e6e4">   89</a></span>    <a class="code hl_function" href="namespacedftfe.html#ad80e8232a1fc7714ba24f0abf8b2e6e4">Cblacs_gridinfo</a>(<span class="keywordtype">int</span>  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>                    <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">grid_height</a>,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>                    <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">grid_width</a>,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>                    <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">grid_row</a>,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>                    <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">grid_col</a>);</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment"></span> </div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     * Given the system process number, return the row and column coordinates in</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">     * the BLACS&#39; process grid.</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a9096c8d6eac258020bec18cd92dee80f">  100</a></span>    <a class="code hl_function" href="namespacedftfe.html#a9096c8d6eac258020bec18cd92dee80f">Cblacs_pcoord</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pnum</a>, <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">prow</a>, <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">pcol</a>);</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment"></span> </div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * Release a BLACS context.</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ac84a2cf440974178b487348e7cb647f9">  106</a></span>    <a class="code hl_function" href="namespacedftfe.html#ac84a2cf440974178b487348e7cb647f9">Cblacs_gridexit</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>);</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment"></span> </div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     * This routines holds up execution of all processes within the indicated</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * scope until they have all called the routine.</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a122fdeeeb461620a39514f6290974842">  113</a></span>    <a class="code hl_function" href="namespacedftfe.html#a122fdeeeb461620a39514f6290974842">Cblacs_barrier</a>(<span class="keywordtype">int</span>, <span class="keyword">const</span> <span class="keywordtype">char</span> *);</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment"></span> </div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * Free all BLACS contexts and releases all allocated memory.</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af5be78ddd85c3714b11426a499022b76">  119</a></span>    <a class="code hl_function" href="namespacedftfe.html#af5be78ddd85c3714b11426a499022b76">Cblacs_exit</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">error_code</a>);</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment"></span> </div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     * Receives a message from a process @prsrc, @p csrc into a general rectangular matrix.</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">     * https://software.intel.com/en-us/mkl-developer-reference-c-gerv2d</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a9c433c9c02a7293856090940a621c103">  127</a></span>    <a class="code hl_function" href="namespacedftfe.html#a9c433c9c02a7293856090940a621c103">Cdgerv2d</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <span class="keywordtype">int</span> N, <span class="keywordtype">double</span> *A, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rsrc</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">csrc</a>);</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2dc58bb0b7f30e064c2fa44117c7d623">  129</a></span>    <a class="code hl_function" href="namespacedftfe.html#a2dc58bb0b7f30e064c2fa44117c7d623">Csgerv2d</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <span class="keywordtype">int</span> N, <span class="keywordtype">float</span> *A, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rsrc</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">csrc</a>);</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment"></span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">     * Sends the general rectangular matrix A to the destination</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">     * process @p rdest @p cdest in the process grid.</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">     * https://software.intel.com/en-us/mkl-developer-reference-c-2018-beta-gesd2d</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a8d23816d4e244802afbe4c0f0540e105">  138</a></span>    <a class="code hl_function" href="namespacedftfe.html#a8d23816d4e244802afbe4c0f0540e105">Cdgesd2d</a>(<span class="keywordtype">int</span>     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>,</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>             <span class="keywordtype">int</span>     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>,</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>             <span class="keywordtype">int</span>     N,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>             <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>             <span class="keywordtype">int</span>     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>             <span class="keywordtype">int</span>     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rdest</a>,</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>             <span class="keywordtype">int</span>     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cdest</a>);</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a60f9d5cb0924f7a150d178001cb4e58b">  146</a></span>    <a class="code hl_function" href="namespacedftfe.html#a60f9d5cb0924f7a150d178001cb4e58b">Csgesd2d</a>(<span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>             <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>             <span class="keywordtype">int</span>    N,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>             <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>             <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>,</div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>             <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rdest</a>,</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>             <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cdest</a>);</div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment"></span> </div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">     * Get BLACS context from MPI @p comm.</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a35a97131f618f7447b8d8177e89b515e">  158</a></span>    <a class="code hl_function" href="namespacedftfe.html#a35a97131f618f7447b8d8177e89b515e">Csys2blacs_handle</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">comm</a>);</div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment"></span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">     * Compute how many rows and columns each process owns (NUMber of Rows Or</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">     * Columns).</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dnumy.htm</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ab4551d8b31f0faf036189b071760a55e">  167</a></span>    <a class="code hl_function" href="namespacedftfe.html#ab4551d8b31f0faf036189b071760a55e">numroc_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nb</a>,</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iproc</a>,</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isproc</a>,</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nprocs</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">     * Compute complex conjugate</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ac6a9217aa19c7367285078037d4f5583">  176</a></span>    <a class="code hl_function" href="namespacedftfe.html#ac6a9217aa19c7367285078037d4f5583">pzlacgv_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>             std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INCX</a>);</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment"></span> </div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment">     * Compute the Cholesky factorization of an N-by-N real</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">     * symmetric positive definite distributed matrix sub( A ) denoting</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">     * A(IA:IA+N-1, JA:JA+N-1).</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/d5/d9e/pdpotrf_8f_source.html</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpotrf.htm</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ae253dc496641780227d5acaab9c8c0ce">  192</a></span>    <a class="code hl_function" href="namespacedftfe.html#ae253dc496641780227d5acaab9c8c0ce">pdpotrf_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>             <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a7b312f4ec912904f739e3884959ae74f">  200</a></span>    <a class="code hl_function" href="namespacedftfe.html#a7b312f4ec912904f739e3884959ae74f">pspotrf_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>             <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a8c350b90b550b87a811af738e9dccb64">  208</a></span>    <a class="code hl_function" href="namespacedftfe.html#a8c350b90b550b87a811af738e9dccb64">pzpotrf_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span>             std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment"></span> </div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment">     * Computes an LU factorization of a general distributed matrix sub( A )</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment">     * using partial pivoting with row interchanges.</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/df/dfe/pdgetrf_8f_source.html</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lgetrf.htm</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2fc8e14dce993b4584b79ac2c3c3b71f">  224</a></span>    <a class="code hl_function" href="namespacedftfe.html#a2fc8e14dce993b4584b79ac2c3c3b71f">pdgetrf_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>             <span class="keywordtype">double</span> *   A,</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>             <span class="keywordtype">int</span> *      ipiv,</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>             <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno"><a class="line" href="namespacedftfe.html#abde5ab01317e19ac8feeca5602339d51">  233</a></span>    <a class="code hl_function" href="namespacedftfe.html#abde5ab01317e19ac8feeca5602339d51">psgetrf_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>             <span class="keywordtype">float</span> *    A,</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>             <span class="keywordtype">int</span> *      ipiv,</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>             <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a7c568a3b74e953fcf5b3e42a9a88e5aa">  242</a></span>    <a class="code hl_function" href="namespacedftfe.html#a7c568a3b74e953fcf5b3e42a9a88e5aa">pzgetrf_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *           m,</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           n,</div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span>             std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>             <span class="keywordtype">int</span> *                 ipiv,</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">     * Compute the inverse of a real symmetric positive definite</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">     * distributed matrix sub( A ) = A(IA:IA+N-1,JA:JA+N-1) using the</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">     * Cholesky factorization sub( A ) = U**T*U or L*L**T computed by</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">     * PDPOTRF.</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/d2/d44/pdpotri_8f_source.html</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpotri.htm</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">     * https://software.intel.com/en-us/mkl-developer-reference-c-p-potri</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a52e4e94cb6d6249b0f172d6154da1511">  261</a></span>    <a class="code hl_function" href="namespacedftfe.html#a52e4e94cb6d6249b0f172d6154da1511">pdpotri_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>             <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aff107ce3bc9296f14c90a2577146aa94">  269</a></span>    <a class="code hl_function" href="namespacedftfe.html#aff107ce3bc9296f14c90a2577146aa94">pspotri_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>             <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a3f7be7ce745104479b872684e5cd467c">  277</a></span>    <a class="code hl_function" href="namespacedftfe.html#a3f7be7ce745104479b872684e5cd467c">pzpotri_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span>             std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment"></span> </div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span><span class="comment">     * PDGETRI computes the inverse of a distributed matrix using the LU</span></div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span><span class="comment">     * factorization computed by PDGETRF. This method inverts U and then</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span><span class="comment">     * computes the inverse of sub( A ) = A(IA:IA+N-1,JA:JA+N-1) denoted</span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span><span class="comment">     * InvA by solving the system InvA*L = inv(U) for InvA.</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/d3/df3/pdgetri_8f_source.html</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lgetri.htm</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a002f688ca93979940594131a843fdfd4">  295</a></span>    <a class="code hl_function" href="namespacedftfe.html#a002f688ca93979940594131a843fdfd4">pdgetri_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *N,</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span>             <span class="keywordtype">double</span> *   A,</div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *ipiv,</div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span>             <span class="keywordtype">double</span> *   work,</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>             <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>             <span class="keywordtype">int</span> *      iwork,</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span>             <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span>             <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a9e0a4b60e5d7a3a2d9c56d7bcca7b3a1">  307</a></span>    <a class="code hl_function" href="namespacedftfe.html#a9e0a4b60e5d7a3a2d9c56d7bcca7b3a1">psgetri_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *N,</div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span>             <span class="keywordtype">float</span> *    A,</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *ipiv,</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span>             <span class="keywordtype">float</span> *    work,</div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>             <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span>             <span class="keywordtype">int</span> *      iwork,</div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>             <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>             <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a3c535a126efb2a7819e59c35d2f5ba43">  319</a></span>    <a class="code hl_function" href="namespacedftfe.html#a3c535a126efb2a7819e59c35d2f5ba43">pzgetri_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span>             std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           ipiv,</div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>             std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span>             <span class="keywordtype">int</span> *                 iwork,</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment"></span> </div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment">     * PDTRTRI computes the inverse of a upper or lower triangular</span></div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment">     * distributed matrix sub( A ) = A(IA:IA+N-1,JA:JA+N-1).</span></div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/d9/dc0/pdtrtri_8f_source.html</span></div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpdtri.htm</span></div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">     * https://software.intel.com/en-us/mkl-developer-reference-c-p-trtri</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a7d5dca590290c8d280d24bec6dd2ab8a">  340</a></span>    <a class="code hl_function" href="namespacedftfe.html#a7d5dca590290c8d280d24bec6dd2ab8a">pdtrtri_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DIAG</a>,</div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span>             <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a44af8d71d934a11b0d3606bf008f7b7b">  349</a></span>    <a class="code hl_function" href="namespacedftfe.html#a44af8d71d934a11b0d3606bf008f7b7b">pstrtri_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DIAG</a>,</div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span>             <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span> </div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aea480fc447349ffb0996fb46220cabd8">  359</a></span>    <a class="code hl_function" href="namespacedftfe.html#aea480fc447349ffb0996fb46220cabd8">pztrtri_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DIAG</a>,</div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span>             std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span><span class="comment"></span> </div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span><span class="comment">     * Estimate the reciprocal of the condition number (in the</span></div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span><span class="comment">     * l1-norm) of a real symmetric positive definite distributed matrix</span></div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span><span class="comment">     * using the Cholesky factorization.</span></div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpocon.htm#lpocon</span></div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/d4/df7/pdpocon_8f.html</span></div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span><span class="comment">     * https://software.intel.com/en-us/mkl-developer-reference-fortran-pocon</span></div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a8bf82b760bdb3444929c5af5d27dd6ac">  378</a></span>    <a class="code hl_function" href="namespacedftfe.html#a8bf82b760bdb3444929c5af5d27dd6ac">pdpocon_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   N,</div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ANORM</a>,</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span>             <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">RCOND</a>,</div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span>             <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">WORK</a>,</div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LWORK</a>,</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IWORK</a>,</div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LIWORK</a>,</div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a9bd6a7d349646376a1d62ba9decf7212">  392</a></span>    <a class="code hl_function" href="namespacedftfe.html#a9bd6a7d349646376a1d62ba9decf7212">pspocon_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * uplo,</div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  N,</div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ANORM</a>,</div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span>             <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">RCOND</a>,</div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span>             <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">WORK</a>,</div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LWORK</a>,</div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IWORK</a>,</div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LIWORK</a>,</div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span><span class="comment"></span> </div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span><span class="comment">     * Norm of a real symmetric matrix</span></div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/dd/d12/pdlansy_8f_source.html</span></div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_pdlansy.htm#pdlansy</span></div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ab5a9ea1c809dbc2b0b8b432a1b87e27f">  413</a></span>    <a class="code hl_function" href="namespacedftfe.html#ab5a9ea1c809dbc2b0b8b432a1b87e27f">pdlansy_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>,</div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   N,</div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span>             <span class="keywordtype">double</span> *      work);</div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span>    <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a619f9a1e5a3dc5e2542db2542ea4159b">  422</a></span>    <a class="code hl_function" href="namespacedftfe.html#a619f9a1e5a3dc5e2542db2542ea4159b">pslansy_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>,</div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> * uplo,</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  N,</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>             <span class="keywordtype">float</span> *      work);</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span><span class="comment"></span> </div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span><span class="comment">     * Compute the Least Common Multiple (LCM) of two positive integers @p M and @p N.</span></div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span><span class="comment">     * In fact the routine Compute the greatest common divisor (GCD) and</span></div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span><span class="comment">     * use the fact that M*N = GCD*LCM.</span></div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/d0/d9b/ilcm_8f_source.html</span></div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aed3afb027370255ff9fb964eca4ec4ce">  439</a></span>    <a class="code hl_function" href="namespacedftfe.html#aed3afb027370255ff9fb964eca4ec4ce">ilcm_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <span class="keyword">const</span> <span class="keywordtype">int</span> *N);</div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span><span class="comment"></span> </div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span><span class="comment">     * Return the ceiling of the division of two integers.</span></div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/df/d07/iceil_8f_source.html</span></div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ac4070a1a5dc2bc96914c31be13b98037">  447</a></span>    <a class="code hl_function" href="namespacedftfe.html#ac4070a1a5dc2bc96914c31be13b98037">iceil_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i1</a>, <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">i2</a>);</div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span><span class="comment"></span> </div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno">  450</span><span class="comment">     * Initialize the descriptor vector with the 8 input arguments</span></div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af106f0c84c4a7b69fc89bf9602d59c13">  453</a></span>    <a class="code hl_function" href="namespacedftfe.html#af106f0c84c4a7b69fc89bf9602d59c13">descinit_</a>(<span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desc</a>,</div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mb</a>,</div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nb</a>,</div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">irsrc</a>,</div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">icsrc</a>,</div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>,</div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lld</a>,</div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span>              <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span><span class="comment"></span> </div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span><span class="comment">     * Compute the global index of a distributed matrix entry</span></div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span><span class="comment">     * pointed to by the local index @p indxloc of the process indicated by</span></div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span><span class="comment">     * @p iproc.</span></div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno">  468</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span><span class="comment">     * @param indxloc The local index of the distributed matrix entry.</span></div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span><span class="comment">     * @param nb Block size, size of the blocks the distributed matrix is split</span></div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span><span class="comment">     * into.</span></div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span><span class="comment">     * @param iproc The coordinate of the process whose local array row or column</span></div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span><span class="comment">     * is to be determined</span></div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span><span class="comment">     * @param isrcproc  The coordinate of the process that possesses the first</span></div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span><span class="comment">     * row/column of the distributed matrix</span></div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span><span class="comment">     * @param nprocs The total number processes over which the distributed matrix</span></div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span><span class="comment">     * is distributed</span></div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a92144825dfcfd18241d585a3d3ca6e50">  480</a></span>    <a class="code hl_function" href="namespacedftfe.html#a92144825dfcfd18241d585a3d3ca6e50">indxl2g_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">indxloc</a>,</div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nb</a>,</div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iproc</a>,</div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isrcproc</a>,</div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nprocs</a>);</div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno">  485</span><span class="comment"></span> </div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno">  486</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span><span class="comment">     * Compute the solution to a real system of linear equations</span></div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno">  489</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a24d2ddff1d3f167c76d65b35a5e5b6b8">  490</a></span>    <a class="code hl_function" href="namespacedftfe.html#a24d2ddff1d3f167c76d65b35a5e5b6b8">pdgesv_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno">  491</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>,</div>
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno">  492</span>            <span class="keywordtype">double</span> *   A,</div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span>            <span class="keywordtype">int</span> *      ipiv,</div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span>            <span class="keywordtype">double</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno">  498</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno">  501</span>            <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno">  502</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aef3583562b2a9bb4a4470be8bf13927e">  503</a></span>    <a class="code hl_function" href="namespacedftfe.html#aef3583562b2a9bb4a4470be8bf13927e">psgesv_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno">  504</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>,</div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno">  505</span>            <span class="keywordtype">float</span> *    A,</div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno">  506</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno">  509</span>            <span class="keywordtype">int</span> *      ipiv,</div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span>            <span class="keywordtype">float</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno">  512</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno">  514</span>            <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span><span class="comment"></span> </div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span><span class="comment">     * Perform one of the matrix-matrix operations:</span></div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span><span class="comment">     * @f{align*}{</span></div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span><span class="comment">     * \mathrm{sub}(C) &amp;\dealcoloneq \alpha</span></div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno">  520</span><span class="comment">     * op(\mathrm{sub}(A))op(\mathrm{sub}(B))</span></div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno">  521</span><span class="comment">     *                            + \beta \mathrm{sub}(C), \\</span></div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span><span class="comment">     * \mathrm{sub}(C) &amp;\dealcoloneq \alpha</span></div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span><span class="comment">     * op(\mathrm{sub}(A))op(\mathrm{sub}(B))</span></div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span><span class="comment">     *                            + beta sub(C),</span></div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span><span class="comment">     * @f}</span></div>
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno">  526</span><span class="comment">     * where</span></div>
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno">  527</span><span class="comment">     * $\mathrm{sub}(C)$ denotes C(IC:IC+M-1,JC:JC+N-1),  and, $op(X)$ is one of</span></div>
+<div class="line"><a id="l00528" name="l00528"></a><span class="lineno">  528</span><span class="comment">     * $op(X) = X$ or $op(X) = X^T$.</span></div>
+<div class="line"><a id="l00529" name="l00529"></a><span class="lineno">  529</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00530" name="l00530"></a><span class="lineno">  530</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00531" name="l00531"></a><span class="lineno"><a class="line" href="namespacedftfe.html#afcd4617f3c829f0e97e950caf20324af">  531</a></span>    <a class="code hl_function" href="namespacedftfe.html#afcd4617f3c829f0e97e950caf20324af">pdgemm_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l00532" name="l00532"></a><span class="lineno">  532</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transb</a>,</div>
+<div class="line"><a id="l00533" name="l00533"></a><span class="lineno">  533</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l00534" name="l00534"></a><span class="lineno">  534</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l00535" name="l00535"></a><span class="lineno">  535</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l00536" name="l00536"></a><span class="lineno">  536</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00537" name="l00537"></a><span class="lineno">  537</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l00538" name="l00538"></a><span class="lineno">  538</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00539" name="l00539"></a><span class="lineno">  539</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00540" name="l00540"></a><span class="lineno">  540</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00541" name="l00541"></a><span class="lineno">  541</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00542" name="l00542"></a><span class="lineno">  542</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IB</a>,</div>
+<div class="line"><a id="l00543" name="l00543"></a><span class="lineno">  543</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JB</a>,</div>
+<div class="line"><a id="l00544" name="l00544"></a><span class="lineno">  544</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCB</a>,</div>
+<div class="line"><a id="l00545" name="l00545"></a><span class="lineno">  545</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00546" name="l00546"></a><span class="lineno">  546</span>            <span class="keywordtype">double</span> *      C,</div>
+<div class="line"><a id="l00547" name="l00547"></a><span class="lineno">  547</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l00548" name="l00548"></a><span class="lineno">  548</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l00549" name="l00549"></a><span class="lineno">  549</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l00550" name="l00550"></a><span class="lineno">  550</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00551" name="l00551"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a712e6c38908c491a443b52778df44966">  551</a></span>    <a class="code hl_function" href="namespacedftfe.html#a712e6c38908c491a443b52778df44966">psgemm_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l00552" name="l00552"></a><span class="lineno">  552</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transb</a>,</div>
+<div class="line"><a id="l00553" name="l00553"></a><span class="lineno">  553</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l00554" name="l00554"></a><span class="lineno">  554</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00555" name="l00555"></a><span class="lineno">  555</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l00556" name="l00556"></a><span class="lineno">  556</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00557" name="l00557"></a><span class="lineno">  557</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l00558" name="l00558"></a><span class="lineno">  558</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00559" name="l00559"></a><span class="lineno">  559</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00560" name="l00560"></a><span class="lineno">  560</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00561" name="l00561"></a><span class="lineno">  561</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00562" name="l00562"></a><span class="lineno">  562</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IB</a>,</div>
+<div class="line"><a id="l00563" name="l00563"></a><span class="lineno">  563</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JB</a>,</div>
+<div class="line"><a id="l00564" name="l00564"></a><span class="lineno">  564</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCB</a>,</div>
+<div class="line"><a id="l00565" name="l00565"></a><span class="lineno">  565</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00566" name="l00566"></a><span class="lineno">  566</span>            <span class="keywordtype">float</span> *      C,</div>
+<div class="line"><a id="l00567" name="l00567"></a><span class="lineno">  567</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l00568" name="l00568"></a><span class="lineno">  568</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l00569" name="l00569"></a><span class="lineno">  569</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l00570" name="l00570"></a><span class="lineno">  570</span> </div>
+<div class="line"><a id="l00571" name="l00571"></a><span class="lineno">  571</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00572" name="l00572"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ac983f66dcae225deff57ab9240317432">  572</a></span>    <a class="code hl_function" href="namespacedftfe.html#ac983f66dcae225deff57ab9240317432">pzgemm_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l00573" name="l00573"></a><span class="lineno">  573</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transb</a>,</div>
+<div class="line"><a id="l00574" name="l00574"></a><span class="lineno">  574</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 m,</div>
+<div class="line"><a id="l00575" name="l00575"></a><span class="lineno">  575</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 n,</div>
+<div class="line"><a id="l00576" name="l00576"></a><span class="lineno">  576</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l00577" name="l00577"></a><span class="lineno">  577</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00578" name="l00578"></a><span class="lineno">  578</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00579" name="l00579"></a><span class="lineno">  579</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00580" name="l00580"></a><span class="lineno">  580</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00581" name="l00581"></a><span class="lineno">  581</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00582" name="l00582"></a><span class="lineno">  582</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00583" name="l00583"></a><span class="lineno">  583</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IB</a>,</div>
+<div class="line"><a id="l00584" name="l00584"></a><span class="lineno">  584</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JB</a>,</div>
+<div class="line"><a id="l00585" name="l00585"></a><span class="lineno">  585</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCB</a>,</div>
+<div class="line"><a id="l00586" name="l00586"></a><span class="lineno">  586</span>            <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00587" name="l00587"></a><span class="lineno">  587</span>            std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00588" name="l00588"></a><span class="lineno">  588</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l00589" name="l00589"></a><span class="lineno">  589</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l00590" name="l00590"></a><span class="lineno">  590</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l00591" name="l00591"></a><span class="lineno">  591</span><span class="comment"></span> </div>
+<div class="line"><a id="l00592" name="l00592"></a><span class="lineno">  592</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00593" name="l00593"></a><span class="lineno">  593</span><span class="comment">     * Return the value of the one norm, or the Frobenius norm, or the infinity</span></div>
+<div class="line"><a id="l00594" name="l00594"></a><span class="lineno">  594</span><span class="comment">     * norm, or the element of largest absolute value of a distributed matrix</span></div>
+<div class="line"><a id="l00595" name="l00595"></a><span class="lineno">  595</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00596" name="l00596"></a><span class="lineno">  596</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00597" name="l00597"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a129935f715565db171f51520d37c82c4">  597</a></span>    <a class="code hl_function" href="namespacedftfe.html#a129935f715565db171f51520d37c82c4">pdlange_</a>(<span class="keywordtype">char</span> <span class="keyword">const</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>,</div>
+<div class="line"><a id="l00598" name="l00598"></a><span class="lineno">  598</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l00599" name="l00599"></a><span class="lineno">  599</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l00600" name="l00600"></a><span class="lineno">  600</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l00601" name="l00601"></a><span class="lineno">  601</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00602" name="l00602"></a><span class="lineno">  602</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00603" name="l00603"></a><span class="lineno">  603</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00604" name="l00604"></a><span class="lineno">  604</span>             <span class="keywordtype">double</span> *      work);</div>
+<div class="line"><a id="l00605" name="l00605"></a><span class="lineno">  605</span>    <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00606" name="l00606"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af4b521c6694c2682ef70694b20f8ec6d">  606</a></span>    <a class="code hl_function" href="namespacedftfe.html#af4b521c6694c2682ef70694b20f8ec6d">pslange_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>,</div>
+<div class="line"><a id="l00607" name="l00607"></a><span class="lineno">  607</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l00608" name="l00608"></a><span class="lineno">  608</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00609" name="l00609"></a><span class="lineno">  609</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l00610" name="l00610"></a><span class="lineno">  610</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00611" name="l00611"></a><span class="lineno">  611</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00612" name="l00612"></a><span class="lineno">  612</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00613" name="l00613"></a><span class="lineno">  613</span>             <span class="keywordtype">float</span> *      work);</div>
+<div class="line"><a id="l00614" name="l00614"></a><span class="lineno">  614</span><span class="comment"></span> </div>
+<div class="line"><a id="l00615" name="l00615"></a><span class="lineno">  615</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00616" name="l00616"></a><span class="lineno">  616</span><span class="comment">     * Compute the process coordinate which possesses the entry of a</span></div>
+<div class="line"><a id="l00617" name="l00617"></a><span class="lineno">  617</span><span class="comment">     * distributed matrix specified by a global index</span></div>
+<div class="line"><a id="l00618" name="l00618"></a><span class="lineno">  618</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00619" name="l00619"></a><span class="lineno">  619</span>    <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00620" name="l00620"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ac42ff14b5f31ba507af7c3c2480a3089">  620</a></span>    <a class="code hl_function" href="namespacedftfe.html#ac42ff14b5f31ba507af7c3c2480a3089">indxg2p_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">glob</a>,</div>
+<div class="line"><a id="l00621" name="l00621"></a><span class="lineno">  621</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nb</a>,</div>
+<div class="line"><a id="l00622" name="l00622"></a><span class="lineno">  622</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iproc</a>,</div>
+<div class="line"><a id="l00623" name="l00623"></a><span class="lineno">  623</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isproc</a>,</div>
+<div class="line"><a id="l00624" name="l00624"></a><span class="lineno">  624</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nprocs</a>);</div>
+<div class="line"><a id="l00625" name="l00625"></a><span class="lineno">  625</span><span class="comment"></span> </div>
+<div class="line"><a id="l00626" name="l00626"></a><span class="lineno">  626</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00627" name="l00627"></a><span class="lineno">  627</span><span class="comment">     * Compute all eigenvalues and, optionally, eigenvectors of a real symmetric</span></div>
+<div class="line"><a id="l00628" name="l00628"></a><span class="lineno">  628</span><span class="comment">     * matrix A by calling the recommended sequence of ScaLAPACK routines. In</span></div>
+<div class="line"><a id="l00629" name="l00629"></a><span class="lineno">  629</span><span class="comment">     * its present form, the routine assumes a homogeneous system and makes no</span></div>
+<div class="line"><a id="l00630" name="l00630"></a><span class="lineno">  630</span><span class="comment">     * checks for consistency of the eigenvalues or eigenvectors across the</span></div>
+<div class="line"><a id="l00631" name="l00631"></a><span class="lineno">  631</span><span class="comment">     * different processes. Because of this, it is possible that a heterogeneous</span></div>
+<div class="line"><a id="l00632" name="l00632"></a><span class="lineno">  632</span><span class="comment">     * system may return incorrect results without any error messages.</span></div>
+<div class="line"><a id="l00633" name="l00633"></a><span class="lineno">  633</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00634" name="l00634"></a><span class="lineno">  634</span><span class="comment">     * http://www.netlib.org/scalapack/explore-html/d0/d1a/pdsyev_8f.html</span></div>
+<div class="line"><a id="l00635" name="l00635"></a><span class="lineno">  635</span><span class="comment">     * https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lsyev.htm#lsyev</span></div>
+<div class="line"><a id="l00636" name="l00636"></a><span class="lineno">  636</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00637" name="l00637"></a><span class="lineno">  637</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00638" name="l00638"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aa7486105b406d173f93a86a6cf1eca74">  638</a></span>    <a class="code hl_function" href="namespacedftfe.html#aa7486105b406d173f93a86a6cf1eca74">pdsyev_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l00639" name="l00639"></a><span class="lineno">  639</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *uplo,</div>
+<div class="line"><a id="l00640" name="l00640"></a><span class="lineno">  640</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l00641" name="l00641"></a><span class="lineno">  641</span>            <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l00642" name="l00642"></a><span class="lineno">  642</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00643" name="l00643"></a><span class="lineno">  643</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00644" name="l00644"></a><span class="lineno">  644</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00645" name="l00645"></a><span class="lineno">  645</span>            <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l00646" name="l00646"></a><span class="lineno">  646</span>            <span class="keywordtype">double</span> *    z,</div>
+<div class="line"><a id="l00647" name="l00647"></a><span class="lineno">  647</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l00648" name="l00648"></a><span class="lineno">  648</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l00649" name="l00649"></a><span class="lineno">  649</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l00650" name="l00650"></a><span class="lineno">  650</span>            <span class="keywordtype">double</span> *    work,</div>
+<div class="line"><a id="l00651" name="l00651"></a><span class="lineno">  651</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00652" name="l00652"></a><span class="lineno">  652</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00653" name="l00653"></a><span class="lineno">  653</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00654" name="l00654"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aafa91b6b369496e0a7507d591ee82705">  654</a></span>    <a class="code hl_function" href="namespacedftfe.html#aafa91b6b369496e0a7507d591ee82705">pssyev_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l00655" name="l00655"></a><span class="lineno">  655</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *uplo,</div>
+<div class="line"><a id="l00656" name="l00656"></a><span class="lineno">  656</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l00657" name="l00657"></a><span class="lineno">  657</span>            <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l00658" name="l00658"></a><span class="lineno">  658</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00659" name="l00659"></a><span class="lineno">  659</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00660" name="l00660"></a><span class="lineno">  660</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00661" name="l00661"></a><span class="lineno">  661</span>            <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l00662" name="l00662"></a><span class="lineno">  662</span>            <span class="keywordtype">float</span> *     z,</div>
+<div class="line"><a id="l00663" name="l00663"></a><span class="lineno">  663</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l00664" name="l00664"></a><span class="lineno">  664</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l00665" name="l00665"></a><span class="lineno">  665</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l00666" name="l00666"></a><span class="lineno">  666</span>            <span class="keywordtype">float</span> *     work,</div>
+<div class="line"><a id="l00667" name="l00667"></a><span class="lineno">  667</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00668" name="l00668"></a><span class="lineno">  668</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00669" name="l00669"></a><span class="lineno">  669</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00670" name="l00670"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a4c528a0b8b8e334819754e69c8481299">  670</a></span>    <a class="code hl_function" href="namespacedftfe.html#a4c528a0b8b8e334819754e69c8481299">pzheev_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l00671" name="l00671"></a><span class="lineno">  671</span>            <span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l00672" name="l00672"></a><span class="lineno">  672</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *           m,</div>
+<div class="line"><a id="l00673" name="l00673"></a><span class="lineno">  673</span>            std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00674" name="l00674"></a><span class="lineno">  674</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00675" name="l00675"></a><span class="lineno">  675</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00676" name="l00676"></a><span class="lineno">  676</span>            <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00677" name="l00677"></a><span class="lineno">  677</span>            <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l00678" name="l00678"></a><span class="lineno">  678</span>            std::complex&lt;double&gt; *z,</div>
+<div class="line"><a id="l00679" name="l00679"></a><span class="lineno">  679</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l00680" name="l00680"></a><span class="lineno">  680</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l00681" name="l00681"></a><span class="lineno">  681</span>            <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l00682" name="l00682"></a><span class="lineno">  682</span>            std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l00683" name="l00683"></a><span class="lineno">  683</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00684" name="l00684"></a><span class="lineno">  684</span>            <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00685" name="l00685"></a><span class="lineno">  685</span><span class="comment"></span> </div>
+<div class="line"><a id="l00686" name="l00686"></a><span class="lineno">  686</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00687" name="l00687"></a><span class="lineno">  687</span><span class="comment">     * Copy all or a part of a distributed matrix A to another distributed</span></div>
+<div class="line"><a id="l00688" name="l00688"></a><span class="lineno">  688</span><span class="comment">     * matrix B. No communication is performed, pdlacpy performs a local copy</span></div>
+<div class="line"><a id="l00689" name="l00689"></a><span class="lineno">  689</span><span class="comment">     * $\mathrm{sub}(A) \dealcoloneq \mathrm{sub}(B)$, where $\mathrm{sub}(A)$</span></div>
+<div class="line"><a id="l00690" name="l00690"></a><span class="lineno">  690</span><span class="comment">     * denotes $A(ia:ia+m-1, ja:ja+n-1)$ and $\mathrm{sub}(B)$ denotes</span></div>
+<div class="line"><a id="l00691" name="l00691"></a><span class="lineno">  691</span><span class="comment">     * $B(ib:ib+m-1, jb:jb+n-1)$.</span></div>
+<div class="line"><a id="l00692" name="l00692"></a><span class="lineno">  692</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00693" name="l00693"></a><span class="lineno">  693</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00694" name="l00694"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af38708a1d214262c1cee343f229abb50">  694</a></span>    <a class="code hl_function" href="namespacedftfe.html#af38708a1d214262c1cee343f229abb50">pdlacpy_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l00695" name="l00695"></a><span class="lineno">  695</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l00696" name="l00696"></a><span class="lineno">  696</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l00697" name="l00697"></a><span class="lineno">  697</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l00698" name="l00698"></a><span class="lineno">  698</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00699" name="l00699"></a><span class="lineno">  699</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00700" name="l00700"></a><span class="lineno">  700</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00701" name="l00701"></a><span class="lineno">  701</span>             <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00702" name="l00702"></a><span class="lineno">  702</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l00703" name="l00703"></a><span class="lineno">  703</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l00704" name="l00704"></a><span class="lineno">  704</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>);</div>
+<div class="line"><a id="l00705" name="l00705"></a><span class="lineno">  705</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00706" name="l00706"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a341659efbe4ac80f340443830891e557">  706</a></span>    <a class="code hl_function" href="namespacedftfe.html#a341659efbe4ac80f340443830891e557">pslacpy_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * uplo,</div>
+<div class="line"><a id="l00707" name="l00707"></a><span class="lineno">  707</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l00708" name="l00708"></a><span class="lineno">  708</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00709" name="l00709"></a><span class="lineno">  709</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l00710" name="l00710"></a><span class="lineno">  710</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00711" name="l00711"></a><span class="lineno">  711</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00712" name="l00712"></a><span class="lineno">  712</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00713" name="l00713"></a><span class="lineno">  713</span>             <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00714" name="l00714"></a><span class="lineno">  714</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l00715" name="l00715"></a><span class="lineno">  715</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l00716" name="l00716"></a><span class="lineno">  716</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>);</div>
+<div class="line"><a id="l00717" name="l00717"></a><span class="lineno">  717</span><span class="comment"></span> </div>
+<div class="line"><a id="l00718" name="l00718"></a><span class="lineno">  718</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00719" name="l00719"></a><span class="lineno">  719</span><span class="comment">     * Copies the content of a general rectangular distributed matrix @p A to another distributed matrix @p B</span></div>
+<div class="line"><a id="l00720" name="l00720"></a><span class="lineno">  720</span><span class="comment">     * It is not required that the matrices A and B have the same process grid</span></div>
+<div class="line"><a id="l00721" name="l00721"></a><span class="lineno">  721</span><span class="comment">     * or block size, e.g. copying a matrix from a one-dimensional to a</span></div>
+<div class="line"><a id="l00722" name="l00722"></a><span class="lineno">  722</span><span class="comment">     * two-dimensional process grid</span></div>
+<div class="line"><a id="l00723" name="l00723"></a><span class="lineno">  723</span><span class="comment">     * @p ictxt is a context which is at least a union of all processes in</span></div>
+<div class="line"><a id="l00724" name="l00724"></a><span class="lineno">  724</span><span class="comment">     * context A and B</span></div>
+<div class="line"><a id="l00725" name="l00725"></a><span class="lineno">  725</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00726" name="l00726"></a><span class="lineno">  726</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00727" name="l00727"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ab6a7b32848fa87d641a74bac65272d2b">  727</a></span>    <a class="code hl_function" href="namespacedftfe.html#ab6a7b32848fa87d641a74bac65272d2b">pdgemr2d_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l00728" name="l00728"></a><span class="lineno">  728</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l00729" name="l00729"></a><span class="lineno">  729</span>              <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l00730" name="l00730"></a><span class="lineno">  730</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00731" name="l00731"></a><span class="lineno">  731</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00732" name="l00732"></a><span class="lineno">  732</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00733" name="l00733"></a><span class="lineno">  733</span>              <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00734" name="l00734"></a><span class="lineno">  734</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l00735" name="l00735"></a><span class="lineno">  735</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l00736" name="l00736"></a><span class="lineno">  736</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l00737" name="l00737"></a><span class="lineno">  737</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>);</div>
+<div class="line"><a id="l00738" name="l00738"></a><span class="lineno">  738</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00739" name="l00739"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a0f575fdd814ce60d6c1b281159982ff6">  739</a></span>    <a class="code hl_function" href="namespacedftfe.html#a0f575fdd814ce60d6c1b281159982ff6">psgemr2d_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l00740" name="l00740"></a><span class="lineno">  740</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00741" name="l00741"></a><span class="lineno">  741</span>              <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l00742" name="l00742"></a><span class="lineno">  742</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00743" name="l00743"></a><span class="lineno">  743</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00744" name="l00744"></a><span class="lineno">  744</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00745" name="l00745"></a><span class="lineno">  745</span>              <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00746" name="l00746"></a><span class="lineno">  746</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l00747" name="l00747"></a><span class="lineno">  747</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l00748" name="l00748"></a><span class="lineno">  748</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l00749" name="l00749"></a><span class="lineno">  749</span>              <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>);</div>
+<div class="line"><a id="l00750" name="l00750"></a><span class="lineno">  750</span><span class="comment"></span> </div>
+<div class="line"><a id="l00751" name="l00751"></a><span class="lineno">  751</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00752" name="l00752"></a><span class="lineno">  752</span><span class="comment">     * helper routines determining machine precision</span></div>
+<div class="line"><a id="l00753" name="l00753"></a><span class="lineno">  753</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00754" name="l00754"></a><span class="lineno">  754</span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00755" name="l00755"></a><span class="lineno"><a class="line" href="namespacedftfe.html#abe6d16eb94b0fae6f7a1d1451c14fc92">  755</a></span>    <a class="code hl_function" href="namespacedftfe.html#abe6d16eb94b0fae6f7a1d1451c14fc92">pdlamch_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>, <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cmach</a>);</div>
+<div class="line"><a id="l00756" name="l00756"></a><span class="lineno">  756</span>    <span class="keywordtype">float</span></div>
+<div class="line"><a id="l00757" name="l00757"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a7c61818e9eb2bdbcfb0d8ebdb1945c12">  757</a></span>    <a class="code hl_function" href="namespacedftfe.html#a7c61818e9eb2bdbcfb0d8ebdb1945c12">pslamch_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>, <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cmach</a>);</div>
+<div class="line"><a id="l00758" name="l00758"></a><span class="lineno">  758</span> </div>
+<div class="line"><a id="l00759" name="l00759"></a><span class="lineno">  759</span><span class="comment"></span> </div>
+<div class="line"><a id="l00760" name="l00760"></a><span class="lineno">  760</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00761" name="l00761"></a><span class="lineno">  761</span><span class="comment">     *  psyevx computes selected eigenvalues and, optionally, eigenvectors</span></div>
+<div class="line"><a id="l00762" name="l00762"></a><span class="lineno">  762</span><span class="comment">     *  of a real symmetric matrix A. Eigenvalues/vectors can be selected by</span></div>
+<div class="line"><a id="l00763" name="l00763"></a><span class="lineno">  763</span><span class="comment">     *  specifying a range of values or a range of indices for the desired</span></div>
+<div class="line"><a id="l00764" name="l00764"></a><span class="lineno">  764</span><span class="comment">     *  eigenvalues.</span></div>
+<div class="line"><a id="l00765" name="l00765"></a><span class="lineno">  765</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00766" name="l00766"></a><span class="lineno">  766</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00767" name="l00767"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a10d901b8632df151002719691be7cc6c">  767</a></span>    <a class="code hl_function" href="namespacedftfe.html#a10d901b8632df151002719691be7cc6c">pdsyevx_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l00768" name="l00768"></a><span class="lineno">  768</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l00769" name="l00769"></a><span class="lineno">  769</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l00770" name="l00770"></a><span class="lineno">  770</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l00771" name="l00771"></a><span class="lineno">  771</span>             <span class="keywordtype">double</span> *      A,</div>
+<div class="line"><a id="l00772" name="l00772"></a><span class="lineno">  772</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00773" name="l00773"></a><span class="lineno">  773</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00774" name="l00774"></a><span class="lineno">  774</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00775" name="l00775"></a><span class="lineno">  775</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l00776" name="l00776"></a><span class="lineno">  776</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l00777" name="l00777"></a><span class="lineno">  777</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">il</a>,</div>
+<div class="line"><a id="l00778" name="l00778"></a><span class="lineno">  778</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l00779" name="l00779"></a><span class="lineno">  779</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">abstol</a>,</div>
+<div class="line"><a id="l00780" name="l00780"></a><span class="lineno">  780</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l00781" name="l00781"></a><span class="lineno">  781</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l00782" name="l00782"></a><span class="lineno">  782</span>             <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l00783" name="l00783"></a><span class="lineno">  783</span>             <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orfac</a>,</div>
+<div class="line"><a id="l00784" name="l00784"></a><span class="lineno">  784</span>             <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l00785" name="l00785"></a><span class="lineno">  785</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l00786" name="l00786"></a><span class="lineno">  786</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l00787" name="l00787"></a><span class="lineno">  787</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l00788" name="l00788"></a><span class="lineno">  788</span>             <span class="keywordtype">double</span> *      work,</div>
+<div class="line"><a id="l00789" name="l00789"></a><span class="lineno">  789</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00790" name="l00790"></a><span class="lineno">  790</span>             <span class="keywordtype">int</span> *         iwork,</div>
+<div class="line"><a id="l00791" name="l00791"></a><span class="lineno">  791</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l00792" name="l00792"></a><span class="lineno">  792</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifail</a>,</div>
+<div class="line"><a id="l00793" name="l00793"></a><span class="lineno">  793</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iclustr</a>,</div>
+<div class="line"><a id="l00794" name="l00794"></a><span class="lineno">  794</span>             <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gap</a>,</div>
+<div class="line"><a id="l00795" name="l00795"></a><span class="lineno">  795</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00796" name="l00796"></a><span class="lineno">  796</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00797" name="l00797"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af7898cfd26024e906c28470ee08d0bd2">  797</a></span>    <a class="code hl_function" href="namespacedftfe.html#af7898cfd26024e906c28470ee08d0bd2">pssyevx_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l00798" name="l00798"></a><span class="lineno">  798</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l00799" name="l00799"></a><span class="lineno">  799</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> * uplo,</div>
+<div class="line"><a id="l00800" name="l00800"></a><span class="lineno">  800</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00801" name="l00801"></a><span class="lineno">  801</span>             <span class="keywordtype">float</span> *      A,</div>
+<div class="line"><a id="l00802" name="l00802"></a><span class="lineno">  802</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00803" name="l00803"></a><span class="lineno">  803</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00804" name="l00804"></a><span class="lineno">  804</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00805" name="l00805"></a><span class="lineno">  805</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l00806" name="l00806"></a><span class="lineno">  806</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l00807" name="l00807"></a><span class="lineno">  807</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">il</a>,</div>
+<div class="line"><a id="l00808" name="l00808"></a><span class="lineno">  808</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l00809" name="l00809"></a><span class="lineno">  809</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">abstol</a>,</div>
+<div class="line"><a id="l00810" name="l00810"></a><span class="lineno">  810</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l00811" name="l00811"></a><span class="lineno">  811</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l00812" name="l00812"></a><span class="lineno">  812</span>             <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l00813" name="l00813"></a><span class="lineno">  813</span>             <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orfac</a>,</div>
+<div class="line"><a id="l00814" name="l00814"></a><span class="lineno">  814</span>             <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l00815" name="l00815"></a><span class="lineno">  815</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l00816" name="l00816"></a><span class="lineno">  816</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l00817" name="l00817"></a><span class="lineno">  817</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l00818" name="l00818"></a><span class="lineno">  818</span>             <span class="keywordtype">float</span> *      work,</div>
+<div class="line"><a id="l00819" name="l00819"></a><span class="lineno">  819</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00820" name="l00820"></a><span class="lineno">  820</span>             <span class="keywordtype">int</span> *        iwork,</div>
+<div class="line"><a id="l00821" name="l00821"></a><span class="lineno">  821</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l00822" name="l00822"></a><span class="lineno">  822</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifail</a>,</div>
+<div class="line"><a id="l00823" name="l00823"></a><span class="lineno">  823</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iclustr</a>,</div>
+<div class="line"><a id="l00824" name="l00824"></a><span class="lineno">  824</span>             <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gap</a>,</div>
+<div class="line"><a id="l00825" name="l00825"></a><span class="lineno">  825</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00826" name="l00826"></a><span class="lineno">  826</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00827" name="l00827"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a53980a0e19402e09d15af41be52cd979">  827</a></span>    <a class="code hl_function" href="namespacedftfe.html#a53980a0e19402e09d15af41be52cd979">pzheevx_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l00828" name="l00828"></a><span class="lineno">  828</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l00829" name="l00829"></a><span class="lineno">  829</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l00830" name="l00830"></a><span class="lineno">  830</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           n,</div>
+<div class="line"><a id="l00831" name="l00831"></a><span class="lineno">  831</span>             std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00832" name="l00832"></a><span class="lineno">  832</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00833" name="l00833"></a><span class="lineno">  833</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00834" name="l00834"></a><span class="lineno">  834</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00835" name="l00835"></a><span class="lineno">  835</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l00836" name="l00836"></a><span class="lineno">  836</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l00837" name="l00837"></a><span class="lineno">  837</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">il</a>,</div>
+<div class="line"><a id="l00838" name="l00838"></a><span class="lineno">  838</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l00839" name="l00839"></a><span class="lineno">  839</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">abstol</a>,</div>
+<div class="line"><a id="l00840" name="l00840"></a><span class="lineno">  840</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           m,</div>
+<div class="line"><a id="l00841" name="l00841"></a><span class="lineno">  841</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l00842" name="l00842"></a><span class="lineno">  842</span>             <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l00843" name="l00843"></a><span class="lineno">  843</span>             <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orfac</a>,</div>
+<div class="line"><a id="l00844" name="l00844"></a><span class="lineno">  844</span>             std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l00845" name="l00845"></a><span class="lineno">  845</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l00846" name="l00846"></a><span class="lineno">  846</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l00847" name="l00847"></a><span class="lineno">  847</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l00848" name="l00848"></a><span class="lineno">  848</span>             std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l00849" name="l00849"></a><span class="lineno">  849</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00850" name="l00850"></a><span class="lineno">  850</span>             <span class="keywordtype">int</span> *                 iwork,</div>
+<div class="line"><a id="l00851" name="l00851"></a><span class="lineno">  851</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l00852" name="l00852"></a><span class="lineno">  852</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifail</a>,</div>
+<div class="line"><a id="l00853" name="l00853"></a><span class="lineno">  853</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iclustr</a>,</div>
+<div class="line"><a id="l00854" name="l00854"></a><span class="lineno">  854</span>             <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gap</a>,</div>
+<div class="line"><a id="l00855" name="l00855"></a><span class="lineno">  855</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00856" name="l00856"></a><span class="lineno">  856</span> </div>
+<div class="line"><a id="l00857" name="l00857"></a><span class="lineno">  857</span>    <span class="comment">/*</span></div>
+<div class="line"><a id="l00858" name="l00858"></a><span class="lineno">  858</span><span class="comment">     * PDGESVD computes the singular value decomposition (SVD) of an</span></div>
+<div class="line"><a id="l00859" name="l00859"></a><span class="lineno">  859</span><span class="comment">     * M-by-N matrix A, optionally computing the left and/or right</span></div>
+<div class="line"><a id="l00860" name="l00860"></a><span class="lineno">  860</span><span class="comment">     * singular vectors</span></div>
+<div class="line"><a id="l00861" name="l00861"></a><span class="lineno">  861</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00862" name="l00862"></a><span class="lineno">  862</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00863" name="l00863"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a3828b64eb1e8fb649d3c25da1614e384">  863</a></span>    <a class="code hl_function" href="namespacedftfe.html#a3828b64eb1e8fb649d3c25da1614e384">pdgesvd_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobu</a>,</div>
+<div class="line"><a id="l00864" name="l00864"></a><span class="lineno">  864</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobvt</a>,</div>
+<div class="line"><a id="l00865" name="l00865"></a><span class="lineno">  865</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l00866" name="l00866"></a><span class="lineno">  866</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l00867" name="l00867"></a><span class="lineno">  867</span>             <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l00868" name="l00868"></a><span class="lineno">  868</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00869" name="l00869"></a><span class="lineno">  869</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00870" name="l00870"></a><span class="lineno">  870</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00871" name="l00871"></a><span class="lineno">  871</span>             <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">S</a>,</div>
+<div class="line"><a id="l00872" name="l00872"></a><span class="lineno">  872</span>             <span class="keywordtype">double</span> *    U,</div>
+<div class="line"><a id="l00873" name="l00873"></a><span class="lineno">  873</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l00874" name="l00874"></a><span class="lineno">  874</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ju</a>,</div>
+<div class="line"><a id="l00875" name="l00875"></a><span class="lineno">  875</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descu</a>,</div>
+<div class="line"><a id="l00876" name="l00876"></a><span class="lineno">  876</span>             <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VT</a>,</div>
+<div class="line"><a id="l00877" name="l00877"></a><span class="lineno">  877</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ivt</a>,</div>
+<div class="line"><a id="l00878" name="l00878"></a><span class="lineno">  878</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jvt</a>,</div>
+<div class="line"><a id="l00879" name="l00879"></a><span class="lineno">  879</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descvt</a>,</div>
+<div class="line"><a id="l00880" name="l00880"></a><span class="lineno">  880</span>             <span class="keywordtype">double</span> *    work,</div>
+<div class="line"><a id="l00881" name="l00881"></a><span class="lineno">  881</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00882" name="l00882"></a><span class="lineno">  882</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00883" name="l00883"></a><span class="lineno">  883</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00884" name="l00884"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a0e761ff7b7e2af56709a3810a9328c30">  884</a></span>    <a class="code hl_function" href="namespacedftfe.html#a0e761ff7b7e2af56709a3810a9328c30">psgesvd_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobu</a>,</div>
+<div class="line"><a id="l00885" name="l00885"></a><span class="lineno">  885</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobvt</a>,</div>
+<div class="line"><a id="l00886" name="l00886"></a><span class="lineno">  886</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l00887" name="l00887"></a><span class="lineno">  887</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l00888" name="l00888"></a><span class="lineno">  888</span>             <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l00889" name="l00889"></a><span class="lineno">  889</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00890" name="l00890"></a><span class="lineno">  890</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00891" name="l00891"></a><span class="lineno">  891</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00892" name="l00892"></a><span class="lineno">  892</span>             <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">S</a>,</div>
+<div class="line"><a id="l00893" name="l00893"></a><span class="lineno">  893</span>             <span class="keywordtype">float</span> *     U,</div>
+<div class="line"><a id="l00894" name="l00894"></a><span class="lineno">  894</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l00895" name="l00895"></a><span class="lineno">  895</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ju</a>,</div>
+<div class="line"><a id="l00896" name="l00896"></a><span class="lineno">  896</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descu</a>,</div>
+<div class="line"><a id="l00897" name="l00897"></a><span class="lineno">  897</span>             <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VT</a>,</div>
+<div class="line"><a id="l00898" name="l00898"></a><span class="lineno">  898</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ivt</a>,</div>
+<div class="line"><a id="l00899" name="l00899"></a><span class="lineno">  899</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jvt</a>,</div>
+<div class="line"><a id="l00900" name="l00900"></a><span class="lineno">  900</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descvt</a>,</div>
+<div class="line"><a id="l00901" name="l00901"></a><span class="lineno">  901</span>             <span class="keywordtype">float</span> *     work,</div>
+<div class="line"><a id="l00902" name="l00902"></a><span class="lineno">  902</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00903" name="l00903"></a><span class="lineno">  903</span>             <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00904" name="l00904"></a><span class="lineno">  904</span> </div>
+<div class="line"><a id="l00905" name="l00905"></a><span class="lineno">  905</span>    <span class="comment">/*</span></div>
+<div class="line"><a id="l00906" name="l00906"></a><span class="lineno">  906</span><span class="comment">     * P_GELS solves overdetermined or underdetermined real linear</span></div>
+<div class="line"><a id="l00907" name="l00907"></a><span class="lineno">  907</span><span class="comment">     * systems involving an M-by-N matrix A, or its transpose,</span></div>
+<div class="line"><a id="l00908" name="l00908"></a><span class="lineno">  908</span><span class="comment">     * using a QR or LQ factorization of A.  It is assumed that A has full rank.</span></div>
+<div class="line"><a id="l00909" name="l00909"></a><span class="lineno">  909</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00910" name="l00910"></a><span class="lineno">  910</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00911" name="l00911"></a><span class="lineno"><a class="line" href="namespacedftfe.html#adaa498bcbb07c15a2d5be67a678b63a0">  911</a></span>    <a class="code hl_function" href="namespacedftfe.html#adaa498bcbb07c15a2d5be67a678b63a0">pdgels_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">trans</a>,</div>
+<div class="line"><a id="l00912" name="l00912"></a><span class="lineno">  912</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l00913" name="l00913"></a><span class="lineno">  913</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l00914" name="l00914"></a><span class="lineno">  914</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>,</div>
+<div class="line"><a id="l00915" name="l00915"></a><span class="lineno">  915</span>            <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l00916" name="l00916"></a><span class="lineno">  916</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00917" name="l00917"></a><span class="lineno">  917</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00918" name="l00918"></a><span class="lineno">  918</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00919" name="l00919"></a><span class="lineno">  919</span>            <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00920" name="l00920"></a><span class="lineno">  920</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l00921" name="l00921"></a><span class="lineno">  921</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l00922" name="l00922"></a><span class="lineno">  922</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l00923" name="l00923"></a><span class="lineno">  923</span>            <span class="keywordtype">double</span> *    work,</div>
+<div class="line"><a id="l00924" name="l00924"></a><span class="lineno">  924</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00925" name="l00925"></a><span class="lineno">  925</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00926" name="l00926"></a><span class="lineno">  926</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00927" name="l00927"></a><span class="lineno"><a class="line" href="namespacedftfe.html#afd819e4e2c97e5a87871f0b3ef4fbf31">  927</a></span>    <a class="code hl_function" href="namespacedftfe.html#afd819e4e2c97e5a87871f0b3ef4fbf31">psgels_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">trans</a>,</div>
+<div class="line"><a id="l00928" name="l00928"></a><span class="lineno">  928</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l00929" name="l00929"></a><span class="lineno">  929</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l00930" name="l00930"></a><span class="lineno">  930</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>,</div>
+<div class="line"><a id="l00931" name="l00931"></a><span class="lineno">  931</span>            <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l00932" name="l00932"></a><span class="lineno">  932</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l00933" name="l00933"></a><span class="lineno">  933</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l00934" name="l00934"></a><span class="lineno">  934</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l00935" name="l00935"></a><span class="lineno">  935</span>            <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00936" name="l00936"></a><span class="lineno">  936</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l00937" name="l00937"></a><span class="lineno">  937</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l00938" name="l00938"></a><span class="lineno">  938</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l00939" name="l00939"></a><span class="lineno">  939</span>            <span class="keywordtype">float</span> *     work,</div>
+<div class="line"><a id="l00940" name="l00940"></a><span class="lineno">  940</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l00941" name="l00941"></a><span class="lineno">  941</span>            <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l00942" name="l00942"></a><span class="lineno">  942</span> </div>
+<div class="line"><a id="l00943" name="l00943"></a><span class="lineno">  943</span>    <span class="comment">/*</span></div>
+<div class="line"><a id="l00944" name="l00944"></a><span class="lineno">  944</span><span class="comment">     * Perform matrix sum:</span></div>
+<div class="line"><a id="l00945" name="l00945"></a><span class="lineno">  945</span><span class="comment">     * @f{equation*}</span></div>
+<div class="line"><a id="l00946" name="l00946"></a><span class="lineno">  946</span><span class="comment">     * C \dealcoloneq \beta C + \alpha op(A),</span></div>
+<div class="line"><a id="l00947" name="l00947"></a><span class="lineno">  947</span><span class="comment">     * @f</span></div>
+<div class="line"><a id="l00948" name="l00948"></a><span class="lineno">  948</span><span class="comment">     * where $op(A)$ denotes either $op(A) = A$ or $op(A)=A^T$.</span></div>
+<div class="line"><a id="l00949" name="l00949"></a><span class="lineno">  949</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00950" name="l00950"></a><span class="lineno">  950</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00951" name="l00951"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a221815568916358c46a411f2eaf8a622">  951</a></span>    <a class="code hl_function" href="namespacedftfe.html#a221815568916358c46a411f2eaf8a622">pdgeadd_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l00952" name="l00952"></a><span class="lineno">  952</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l00953" name="l00953"></a><span class="lineno">  953</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l00954" name="l00954"></a><span class="lineno">  954</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00955" name="l00955"></a><span class="lineno">  955</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l00956" name="l00956"></a><span class="lineno">  956</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00957" name="l00957"></a><span class="lineno">  957</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00958" name="l00958"></a><span class="lineno">  958</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00959" name="l00959"></a><span class="lineno">  959</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00960" name="l00960"></a><span class="lineno">  960</span>             <span class="keywordtype">double</span> *      C,</div>
+<div class="line"><a id="l00961" name="l00961"></a><span class="lineno">  961</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l00962" name="l00962"></a><span class="lineno">  962</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l00963" name="l00963"></a><span class="lineno">  963</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l00964" name="l00964"></a><span class="lineno">  964</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00965" name="l00965"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a233629b7a5e4d911de61898d349c6832">  965</a></span>    <a class="code hl_function" href="namespacedftfe.html#a233629b7a5e4d911de61898d349c6832">psgeadd_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l00966" name="l00966"></a><span class="lineno">  966</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l00967" name="l00967"></a><span class="lineno">  967</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l00968" name="l00968"></a><span class="lineno">  968</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00969" name="l00969"></a><span class="lineno">  969</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l00970" name="l00970"></a><span class="lineno">  970</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00971" name="l00971"></a><span class="lineno">  971</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00972" name="l00972"></a><span class="lineno">  972</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00973" name="l00973"></a><span class="lineno">  973</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00974" name="l00974"></a><span class="lineno">  974</span>             <span class="keywordtype">float</span> *      C,</div>
+<div class="line"><a id="l00975" name="l00975"></a><span class="lineno">  975</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l00976" name="l00976"></a><span class="lineno">  976</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l00977" name="l00977"></a><span class="lineno">  977</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l00978" name="l00978"></a><span class="lineno">  978</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00979" name="l00979"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aaf96e3cb8da123837a2377856357f67e">  979</a></span>    <a class="code hl_function" href="namespacedftfe.html#aaf96e3cb8da123837a2377856357f67e">pzgeadd_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l00980" name="l00980"></a><span class="lineno">  980</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *                 m,</div>
+<div class="line"><a id="l00981" name="l00981"></a><span class="lineno">  981</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *                 n,</div>
+<div class="line"><a id="l00982" name="l00982"></a><span class="lineno">  982</span>             <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l00983" name="l00983"></a><span class="lineno">  983</span>             <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l00984" name="l00984"></a><span class="lineno">  984</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l00985" name="l00985"></a><span class="lineno">  985</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l00986" name="l00986"></a><span class="lineno">  986</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l00987" name="l00987"></a><span class="lineno">  987</span>             <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l00988" name="l00988"></a><span class="lineno">  988</span>             std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l00989" name="l00989"></a><span class="lineno">  989</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l00990" name="l00990"></a><span class="lineno">  990</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l00991" name="l00991"></a><span class="lineno">  991</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l00992" name="l00992"></a><span class="lineno">  992</span><span class="comment"></span> </div>
+<div class="line"><a id="l00993" name="l00993"></a><span class="lineno">  993</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00994" name="l00994"></a><span class="lineno">  994</span><span class="comment">     * Routine to transpose a matrix:</span></div>
+<div class="line"><a id="l00995" name="l00995"></a><span class="lineno">  995</span><span class="comment">     * C = beta C + alpha A^T</span></div>
+<div class="line"><a id="l00996" name="l00996"></a><span class="lineno">  996</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00997" name="l00997"></a><span class="lineno">  997</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00998" name="l00998"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a03f4d6b17504d2d3a551f5d24ecc7f42">  998</a></span>    <a class="code hl_function" href="namespacedftfe.html#a03f4d6b17504d2d3a551f5d24ecc7f42">pdtran_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l00999" name="l00999"></a><span class="lineno">  999</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l01000" name="l01000"></a><span class="lineno"> 1000</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l01001" name="l01001"></a><span class="lineno"> 1001</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l01002" name="l01002"></a><span class="lineno"> 1002</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01003" name="l01003"></a><span class="lineno"> 1003</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01004" name="l01004"></a><span class="lineno"> 1004</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01005" name="l01005"></a><span class="lineno"> 1005</span>            <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l01006" name="l01006"></a><span class="lineno"> 1006</span>            <span class="keywordtype">double</span> *      C,</div>
+<div class="line"><a id="l01007" name="l01007"></a><span class="lineno"> 1007</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l01008" name="l01008"></a><span class="lineno"> 1008</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l01009" name="l01009"></a><span class="lineno"> 1009</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l01010" name="l01010"></a><span class="lineno"> 1010</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01011" name="l01011"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af852f56eb67805d3bda3a2eef708c5bf"> 1011</a></span>    <a class="code hl_function" href="namespacedftfe.html#af852f56eb67805d3bda3a2eef708c5bf">pstran_</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l01012" name="l01012"></a><span class="lineno"> 1012</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l01013" name="l01013"></a><span class="lineno"> 1013</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l01014" name="l01014"></a><span class="lineno"> 1014</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l01015" name="l01015"></a><span class="lineno"> 1015</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01016" name="l01016"></a><span class="lineno"> 1016</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01017" name="l01017"></a><span class="lineno"> 1017</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01018" name="l01018"></a><span class="lineno"> 1018</span>            <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l01019" name="l01019"></a><span class="lineno"> 1019</span>            <span class="keywordtype">float</span> *      C,</div>
+<div class="line"><a id="l01020" name="l01020"></a><span class="lineno"> 1020</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l01021" name="l01021"></a><span class="lineno"> 1021</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l01022" name="l01022"></a><span class="lineno"> 1022</span>            <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l01023" name="l01023"></a><span class="lineno"> 1023</span><span class="comment"></span> </div>
+<div class="line"><a id="l01024" name="l01024"></a><span class="lineno"> 1024</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l01025" name="l01025"></a><span class="lineno"> 1025</span><span class="comment">     *  psyevr computes selected eigenvalues and, optionally, eigenvectors</span></div>
+<div class="line"><a id="l01026" name="l01026"></a><span class="lineno"> 1026</span><span class="comment">     *  of a real symmetric matrix A using a parallel implementation of the MRR</span></div>
+<div class="line"><a id="l01027" name="l01027"></a><span class="lineno"> 1027</span><span class="comment">     * algorithm. Eigenvalues/vectors can be selected by specifying a range of</span></div>
+<div class="line"><a id="l01028" name="l01028"></a><span class="lineno"> 1028</span><span class="comment">     * values or a range of indices for the desired eigenvalues.</span></div>
+<div class="line"><a id="l01029" name="l01029"></a><span class="lineno"> 1029</span><span class="comment">     */</span></div>
+<div class="line"><a id="l01030" name="l01030"></a><span class="lineno"> 1030</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01031" name="l01031"></a><span class="lineno"><a class="line" href="namespacedftfe.html#abe69a61918297c8a21e31f773208c864"> 1031</a></span>    <a class="code hl_function" href="namespacedftfe.html#abe69a61918297c8a21e31f773208c864">pdsyevr_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l01032" name="l01032"></a><span class="lineno"> 1032</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l01033" name="l01033"></a><span class="lineno"> 1033</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l01034" name="l01034"></a><span class="lineno"> 1034</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l01035" name="l01035"></a><span class="lineno"> 1035</span>             <span class="keywordtype">double</span> *      A,</div>
+<div class="line"><a id="l01036" name="l01036"></a><span class="lineno"> 1036</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01037" name="l01037"></a><span class="lineno"> 1037</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01038" name="l01038"></a><span class="lineno"> 1038</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01039" name="l01039"></a><span class="lineno"> 1039</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l01040" name="l01040"></a><span class="lineno"> 1040</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l01041" name="l01041"></a><span class="lineno"> 1041</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IL</a>,</div>
+<div class="line"><a id="l01042" name="l01042"></a><span class="lineno"> 1042</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IU</a>,</div>
+<div class="line"><a id="l01043" name="l01043"></a><span class="lineno"> 1043</span>             <span class="keywordtype">int</span> *         m,</div>
+<div class="line"><a id="l01044" name="l01044"></a><span class="lineno"> 1044</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l01045" name="l01045"></a><span class="lineno"> 1045</span>             <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l01046" name="l01046"></a><span class="lineno"> 1046</span>             <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l01047" name="l01047"></a><span class="lineno"> 1047</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IZ</a>,</div>
+<div class="line"><a id="l01048" name="l01048"></a><span class="lineno"> 1048</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JZ</a>,</div>
+<div class="line"><a id="l01049" name="l01049"></a><span class="lineno"> 1049</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCZ</a>,</div>
+<div class="line"><a id="l01050" name="l01050"></a><span class="lineno"> 1050</span>             <span class="keywordtype">double</span> *      work,</div>
+<div class="line"><a id="l01051" name="l01051"></a><span class="lineno"> 1051</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l01052" name="l01052"></a><span class="lineno"> 1052</span>             <span class="keywordtype">int</span> *         iwork,</div>
+<div class="line"><a id="l01053" name="l01053"></a><span class="lineno"> 1053</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l01054" name="l01054"></a><span class="lineno"> 1054</span>             <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01055" name="l01055"></a><span class="lineno"> 1055</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01056" name="l01056"></a><span class="lineno"><a class="line" href="namespacedftfe.html#accde1d8ea16247a5878e9e56e1fa3ad0"> 1056</a></span>    <a class="code hl_function" href="namespacedftfe.html#accde1d8ea16247a5878e9e56e1fa3ad0">pssyevr_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l01057" name="l01057"></a><span class="lineno"> 1057</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l01058" name="l01058"></a><span class="lineno"> 1058</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> * uplo,</div>
+<div class="line"><a id="l01059" name="l01059"></a><span class="lineno"> 1059</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l01060" name="l01060"></a><span class="lineno"> 1060</span>             <span class="keywordtype">float</span> *      A,</div>
+<div class="line"><a id="l01061" name="l01061"></a><span class="lineno"> 1061</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01062" name="l01062"></a><span class="lineno"> 1062</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01063" name="l01063"></a><span class="lineno"> 1063</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01064" name="l01064"></a><span class="lineno"> 1064</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l01065" name="l01065"></a><span class="lineno"> 1065</span>             <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l01066" name="l01066"></a><span class="lineno"> 1066</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IL</a>,</div>
+<div class="line"><a id="l01067" name="l01067"></a><span class="lineno"> 1067</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IU</a>,</div>
+<div class="line"><a id="l01068" name="l01068"></a><span class="lineno"> 1068</span>             <span class="keywordtype">int</span> *        m,</div>
+<div class="line"><a id="l01069" name="l01069"></a><span class="lineno"> 1069</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l01070" name="l01070"></a><span class="lineno"> 1070</span>             <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l01071" name="l01071"></a><span class="lineno"> 1071</span>             <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l01072" name="l01072"></a><span class="lineno"> 1072</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IZ</a>,</div>
+<div class="line"><a id="l01073" name="l01073"></a><span class="lineno"> 1073</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JZ</a>,</div>
+<div class="line"><a id="l01074" name="l01074"></a><span class="lineno"> 1074</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCZ</a>,</div>
+<div class="line"><a id="l01075" name="l01075"></a><span class="lineno"> 1075</span>             <span class="keywordtype">float</span> *      work,</div>
+<div class="line"><a id="l01076" name="l01076"></a><span class="lineno"> 1076</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l01077" name="l01077"></a><span class="lineno"> 1077</span>             <span class="keywordtype">int</span> *        iwork,</div>
+<div class="line"><a id="l01078" name="l01078"></a><span class="lineno"> 1078</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l01079" name="l01079"></a><span class="lineno"> 1079</span>             <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01080" name="l01080"></a><span class="lineno"> 1080</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l01081" name="l01081"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ae0e0243bcf842451ed42faba81fb2c4a"> 1081</a></span>    <a class="code hl_function" href="namespacedftfe.html#ae0e0243bcf842451ed42faba81fb2c4a">pzheevr_</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l01082" name="l01082"></a><span class="lineno"> 1082</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l01083" name="l01083"></a><span class="lineno"> 1083</span>             <span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l01084" name="l01084"></a><span class="lineno"> 1084</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           n,</div>
+<div class="line"><a id="l01085" name="l01085"></a><span class="lineno"> 1085</span>             std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l01086" name="l01086"></a><span class="lineno"> 1086</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01087" name="l01087"></a><span class="lineno"> 1087</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01088" name="l01088"></a><span class="lineno"> 1088</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01089" name="l01089"></a><span class="lineno"> 1089</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l01090" name="l01090"></a><span class="lineno"> 1090</span>             <span class="keyword">const</span> <span class="keywordtype">double</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l01091" name="l01091"></a><span class="lineno"> 1091</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IL</a>,</div>
+<div class="line"><a id="l01092" name="l01092"></a><span class="lineno"> 1092</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IU</a>,</div>
+<div class="line"><a id="l01093" name="l01093"></a><span class="lineno"> 1093</span>             <span class="keywordtype">int</span> *                 m,</div>
+<div class="line"><a id="l01094" name="l01094"></a><span class="lineno"> 1094</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l01095" name="l01095"></a><span class="lineno"> 1095</span>             <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l01096" name="l01096"></a><span class="lineno"> 1096</span>             std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l01097" name="l01097"></a><span class="lineno"> 1097</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IZ</a>,</div>
+<div class="line"><a id="l01098" name="l01098"></a><span class="lineno"> 1098</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JZ</a>,</div>
+<div class="line"><a id="l01099" name="l01099"></a><span class="lineno"> 1099</span>             <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCZ</a>,</div>
+<div class="line"><a id="l01100" name="l01100"></a><span class="lineno"> 1100</span>             std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l01101" name="l01101"></a><span class="lineno"> 1101</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l01102" name="l01102"></a><span class="lineno"> 1102</span>             <span class="keywordtype">int</span> *                 iwork,</div>
+<div class="line"><a id="l01103" name="l01103"></a><span class="lineno"> 1103</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l01104" name="l01104"></a><span class="lineno"> 1104</span>             <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01105" name="l01105"></a><span class="lineno"> 1105</span>  }</div>
+<div class="line"><a id="l01106" name="l01106"></a><span class="lineno"> 1106</span> </div>
+<div class="line"><a id="l01107" name="l01107"></a><span class="lineno"> 1107</span> </div>
+<div class="line"><a id="l01108" name="l01108"></a><span class="lineno"> 1108</span> </div>
+<div class="line"><a id="l01109" name="l01109"></a><span class="lineno"> 1109</span>  <span class="comment">/*</span></div>
+<div class="line"><a id="l01110" name="l01110"></a><span class="lineno"> 1110</span><span class="comment">   * In the following we have template wrappers for the ScaLAPACK routines</span></div>
+<div class="line"><a id="l01111" name="l01111"></a><span class="lineno"> 1111</span><span class="comment">   * wrappers for other numeric types can be added in the future</span></div>
+<div class="line"><a id="l01112" name="l01112"></a><span class="lineno"> 1112</span><span class="comment">   */</span></div>
+<div class="line"><a id="l01113" name="l01113"></a><span class="lineno"> 1113</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01114" name="l01114"></a><span class="lineno"> 1114</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01115" data-start="{" data-end="}">
+<div class="line"><a id="l01115" name="l01115"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a04e4d97f239e0b9956f4845bee81977e"> 1115</a></span>  <a class="code hl_function" href="namespacedftfe.html#a04e4d97f239e0b9956f4845bee81977e">Cgerv2d</a>(<span class="keywordtype">int</span> <span class="comment">/*context*/</span>,</div>
+<div class="line"><a id="l01116" name="l01116"></a><span class="lineno"> 1116</span>          <span class="keywordtype">int</span> <span class="comment">/*M*/</span>,</div>
+<div class="line"><a id="l01117" name="l01117"></a><span class="lineno"> 1117</span>          <span class="keywordtype">int</span> <span class="comment">/*N*/</span>,</div>
+<div class="line"><a id="l01118" name="l01118"></a><span class="lineno"> 1118</span>          number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01119" name="l01119"></a><span class="lineno"> 1119</span>          <span class="keywordtype">int</span> <span class="comment">/*lda*/</span>,</div>
+<div class="line"><a id="l01120" name="l01120"></a><span class="lineno"> 1120</span>          <span class="keywordtype">int</span> <span class="comment">/*rsrc*/</span>,</div>
+<div class="line"><a id="l01121" name="l01121"></a><span class="lineno"> 1121</span>          <span class="keywordtype">int</span> <span class="comment">/*csrc*/</span>)</div>
+<div class="line"><a id="l01122" name="l01122"></a><span class="lineno"> 1122</span>  {</div>
+<div class="line"><a id="l01123" name="l01123"></a><span class="lineno"> 1123</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01124" name="l01124"></a><span class="lineno"> 1124</span>  }</div>
+</div>
+<div class="line"><a id="l01125" name="l01125"></a><span class="lineno"> 1125</span> </div>
+<div class="line"><a id="l01126" name="l01126"></a><span class="lineno"> 1126</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01127" data-start="{" data-end="}">
+<div class="line"><a id="l01127" name="l01127"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a98a1ccbf0216f537b9de25a185d1558e"> 1127</a></span>  <a class="code hl_function" href="namespacedftfe.html#a04e4d97f239e0b9956f4845bee81977e">Cgerv2d</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <span class="keywordtype">int</span> N, <span class="keywordtype">double</span> *A, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rsrc</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">csrc</a>)</div>
+<div class="line"><a id="l01128" name="l01128"></a><span class="lineno"> 1128</span>  {</div>
+<div class="line"><a id="l01129" name="l01129"></a><span class="lineno"> 1129</span>    <a class="code hl_function" href="namespacedftfe.html#a9c433c9c02a7293856090940a621c103">Cdgerv2d</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rsrc</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">csrc</a>);</div>
+<div class="line"><a id="l01130" name="l01130"></a><span class="lineno"> 1130</span>  }</div>
+</div>
+<div class="line"><a id="l01131" name="l01131"></a><span class="lineno"> 1131</span> </div>
+<div class="line"><a id="l01132" name="l01132"></a><span class="lineno"> 1132</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01133" data-start="{" data-end="}">
+<div class="line"><a id="l01133" name="l01133"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a6bf86fc7fe8ae20e11a768bd7c332ada"> 1133</a></span>  <a class="code hl_function" href="namespacedftfe.html#a04e4d97f239e0b9956f4845bee81977e">Cgerv2d</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <span class="keywordtype">int</span> N, <span class="keywordtype">float</span> *A, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rsrc</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">csrc</a>)</div>
+<div class="line"><a id="l01134" name="l01134"></a><span class="lineno"> 1134</span>  {</div>
+<div class="line"><a id="l01135" name="l01135"></a><span class="lineno"> 1135</span>    <a class="code hl_function" href="namespacedftfe.html#a2dc58bb0b7f30e064c2fa44117c7d623">Csgerv2d</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rsrc</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">csrc</a>);</div>
+<div class="line"><a id="l01136" name="l01136"></a><span class="lineno"> 1136</span>  }</div>
+</div>
+<div class="line"><a id="l01137" name="l01137"></a><span class="lineno"> 1137</span> </div>
+<div class="line"><a id="l01138" name="l01138"></a><span class="lineno"> 1138</span> </div>
+<div class="line"><a id="l01139" name="l01139"></a><span class="lineno"> 1139</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01140" name="l01140"></a><span class="lineno"> 1140</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01141" data-start="{" data-end="}">
+<div class="line"><a id="l01141" name="l01141"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af61adbd56f59e8e2edc437eb48e9b9b8"> 1141</a></span>  <a class="code hl_function" href="namespacedftfe.html#af61adbd56f59e8e2edc437eb48e9b9b8">Cgesd2d</a>(<span class="keywordtype">int</span> <span class="comment">/*context*/</span>,</div>
+<div class="line"><a id="l01142" name="l01142"></a><span class="lineno"> 1142</span>          <span class="keywordtype">int</span> <span class="comment">/*M*/</span>,</div>
+<div class="line"><a id="l01143" name="l01143"></a><span class="lineno"> 1143</span>          <span class="keywordtype">int</span> <span class="comment">/*N*/</span>,</div>
+<div class="line"><a id="l01144" name="l01144"></a><span class="lineno"> 1144</span>          number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01145" name="l01145"></a><span class="lineno"> 1145</span>          <span class="keywordtype">int</span> <span class="comment">/*lda*/</span>,</div>
+<div class="line"><a id="l01146" name="l01146"></a><span class="lineno"> 1146</span>          <span class="keywordtype">int</span> <span class="comment">/*rdest*/</span>,</div>
+<div class="line"><a id="l01147" name="l01147"></a><span class="lineno"> 1147</span>          <span class="keywordtype">int</span> <span class="comment">/*cdest*/</span>)</div>
+<div class="line"><a id="l01148" name="l01148"></a><span class="lineno"> 1148</span>  {</div>
+<div class="line"><a id="l01149" name="l01149"></a><span class="lineno"> 1149</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01150" name="l01150"></a><span class="lineno"> 1150</span>  }</div>
+</div>
+<div class="line"><a id="l01151" name="l01151"></a><span class="lineno"> 1151</span> </div>
+<div class="line"><a id="l01152" name="l01152"></a><span class="lineno"> 1152</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01153" data-start="{" data-end="}">
+<div class="line"><a id="l01153" name="l01153"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ae8fc4c48a94e2448534ca8b76a52790a"> 1153</a></span>  <a class="code hl_function" href="namespacedftfe.html#af61adbd56f59e8e2edc437eb48e9b9b8">Cgesd2d</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <span class="keywordtype">int</span> N, <span class="keywordtype">double</span> *A, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rdest</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cdest</a>)</div>
+<div class="line"><a id="l01154" name="l01154"></a><span class="lineno"> 1154</span>  {</div>
+<div class="line"><a id="l01155" name="l01155"></a><span class="lineno"> 1155</span>    <a class="code hl_function" href="namespacedftfe.html#a8d23816d4e244802afbe4c0f0540e105">Cdgesd2d</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rdest</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cdest</a>);</div>
+<div class="line"><a id="l01156" name="l01156"></a><span class="lineno"> 1156</span>  }</div>
+</div>
+<div class="line"><a id="l01157" name="l01157"></a><span class="lineno"> 1157</span> </div>
+<div class="line"><a id="l01158" name="l01158"></a><span class="lineno"> 1158</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01159" data-start="{" data-end="}">
+<div class="line"><a id="l01159" name="l01159"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aa2e0cbd48e31b670d39a253eecff8866"> 1159</a></span>  <a class="code hl_function" href="namespacedftfe.html#af61adbd56f59e8e2edc437eb48e9b9b8">Cgesd2d</a>(<span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, <span class="keywordtype">int</span> N, <span class="keywordtype">float</span> *A, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rdest</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cdest</a>)</div>
+<div class="line"><a id="l01160" name="l01160"></a><span class="lineno"> 1160</span>  {</div>
+<div class="line"><a id="l01161" name="l01161"></a><span class="lineno"> 1161</span>    <a class="code hl_function" href="namespacedftfe.html#a60f9d5cb0924f7a150d178001cb4e58b">Csgesd2d</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">context</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lda</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">rdest</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cdest</a>);</div>
+<div class="line"><a id="l01162" name="l01162"></a><span class="lineno"> 1162</span>  }</div>
+</div>
+<div class="line"><a id="l01163" name="l01163"></a><span class="lineno"> 1163</span> </div>
+<div class="line"><a id="l01164" name="l01164"></a><span class="lineno"> 1164</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01165" data-start="{" data-end="}">
+<div class="line"><a id="l01165" name="l01165"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a8b096c1092d1287ee77384a89bf2f622"> 1165</a></span>  <a class="code hl_function" href="namespacedftfe.html#a8b096c1092d1287ee77384a89bf2f622">pplacgv</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *N,</div>
+<div class="line"><a id="l01166" name="l01166"></a><span class="lineno"> 1166</span>          <span class="keywordtype">double</span> *   A,</div>
+<div class="line"><a id="l01167" name="l01167"></a><span class="lineno"> 1167</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01168" name="l01168"></a><span class="lineno"> 1168</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01169" name="l01169"></a><span class="lineno"> 1169</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01170" name="l01170"></a><span class="lineno"> 1170</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INCX</a>)</div>
+<div class="line"><a id="l01171" name="l01171"></a><span class="lineno"> 1171</span>  {}</div>
+</div>
+<div class="line"><a id="l01172" name="l01172"></a><span class="lineno"> 1172</span> </div>
+<div class="line"><a id="l01173" name="l01173"></a><span class="lineno"> 1173</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01174" data-start="{" data-end="}">
+<div class="line"><a id="l01174" name="l01174"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aea3bd3b855a2e41f9f6bd33bd58c0384"> 1174</a></span>  <a class="code hl_function" href="namespacedftfe.html#a8b096c1092d1287ee77384a89bf2f622">pplacgv</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l01175" name="l01175"></a><span class="lineno"> 1175</span>          std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l01176" name="l01176"></a><span class="lineno"> 1176</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01177" name="l01177"></a><span class="lineno"> 1177</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01178" name="l01178"></a><span class="lineno"> 1178</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01179" name="l01179"></a><span class="lineno"> 1179</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INCX</a>)</div>
+<div class="line"><a id="l01180" name="l01180"></a><span class="lineno"> 1180</span>  {</div>
+<div class="line"><a id="l01181" name="l01181"></a><span class="lineno"> 1181</span>    <a class="code hl_function" href="namespacedftfe.html#ac6a9217aa19c7367285078037d4f5583">pzlacgv_</a>(N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INCX</a>);</div>
+<div class="line"><a id="l01182" name="l01182"></a><span class="lineno"> 1182</span>  }</div>
+</div>
+<div class="line"><a id="l01183" name="l01183"></a><span class="lineno"> 1183</span> </div>
+<div class="line"><a id="l01184" name="l01184"></a><span class="lineno"> 1184</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01185" name="l01185"></a><span class="lineno"> 1185</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01186" data-start="{" data-end="}">
+<div class="line"><a id="l01186" name="l01186"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a82f094d35499ff5b5111b4e567f6fd2b"> 1186</a></span>  <a class="code hl_function" href="namespacedftfe.html#a82f094d35499ff5b5111b4e567f6fd2b">ppotrf</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*UPLO*/</span>,</div>
+<div class="line"><a id="l01187" name="l01187"></a><span class="lineno"> 1187</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*N*/</span>,</div>
+<div class="line"><a id="l01188" name="l01188"></a><span class="lineno"> 1188</span>         number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01189" name="l01189"></a><span class="lineno"> 1189</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l01190" name="l01190"></a><span class="lineno"> 1190</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l01191" name="l01191"></a><span class="lineno"> 1191</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l01192" name="l01192"></a><span class="lineno"> 1192</span>         <span class="keywordtype">int</span> * <span class="comment">/*INFO*/</span>)</div>
+<div class="line"><a id="l01193" name="l01193"></a><span class="lineno"> 1193</span>  {</div>
+<div class="line"><a id="l01194" name="l01194"></a><span class="lineno"> 1194</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01195" name="l01195"></a><span class="lineno"> 1195</span>  }</div>
+</div>
+<div class="line"><a id="l01196" name="l01196"></a><span class="lineno"> 1196</span> </div>
+<div class="line"><a id="l01197" name="l01197"></a><span class="lineno"> 1197</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01198" data-start="{" data-end="}">
+<div class="line"><a id="l01198" name="l01198"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aa9ae2dfa7b85d40116af4811b157aeda"> 1198</a></span>  <a class="code hl_function" href="namespacedftfe.html#a82f094d35499ff5b5111b4e567f6fd2b">ppotrf</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l01199" name="l01199"></a><span class="lineno"> 1199</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l01200" name="l01200"></a><span class="lineno"> 1200</span>         <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l01201" name="l01201"></a><span class="lineno"> 1201</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01202" name="l01202"></a><span class="lineno"> 1202</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01203" name="l01203"></a><span class="lineno"> 1203</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01204" name="l01204"></a><span class="lineno"> 1204</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01205" name="l01205"></a><span class="lineno"> 1205</span>  {</div>
+<div class="line"><a id="l01206" name="l01206"></a><span class="lineno"> 1206</span>    <a class="code hl_function" href="namespacedftfe.html#ae253dc496641780227d5acaab9c8c0ce">pdpotrf_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01207" name="l01207"></a><span class="lineno"> 1207</span>  }</div>
+</div>
+<div class="line"><a id="l01208" name="l01208"></a><span class="lineno"> 1208</span> </div>
+<div class="line"><a id="l01209" name="l01209"></a><span class="lineno"> 1209</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01210" data-start="{" data-end="}">
+<div class="line"><a id="l01210" name="l01210"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a5a5d3bf0beda03b448c0a852c5b5476b"> 1210</a></span>  <a class="code hl_function" href="namespacedftfe.html#a82f094d35499ff5b5111b4e567f6fd2b">ppotrf</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l01211" name="l01211"></a><span class="lineno"> 1211</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l01212" name="l01212"></a><span class="lineno"> 1212</span>         <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l01213" name="l01213"></a><span class="lineno"> 1213</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01214" name="l01214"></a><span class="lineno"> 1214</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01215" name="l01215"></a><span class="lineno"> 1215</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01216" name="l01216"></a><span class="lineno"> 1216</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01217" name="l01217"></a><span class="lineno"> 1217</span>  {</div>
+<div class="line"><a id="l01218" name="l01218"></a><span class="lineno"> 1218</span>    <a class="code hl_function" href="namespacedftfe.html#a7b312f4ec912904f739e3884959ae74f">pspotrf_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01219" name="l01219"></a><span class="lineno"> 1219</span>  }</div>
+</div>
+<div class="line"><a id="l01220" name="l01220"></a><span class="lineno"> 1220</span> </div>
+<div class="line"><a id="l01221" name="l01221"></a><span class="lineno"> 1221</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01222" data-start="{" data-end="}">
+<div class="line"><a id="l01222" name="l01222"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ae4b3104b0ac41519ef30bedb200b15c2"> 1222</a></span>  <a class="code hl_function" href="namespacedftfe.html#a82f094d35499ff5b5111b4e567f6fd2b">ppotrf</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l01223" name="l01223"></a><span class="lineno"> 1223</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l01224" name="l01224"></a><span class="lineno"> 1224</span>         std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l01225" name="l01225"></a><span class="lineno"> 1225</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01226" name="l01226"></a><span class="lineno"> 1226</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01227" name="l01227"></a><span class="lineno"> 1227</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01228" name="l01228"></a><span class="lineno"> 1228</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01229" name="l01229"></a><span class="lineno"> 1229</span>  {</div>
+<div class="line"><a id="l01230" name="l01230"></a><span class="lineno"> 1230</span>    <a class="code hl_function" href="namespacedftfe.html#a8c350b90b550b87a811af738e9dccb64">pzpotrf_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01231" name="l01231"></a><span class="lineno"> 1231</span>  }</div>
+</div>
+<div class="line"><a id="l01232" name="l01232"></a><span class="lineno"> 1232</span> </div>
+<div class="line"><a id="l01233" name="l01233"></a><span class="lineno"> 1233</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01234" name="l01234"></a><span class="lineno"> 1234</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01235" data-start="{" data-end="}">
+<div class="line"><a id="l01235" name="l01235"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a0bfc1b810074011bfc368e0d5d4a6775"> 1235</a></span>  <a class="code hl_function" href="namespacedftfe.html#a0bfc1b810074011bfc368e0d5d4a6775">pgetrf</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l01236" name="l01236"></a><span class="lineno"> 1236</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l01237" name="l01237"></a><span class="lineno"> 1237</span>         number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01238" name="l01238"></a><span class="lineno"> 1238</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l01239" name="l01239"></a><span class="lineno"> 1239</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l01240" name="l01240"></a><span class="lineno"> 1240</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l01241" name="l01241"></a><span class="lineno"> 1241</span>         <span class="keywordtype">int</span> * <span class="comment">/*ipiv*/</span>,</div>
+<div class="line"><a id="l01242" name="l01242"></a><span class="lineno"> 1242</span>         <span class="keywordtype">int</span> * <span class="comment">/*INFO*/</span>)</div>
+<div class="line"><a id="l01243" name="l01243"></a><span class="lineno"> 1243</span>  {</div>
+<div class="line"><a id="l01244" name="l01244"></a><span class="lineno"> 1244</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01245" name="l01245"></a><span class="lineno"> 1245</span>  }</div>
+</div>
+<div class="line"><a id="l01246" name="l01246"></a><span class="lineno"> 1246</span> </div>
+<div class="line"><a id="l01247" name="l01247"></a><span class="lineno"> 1247</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01248" data-start="{" data-end="}">
+<div class="line"><a id="l01248" name="l01248"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a0b5c7ebe9617b7312adf84ae9d1e542a"> 1248</a></span>  <a class="code hl_function" href="namespacedftfe.html#a0bfc1b810074011bfc368e0d5d4a6775">pgetrf</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l01249" name="l01249"></a><span class="lineno"> 1249</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l01250" name="l01250"></a><span class="lineno"> 1250</span>         <span class="keywordtype">double</span> *   A,</div>
+<div class="line"><a id="l01251" name="l01251"></a><span class="lineno"> 1251</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01252" name="l01252"></a><span class="lineno"> 1252</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01253" name="l01253"></a><span class="lineno"> 1253</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01254" name="l01254"></a><span class="lineno"> 1254</span>         <span class="keywordtype">int</span> *      ipiv,</div>
+<div class="line"><a id="l01255" name="l01255"></a><span class="lineno"> 1255</span>         <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01256" name="l01256"></a><span class="lineno"> 1256</span>  {</div>
+<div class="line"><a id="l01257" name="l01257"></a><span class="lineno"> 1257</span>    <a class="code hl_function" href="namespacedftfe.html#a2fc8e14dce993b4584b79ac2c3c3b71f">pdgetrf_</a>(m, n, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, ipiv, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01258" name="l01258"></a><span class="lineno"> 1258</span>  }</div>
+</div>
+<div class="line"><a id="l01259" name="l01259"></a><span class="lineno"> 1259</span> </div>
+<div class="line"><a id="l01260" name="l01260"></a><span class="lineno"> 1260</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01261" data-start="{" data-end="}">
+<div class="line"><a id="l01261" name="l01261"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a15525b6afbf5973ebf1441f9889e3906"> 1261</a></span>  <a class="code hl_function" href="namespacedftfe.html#a0bfc1b810074011bfc368e0d5d4a6775">pgetrf</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *m,</div>
+<div class="line"><a id="l01262" name="l01262"></a><span class="lineno"> 1262</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l01263" name="l01263"></a><span class="lineno"> 1263</span>         <span class="keywordtype">float</span> *    A,</div>
+<div class="line"><a id="l01264" name="l01264"></a><span class="lineno"> 1264</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01265" name="l01265"></a><span class="lineno"> 1265</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01266" name="l01266"></a><span class="lineno"> 1266</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01267" name="l01267"></a><span class="lineno"> 1267</span>         <span class="keywordtype">int</span> *      ipiv,</div>
+<div class="line"><a id="l01268" name="l01268"></a><span class="lineno"> 1268</span>         <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01269" name="l01269"></a><span class="lineno"> 1269</span>  {</div>
+<div class="line"><a id="l01270" name="l01270"></a><span class="lineno"> 1270</span>    <a class="code hl_function" href="namespacedftfe.html#abde5ab01317e19ac8feeca5602339d51">psgetrf_</a>(m, n, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, ipiv, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01271" name="l01271"></a><span class="lineno"> 1271</span>  }</div>
+</div>
+<div class="line"><a id="l01272" name="l01272"></a><span class="lineno"> 1272</span> </div>
+<div class="line"><a id="l01273" name="l01273"></a><span class="lineno"> 1273</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01274" data-start="{" data-end="}">
+<div class="line"><a id="l01274" name="l01274"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a58920373808ba6a67aed71aa2b8d7296"> 1274</a></span>  <a class="code hl_function" href="namespacedftfe.html#a0bfc1b810074011bfc368e0d5d4a6775">pgetrf</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *           m,</div>
+<div class="line"><a id="l01275" name="l01275"></a><span class="lineno"> 1275</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           n,</div>
+<div class="line"><a id="l01276" name="l01276"></a><span class="lineno"> 1276</span>         std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l01277" name="l01277"></a><span class="lineno"> 1277</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01278" name="l01278"></a><span class="lineno"> 1278</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01279" name="l01279"></a><span class="lineno"> 1279</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01280" name="l01280"></a><span class="lineno"> 1280</span>         <span class="keywordtype">int</span> *                 ipiv,</div>
+<div class="line"><a id="l01281" name="l01281"></a><span class="lineno"> 1281</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01282" name="l01282"></a><span class="lineno"> 1282</span>  {</div>
+<div class="line"><a id="l01283" name="l01283"></a><span class="lineno"> 1283</span>    <a class="code hl_function" href="namespacedftfe.html#a7c568a3b74e953fcf5b3e42a9a88e5aa">pzgetrf_</a>(m, n, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, ipiv, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01284" name="l01284"></a><span class="lineno"> 1284</span>  }</div>
+</div>
+<div class="line"><a id="l01285" name="l01285"></a><span class="lineno"> 1285</span> </div>
+<div class="line"><a id="l01286" name="l01286"></a><span class="lineno"> 1286</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01287" name="l01287"></a><span class="lineno"> 1287</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01288" data-start="{" data-end="}">
+<div class="line"><a id="l01288" name="l01288"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a80d803b1a175c1b084d5d3cefe51d0ea"> 1288</a></span>  <a class="code hl_function" href="namespacedftfe.html#a80d803b1a175c1b084d5d3cefe51d0ea">ppotri</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*UPLO*/</span>,</div>
+<div class="line"><a id="l01289" name="l01289"></a><span class="lineno"> 1289</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*N*/</span>,</div>
+<div class="line"><a id="l01290" name="l01290"></a><span class="lineno"> 1290</span>         number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01291" name="l01291"></a><span class="lineno"> 1291</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l01292" name="l01292"></a><span class="lineno"> 1292</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l01293" name="l01293"></a><span class="lineno"> 1293</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l01294" name="l01294"></a><span class="lineno"> 1294</span>         <span class="keywordtype">int</span> * <span class="comment">/*INFO*/</span>)</div>
+<div class="line"><a id="l01295" name="l01295"></a><span class="lineno"> 1295</span>  {</div>
+<div class="line"><a id="l01296" name="l01296"></a><span class="lineno"> 1296</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01297" name="l01297"></a><span class="lineno"> 1297</span>  }</div>
+</div>
+<div class="line"><a id="l01298" name="l01298"></a><span class="lineno"> 1298</span> </div>
+<div class="line"><a id="l01299" name="l01299"></a><span class="lineno"> 1299</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01300" data-start="{" data-end="}">
+<div class="line"><a id="l01300" name="l01300"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aeecde09b5a36c746f0302d74202d4162"> 1300</a></span>  <a class="code hl_function" href="namespacedftfe.html#a80d803b1a175c1b084d5d3cefe51d0ea">ppotri</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l01301" name="l01301"></a><span class="lineno"> 1301</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l01302" name="l01302"></a><span class="lineno"> 1302</span>         <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l01303" name="l01303"></a><span class="lineno"> 1303</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01304" name="l01304"></a><span class="lineno"> 1304</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01305" name="l01305"></a><span class="lineno"> 1305</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01306" name="l01306"></a><span class="lineno"> 1306</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01307" name="l01307"></a><span class="lineno"> 1307</span>  {</div>
+<div class="line"><a id="l01308" name="l01308"></a><span class="lineno"> 1308</span>    <a class="code hl_function" href="namespacedftfe.html#a52e4e94cb6d6249b0f172d6154da1511">pdpotri_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01309" name="l01309"></a><span class="lineno"> 1309</span>  }</div>
+</div>
+<div class="line"><a id="l01310" name="l01310"></a><span class="lineno"> 1310</span> </div>
+<div class="line"><a id="l01311" name="l01311"></a><span class="lineno"> 1311</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01312" data-start="{" data-end="}">
+<div class="line"><a id="l01312" name="l01312"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a98edc4289f32ac1fc0aa859b7abd0f93"> 1312</a></span>  <a class="code hl_function" href="namespacedftfe.html#a80d803b1a175c1b084d5d3cefe51d0ea">ppotri</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l01313" name="l01313"></a><span class="lineno"> 1313</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l01314" name="l01314"></a><span class="lineno"> 1314</span>         <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l01315" name="l01315"></a><span class="lineno"> 1315</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01316" name="l01316"></a><span class="lineno"> 1316</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01317" name="l01317"></a><span class="lineno"> 1317</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01318" name="l01318"></a><span class="lineno"> 1318</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01319" name="l01319"></a><span class="lineno"> 1319</span>  {</div>
+<div class="line"><a id="l01320" name="l01320"></a><span class="lineno"> 1320</span>    <a class="code hl_function" href="namespacedftfe.html#aff107ce3bc9296f14c90a2577146aa94">pspotri_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01321" name="l01321"></a><span class="lineno"> 1321</span>  }</div>
+</div>
+<div class="line"><a id="l01322" name="l01322"></a><span class="lineno"> 1322</span> </div>
+<div class="line"><a id="l01323" name="l01323"></a><span class="lineno"> 1323</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01324" data-start="{" data-end="}">
+<div class="line"><a id="l01324" name="l01324"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aa5dda9c735f776cde314186b94e4f6f9"> 1324</a></span>  <a class="code hl_function" href="namespacedftfe.html#a80d803b1a175c1b084d5d3cefe51d0ea">ppotri</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l01325" name="l01325"></a><span class="lineno"> 1325</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l01326" name="l01326"></a><span class="lineno"> 1326</span>         std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l01327" name="l01327"></a><span class="lineno"> 1327</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01328" name="l01328"></a><span class="lineno"> 1328</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01329" name="l01329"></a><span class="lineno"> 1329</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01330" name="l01330"></a><span class="lineno"> 1330</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01331" name="l01331"></a><span class="lineno"> 1331</span>  {</div>
+<div class="line"><a id="l01332" name="l01332"></a><span class="lineno"> 1332</span>    <a class="code hl_function" href="namespacedftfe.html#a3f7be7ce745104479b872684e5cd467c">pzpotri_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01333" name="l01333"></a><span class="lineno"> 1333</span>  }</div>
+</div>
+<div class="line"><a id="l01334" name="l01334"></a><span class="lineno"> 1334</span> </div>
+<div class="line"><a id="l01335" name="l01335"></a><span class="lineno"> 1335</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01336" name="l01336"></a><span class="lineno"> 1336</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01337" data-start="{" data-end="}">
+<div class="line"><a id="l01337" name="l01337"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2a82c250c7cbedc80087765993a11c35"> 1337</a></span>  <a class="code hl_function" href="namespacedftfe.html#a2a82c250c7cbedc80087765993a11c35">pgetri</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*N*/</span>,</div>
+<div class="line"><a id="l01338" name="l01338"></a><span class="lineno"> 1338</span>         number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01339" name="l01339"></a><span class="lineno"> 1339</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l01340" name="l01340"></a><span class="lineno"> 1340</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l01341" name="l01341"></a><span class="lineno"> 1341</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l01342" name="l01342"></a><span class="lineno"> 1342</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ipiv*/</span>,</div>
+<div class="line"><a id="l01343" name="l01343"></a><span class="lineno"> 1343</span>         number * <span class="comment">/*work*/</span>,</div>
+<div class="line"><a id="l01344" name="l01344"></a><span class="lineno"> 1344</span>         <span class="keywordtype">int</span> * <span class="comment">/*lwork*/</span>,</div>
+<div class="line"><a id="l01345" name="l01345"></a><span class="lineno"> 1345</span>         <span class="keywordtype">int</span> * <span class="comment">/*iwork*/</span>,</div>
+<div class="line"><a id="l01346" name="l01346"></a><span class="lineno"> 1346</span>         <span class="keywordtype">int</span> * <span class="comment">/*liwork*/</span>,</div>
+<div class="line"><a id="l01347" name="l01347"></a><span class="lineno"> 1347</span>         <span class="keywordtype">int</span> * <span class="comment">/*info*/</span>)</div>
+<div class="line"><a id="l01348" name="l01348"></a><span class="lineno"> 1348</span>  {</div>
+<div class="line"><a id="l01349" name="l01349"></a><span class="lineno"> 1349</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01350" name="l01350"></a><span class="lineno"> 1350</span>  }</div>
+</div>
+<div class="line"><a id="l01351" name="l01351"></a><span class="lineno"> 1351</span> </div>
+<div class="line"><a id="l01352" name="l01352"></a><span class="lineno"> 1352</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01353" data-start="{" data-end="}">
+<div class="line"><a id="l01353" name="l01353"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ac8a67b3750253f78fc52ba35ae3f324a"> 1353</a></span>  <a class="code hl_function" href="namespacedftfe.html#a2a82c250c7cbedc80087765993a11c35">pgetri</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *N,</div>
+<div class="line"><a id="l01354" name="l01354"></a><span class="lineno"> 1354</span>         <span class="keywordtype">double</span> *   A,</div>
+<div class="line"><a id="l01355" name="l01355"></a><span class="lineno"> 1355</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01356" name="l01356"></a><span class="lineno"> 1356</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01357" name="l01357"></a><span class="lineno"> 1357</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01358" name="l01358"></a><span class="lineno"> 1358</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *ipiv,</div>
+<div class="line"><a id="l01359" name="l01359"></a><span class="lineno"> 1359</span>         <span class="keywordtype">double</span> *   work,</div>
+<div class="line"><a id="l01360" name="l01360"></a><span class="lineno"> 1360</span>         <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l01361" name="l01361"></a><span class="lineno"> 1361</span>         <span class="keywordtype">int</span> *      iwork,</div>
+<div class="line"><a id="l01362" name="l01362"></a><span class="lineno"> 1362</span>         <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l01363" name="l01363"></a><span class="lineno"> 1363</span>         <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l01364" name="l01364"></a><span class="lineno"> 1364</span>  {</div>
+<div class="line"><a id="l01365" name="l01365"></a><span class="lineno"> 1365</span>    <a class="code hl_function" href="namespacedftfe.html#a002f688ca93979940594131a843fdfd4">pdgetri_</a>(N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, ipiv, work, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>, iwork, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01366" name="l01366"></a><span class="lineno"> 1366</span>  }</div>
+</div>
+<div class="line"><a id="l01367" name="l01367"></a><span class="lineno"> 1367</span> </div>
+<div class="line"><a id="l01368" name="l01368"></a><span class="lineno"> 1368</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01369" data-start="{" data-end="}">
+<div class="line"><a id="l01369" name="l01369"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aa8c6870c06ad57f04670dc1a2c79fb99"> 1369</a></span>  <a class="code hl_function" href="namespacedftfe.html#a2a82c250c7cbedc80087765993a11c35">pgetri</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *N,</div>
+<div class="line"><a id="l01370" name="l01370"></a><span class="lineno"> 1370</span>         <span class="keywordtype">float</span> *    A,</div>
+<div class="line"><a id="l01371" name="l01371"></a><span class="lineno"> 1371</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01372" name="l01372"></a><span class="lineno"> 1372</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01373" name="l01373"></a><span class="lineno"> 1373</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01374" name="l01374"></a><span class="lineno"> 1374</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *ipiv,</div>
+<div class="line"><a id="l01375" name="l01375"></a><span class="lineno"> 1375</span>         <span class="keywordtype">float</span> *    work,</div>
+<div class="line"><a id="l01376" name="l01376"></a><span class="lineno"> 1376</span>         <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l01377" name="l01377"></a><span class="lineno"> 1377</span>         <span class="keywordtype">int</span> *      iwork,</div>
+<div class="line"><a id="l01378" name="l01378"></a><span class="lineno"> 1378</span>         <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l01379" name="l01379"></a><span class="lineno"> 1379</span>         <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l01380" name="l01380"></a><span class="lineno"> 1380</span>  {</div>
+<div class="line"><a id="l01381" name="l01381"></a><span class="lineno"> 1381</span>    <a class="code hl_function" href="namespacedftfe.html#a9e0a4b60e5d7a3a2d9c56d7bcca7b3a1">psgetri_</a>(N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, ipiv, work, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>, iwork, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01382" name="l01382"></a><span class="lineno"> 1382</span>  }</div>
+</div>
+<div class="line"><a id="l01383" name="l01383"></a><span class="lineno"> 1383</span> </div>
+<div class="line"><a id="l01384" name="l01384"></a><span class="lineno"> 1384</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01385" data-start="{" data-end="}">
+<div class="line"><a id="l01385" name="l01385"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ae27b54f2104e5e68e64a93a5debadd4d"> 1385</a></span>  <a class="code hl_function" href="namespacedftfe.html#a2a82c250c7cbedc80087765993a11c35">pgetri</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l01386" name="l01386"></a><span class="lineno"> 1386</span>         std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l01387" name="l01387"></a><span class="lineno"> 1387</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01388" name="l01388"></a><span class="lineno"> 1388</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01389" name="l01389"></a><span class="lineno"> 1389</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01390" name="l01390"></a><span class="lineno"> 1390</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           ipiv,</div>
+<div class="line"><a id="l01391" name="l01391"></a><span class="lineno"> 1391</span>         std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l01392" name="l01392"></a><span class="lineno"> 1392</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l01393" name="l01393"></a><span class="lineno"> 1393</span>         <span class="keywordtype">int</span> *                 iwork,</div>
+<div class="line"><a id="l01394" name="l01394"></a><span class="lineno"> 1394</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l01395" name="l01395"></a><span class="lineno"> 1395</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l01396" name="l01396"></a><span class="lineno"> 1396</span>  {</div>
+<div class="line"><a id="l01397" name="l01397"></a><span class="lineno"> 1397</span>    <a class="code hl_function" href="namespacedftfe.html#a3c535a126efb2a7819e59c35d2f5ba43">pzgetri_</a>(N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, ipiv, work, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>, iwork, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01398" name="l01398"></a><span class="lineno"> 1398</span>  }</div>
+</div>
+<div class="line"><a id="l01399" name="l01399"></a><span class="lineno"> 1399</span> </div>
+<div class="line"><a id="l01400" name="l01400"></a><span class="lineno"> 1400</span> </div>
+<div class="line"><a id="l01401" name="l01401"></a><span class="lineno"> 1401</span> </div>
+<div class="line"><a id="l01402" name="l01402"></a><span class="lineno"> 1402</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01403" name="l01403"></a><span class="lineno"> 1403</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01404" data-start="{" data-end="}">
+<div class="line"><a id="l01404" name="l01404"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ab4f556dfb6d365a893dd2f7f00e1ba62"> 1404</a></span>  <a class="code hl_function" href="namespacedftfe.html#ab4f556dfb6d365a893dd2f7f00e1ba62">ptrtri</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*UPLO*/</span>,</div>
+<div class="line"><a id="l01405" name="l01405"></a><span class="lineno"> 1405</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*DIAG*/</span>,</div>
+<div class="line"><a id="l01406" name="l01406"></a><span class="lineno"> 1406</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*N*/</span>,</div>
+<div class="line"><a id="l01407" name="l01407"></a><span class="lineno"> 1407</span>         number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01408" name="l01408"></a><span class="lineno"> 1408</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l01409" name="l01409"></a><span class="lineno"> 1409</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l01410" name="l01410"></a><span class="lineno"> 1410</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l01411" name="l01411"></a><span class="lineno"> 1411</span>         <span class="keywordtype">int</span> * <span class="comment">/*INFO*/</span>)</div>
+<div class="line"><a id="l01412" name="l01412"></a><span class="lineno"> 1412</span>  {</div>
+<div class="line"><a id="l01413" name="l01413"></a><span class="lineno"> 1413</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01414" name="l01414"></a><span class="lineno"> 1414</span>  }</div>
+</div>
+<div class="line"><a id="l01415" name="l01415"></a><span class="lineno"> 1415</span> </div>
+<div class="line"><a id="l01416" name="l01416"></a><span class="lineno"> 1416</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01417" data-start="{" data-end="}">
+<div class="line"><a id="l01417" name="l01417"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2046eb0b50ef0d58d9d489a5bc03ce58"> 1417</a></span>  <a class="code hl_function" href="namespacedftfe.html#ab4f556dfb6d365a893dd2f7f00e1ba62">ptrtri</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l01418" name="l01418"></a><span class="lineno"> 1418</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DIAG</a>,</div>
+<div class="line"><a id="l01419" name="l01419"></a><span class="lineno"> 1419</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l01420" name="l01420"></a><span class="lineno"> 1420</span>         <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l01421" name="l01421"></a><span class="lineno"> 1421</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01422" name="l01422"></a><span class="lineno"> 1422</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01423" name="l01423"></a><span class="lineno"> 1423</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01424" name="l01424"></a><span class="lineno"> 1424</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01425" name="l01425"></a><span class="lineno"> 1425</span>  {</div>
+<div class="line"><a id="l01426" name="l01426"></a><span class="lineno"> 1426</span>    <a class="code hl_function" href="namespacedftfe.html#a7d5dca590290c8d280d24bec6dd2ab8a">pdtrtri_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DIAG</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01427" name="l01427"></a><span class="lineno"> 1427</span>  }</div>
+</div>
+<div class="line"><a id="l01428" name="l01428"></a><span class="lineno"> 1428</span> </div>
+<div class="line"><a id="l01429" name="l01429"></a><span class="lineno"> 1429</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01430" data-start="{" data-end="}">
+<div class="line"><a id="l01430" name="l01430"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aa83bcf277f70cb2d021b3bba42a6dcb9"> 1430</a></span>  <a class="code hl_function" href="namespacedftfe.html#ab4f556dfb6d365a893dd2f7f00e1ba62">ptrtri</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l01431" name="l01431"></a><span class="lineno"> 1431</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DIAG</a>,</div>
+<div class="line"><a id="l01432" name="l01432"></a><span class="lineno"> 1432</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * N,</div>
+<div class="line"><a id="l01433" name="l01433"></a><span class="lineno"> 1433</span>         <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l01434" name="l01434"></a><span class="lineno"> 1434</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01435" name="l01435"></a><span class="lineno"> 1435</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01436" name="l01436"></a><span class="lineno"> 1436</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01437" name="l01437"></a><span class="lineno"> 1437</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01438" name="l01438"></a><span class="lineno"> 1438</span>  {</div>
+<div class="line"><a id="l01439" name="l01439"></a><span class="lineno"> 1439</span>    <a class="code hl_function" href="namespacedftfe.html#a44af8d71d934a11b0d3606bf008f7b7b">pstrtri_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DIAG</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01440" name="l01440"></a><span class="lineno"> 1440</span>  }</div>
+</div>
+<div class="line"><a id="l01441" name="l01441"></a><span class="lineno"> 1441</span> </div>
+<div class="line"><a id="l01442" name="l01442"></a><span class="lineno"> 1442</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01443" data-start="{" data-end="}">
+<div class="line"><a id="l01443" name="l01443"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a08023849926ba95ad99ad39f7ffc0c62"> 1443</a></span>  <a class="code hl_function" href="namespacedftfe.html#ab4f556dfb6d365a893dd2f7f00e1ba62">ptrtri</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>,</div>
+<div class="line"><a id="l01444" name="l01444"></a><span class="lineno"> 1444</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DIAG</a>,</div>
+<div class="line"><a id="l01445" name="l01445"></a><span class="lineno"> 1445</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           N,</div>
+<div class="line"><a id="l01446" name="l01446"></a><span class="lineno"> 1446</span>         std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l01447" name="l01447"></a><span class="lineno"> 1447</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01448" name="l01448"></a><span class="lineno"> 1448</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01449" name="l01449"></a><span class="lineno"> 1449</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01450" name="l01450"></a><span class="lineno"> 1450</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01451" name="l01451"></a><span class="lineno"> 1451</span>  {</div>
+<div class="line"><a id="l01452" name="l01452"></a><span class="lineno"> 1452</span>    <a class="code hl_function" href="namespacedftfe.html#aea480fc447349ffb0996fb46220cabd8">pztrtri_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">UPLO</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DIAG</a>, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01453" name="l01453"></a><span class="lineno"> 1453</span>  }</div>
+</div>
+<div class="line"><a id="l01454" name="l01454"></a><span class="lineno"> 1454</span> </div>
+<div class="line"><a id="l01455" name="l01455"></a><span class="lineno"> 1455</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01456" name="l01456"></a><span class="lineno"> 1456</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01457" data-start="{" data-end="}">
+<div class="line"><a id="l01457" name="l01457"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aa5927e9c2685f74fa2aecba7c72c59eb"> 1457</a></span>  <a class="code hl_function" href="namespacedftfe.html#aa5927e9c2685f74fa2aecba7c72c59eb">ppocon</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*uplo*/</span>,</div>
+<div class="line"><a id="l01458" name="l01458"></a><span class="lineno"> 1458</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*N*/</span>,</div>
+<div class="line"><a id="l01459" name="l01459"></a><span class="lineno"> 1459</span>         <span class="keyword">const</span> number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01460" name="l01460"></a><span class="lineno"> 1460</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l01461" name="l01461"></a><span class="lineno"> 1461</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l01462" name="l01462"></a><span class="lineno"> 1462</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l01463" name="l01463"></a><span class="lineno"> 1463</span>         <span class="keyword">const</span> number * <span class="comment">/*ANORM*/</span>,</div>
+<div class="line"><a id="l01464" name="l01464"></a><span class="lineno"> 1464</span>         number * <span class="comment">/*RCOND*/</span>,</div>
+<div class="line"><a id="l01465" name="l01465"></a><span class="lineno"> 1465</span>         number * <span class="comment">/*WORK*/</span>,</div>
+<div class="line"><a id="l01466" name="l01466"></a><span class="lineno"> 1466</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*LWORK*/</span>,</div>
+<div class="line"><a id="l01467" name="l01467"></a><span class="lineno"> 1467</span>         <span class="keywordtype">int</span> * <span class="comment">/*IWORK*/</span>,</div>
+<div class="line"><a id="l01468" name="l01468"></a><span class="lineno"> 1468</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*LIWORK*/</span>,</div>
+<div class="line"><a id="l01469" name="l01469"></a><span class="lineno"> 1469</span>         <span class="keywordtype">int</span> * <span class="comment">/*INFO*/</span>)</div>
+<div class="line"><a id="l01470" name="l01470"></a><span class="lineno"> 1470</span>  {</div>
+<div class="line"><a id="l01471" name="l01471"></a><span class="lineno"> 1471</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01472" name="l01472"></a><span class="lineno"> 1472</span>  }</div>
+</div>
+<div class="line"><a id="l01473" name="l01473"></a><span class="lineno"> 1473</span> </div>
+<div class="line"><a id="l01474" name="l01474"></a><span class="lineno"> 1474</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01475" data-start="{" data-end="}">
+<div class="line"><a id="l01475" name="l01475"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ae11e2bff9e957910e53bc176d74d678a"> 1475</a></span>  <a class="code hl_function" href="namespacedftfe.html#aa5927e9c2685f74fa2aecba7c72c59eb">ppocon</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l01476" name="l01476"></a><span class="lineno"> 1476</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   N,</div>
+<div class="line"><a id="l01477" name="l01477"></a><span class="lineno"> 1477</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l01478" name="l01478"></a><span class="lineno"> 1478</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01479" name="l01479"></a><span class="lineno"> 1479</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01480" name="l01480"></a><span class="lineno"> 1480</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01481" name="l01481"></a><span class="lineno"> 1481</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ANORM</a>,</div>
+<div class="line"><a id="l01482" name="l01482"></a><span class="lineno"> 1482</span>         <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">RCOND</a>,</div>
+<div class="line"><a id="l01483" name="l01483"></a><span class="lineno"> 1483</span>         <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">WORK</a>,</div>
+<div class="line"><a id="l01484" name="l01484"></a><span class="lineno"> 1484</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LWORK</a>,</div>
+<div class="line"><a id="l01485" name="l01485"></a><span class="lineno"> 1485</span>         <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IWORK</a>,</div>
+<div class="line"><a id="l01486" name="l01486"></a><span class="lineno"> 1486</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LIWORK</a>,</div>
+<div class="line"><a id="l01487" name="l01487"></a><span class="lineno"> 1487</span>         <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01488" name="l01488"></a><span class="lineno"> 1488</span>  {</div>
+<div class="line"><a id="l01489" name="l01489"></a><span class="lineno"> 1489</span>    <a class="code hl_function" href="namespacedftfe.html#a8bf82b760bdb3444929c5af5d27dd6ac">pdpocon_</a>(uplo,</div>
+<div class="line"><a id="l01490" name="l01490"></a><span class="lineno"> 1490</span>             N,</div>
+<div class="line"><a id="l01491" name="l01491"></a><span class="lineno"> 1491</span>             A,</div>
+<div class="line"><a id="l01492" name="l01492"></a><span class="lineno"> 1492</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01493" name="l01493"></a><span class="lineno"> 1493</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01494" name="l01494"></a><span class="lineno"> 1494</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01495" name="l01495"></a><span class="lineno"> 1495</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ANORM</a>,</div>
+<div class="line"><a id="l01496" name="l01496"></a><span class="lineno"> 1496</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">RCOND</a>,</div>
+<div class="line"><a id="l01497" name="l01497"></a><span class="lineno"> 1497</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">WORK</a>,</div>
+<div class="line"><a id="l01498" name="l01498"></a><span class="lineno"> 1498</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LWORK</a>,</div>
+<div class="line"><a id="l01499" name="l01499"></a><span class="lineno"> 1499</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IWORK</a>,</div>
+<div class="line"><a id="l01500" name="l01500"></a><span class="lineno"> 1500</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LIWORK</a>,</div>
+<div class="line"><a id="l01501" name="l01501"></a><span class="lineno"> 1501</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01502" name="l01502"></a><span class="lineno"> 1502</span>  }</div>
+</div>
+<div class="line"><a id="l01503" name="l01503"></a><span class="lineno"> 1503</span> </div>
+<div class="line"><a id="l01504" name="l01504"></a><span class="lineno"> 1504</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01505" data-start="{" data-end="}">
+<div class="line"><a id="l01505" name="l01505"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a4c3ea15b6ab2a3eeace2183891710395"> 1505</a></span>  <a class="code hl_function" href="namespacedftfe.html#aa5927e9c2685f74fa2aecba7c72c59eb">ppocon</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * uplo,</div>
+<div class="line"><a id="l01506" name="l01506"></a><span class="lineno"> 1506</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  N,</div>
+<div class="line"><a id="l01507" name="l01507"></a><span class="lineno"> 1507</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l01508" name="l01508"></a><span class="lineno"> 1508</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01509" name="l01509"></a><span class="lineno"> 1509</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01510" name="l01510"></a><span class="lineno"> 1510</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01511" name="l01511"></a><span class="lineno"> 1511</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ANORM</a>,</div>
+<div class="line"><a id="l01512" name="l01512"></a><span class="lineno"> 1512</span>         <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">RCOND</a>,</div>
+<div class="line"><a id="l01513" name="l01513"></a><span class="lineno"> 1513</span>         <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">WORK</a>,</div>
+<div class="line"><a id="l01514" name="l01514"></a><span class="lineno"> 1514</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LWORK</a>,</div>
+<div class="line"><a id="l01515" name="l01515"></a><span class="lineno"> 1515</span>         <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IWORK</a>,</div>
+<div class="line"><a id="l01516" name="l01516"></a><span class="lineno"> 1516</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LIWORK</a>,</div>
+<div class="line"><a id="l01517" name="l01517"></a><span class="lineno"> 1517</span>         <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>)</div>
+<div class="line"><a id="l01518" name="l01518"></a><span class="lineno"> 1518</span>  {</div>
+<div class="line"><a id="l01519" name="l01519"></a><span class="lineno"> 1519</span>    <a class="code hl_function" href="namespacedftfe.html#a9bd6a7d349646376a1d62ba9decf7212">pspocon_</a>(uplo,</div>
+<div class="line"><a id="l01520" name="l01520"></a><span class="lineno"> 1520</span>             N,</div>
+<div class="line"><a id="l01521" name="l01521"></a><span class="lineno"> 1521</span>             A,</div>
+<div class="line"><a id="l01522" name="l01522"></a><span class="lineno"> 1522</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01523" name="l01523"></a><span class="lineno"> 1523</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01524" name="l01524"></a><span class="lineno"> 1524</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01525" name="l01525"></a><span class="lineno"> 1525</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ANORM</a>,</div>
+<div class="line"><a id="l01526" name="l01526"></a><span class="lineno"> 1526</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">RCOND</a>,</div>
+<div class="line"><a id="l01527" name="l01527"></a><span class="lineno"> 1527</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">WORK</a>,</div>
+<div class="line"><a id="l01528" name="l01528"></a><span class="lineno"> 1528</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LWORK</a>,</div>
+<div class="line"><a id="l01529" name="l01529"></a><span class="lineno"> 1529</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IWORK</a>,</div>
+<div class="line"><a id="l01530" name="l01530"></a><span class="lineno"> 1530</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">LIWORK</a>,</div>
+<div class="line"><a id="l01531" name="l01531"></a><span class="lineno"> 1531</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">INFO</a>);</div>
+<div class="line"><a id="l01532" name="l01532"></a><span class="lineno"> 1532</span>  }</div>
+</div>
+<div class="line"><a id="l01533" name="l01533"></a><span class="lineno"> 1533</span> </div>
+<div class="line"><a id="l01534" name="l01534"></a><span class="lineno"> 1534</span> </div>
+<div class="line"><a id="l01535" name="l01535"></a><span class="lineno"> 1535</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01536" name="l01536"></a><span class="lineno"> 1536</span>  <span class="keyword">inline</span> number</div>
+<div class="foldopen" id="foldopen01537" data-start="{" data-end="}">
+<div class="line"><a id="l01537" name="l01537"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a097c1dee8268bf876a177fa6d43c8fe3"> 1537</a></span>  <a class="code hl_function" href="namespacedftfe.html#a097c1dee8268bf876a177fa6d43c8fe3">plansy</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*norm*/</span>,</div>
+<div class="line"><a id="l01538" name="l01538"></a><span class="lineno"> 1538</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*uplo*/</span>,</div>
+<div class="line"><a id="l01539" name="l01539"></a><span class="lineno"> 1539</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*N*/</span>,</div>
+<div class="line"><a id="l01540" name="l01540"></a><span class="lineno"> 1540</span>         <span class="keyword">const</span> number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01541" name="l01541"></a><span class="lineno"> 1541</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l01542" name="l01542"></a><span class="lineno"> 1542</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l01543" name="l01543"></a><span class="lineno"> 1543</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l01544" name="l01544"></a><span class="lineno"> 1544</span>         number * <span class="comment">/*work*/</span>)</div>
+<div class="line"><a id="l01545" name="l01545"></a><span class="lineno"> 1545</span>  {</div>
+<div class="line"><a id="l01546" name="l01546"></a><span class="lineno"> 1546</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01547" name="l01547"></a><span class="lineno"> 1547</span>  }</div>
+</div>
+<div class="line"><a id="l01548" name="l01548"></a><span class="lineno"> 1548</span> </div>
+<div class="line"><a id="l01549" name="l01549"></a><span class="lineno"> 1549</span>  <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen01550" data-start="{" data-end="}">
+<div class="line"><a id="l01550" name="l01550"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ae0c1473f1b617c8fd4a576670d5c4844"> 1550</a></span>  <a class="code hl_function" href="namespacedftfe.html#a097c1dee8268bf876a177fa6d43c8fe3">plansy</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>,</div>
+<div class="line"><a id="l01551" name="l01551"></a><span class="lineno"> 1551</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l01552" name="l01552"></a><span class="lineno"> 1552</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   N,</div>
+<div class="line"><a id="l01553" name="l01553"></a><span class="lineno"> 1553</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l01554" name="l01554"></a><span class="lineno"> 1554</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01555" name="l01555"></a><span class="lineno"> 1555</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01556" name="l01556"></a><span class="lineno"> 1556</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01557" name="l01557"></a><span class="lineno"> 1557</span>         <span class="keywordtype">double</span> *      work)</div>
+<div class="line"><a id="l01558" name="l01558"></a><span class="lineno"> 1558</span>  {</div>
+<div class="line"><a id="l01559" name="l01559"></a><span class="lineno"> 1559</span>    <span class="keywordflow">return</span> <a class="code hl_function" href="namespacedftfe.html#ab5a9ea1c809dbc2b0b8b432a1b87e27f">pdlansy_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>, uplo, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, work);</div>
+<div class="line"><a id="l01560" name="l01560"></a><span class="lineno"> 1560</span>  }</div>
+</div>
+<div class="line"><a id="l01561" name="l01561"></a><span class="lineno"> 1561</span> </div>
+<div class="line"><a id="l01562" name="l01562"></a><span class="lineno"> 1562</span>  <span class="keyword">inline</span> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen01563" data-start="{" data-end="}">
+<div class="line"><a id="l01563" name="l01563"></a><span class="lineno"><a class="line" href="namespacedftfe.html#adad36b88d98e9f19f2cb68231acf62dd"> 1563</a></span>  <a class="code hl_function" href="namespacedftfe.html#a097c1dee8268bf876a177fa6d43c8fe3">plansy</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>,</div>
+<div class="line"><a id="l01564" name="l01564"></a><span class="lineno"> 1564</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * uplo,</div>
+<div class="line"><a id="l01565" name="l01565"></a><span class="lineno"> 1565</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  N,</div>
+<div class="line"><a id="l01566" name="l01566"></a><span class="lineno"> 1566</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l01567" name="l01567"></a><span class="lineno"> 1567</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01568" name="l01568"></a><span class="lineno"> 1568</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01569" name="l01569"></a><span class="lineno"> 1569</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01570" name="l01570"></a><span class="lineno"> 1570</span>         <span class="keywordtype">float</span> *      work)</div>
+<div class="line"><a id="l01571" name="l01571"></a><span class="lineno"> 1571</span>  {</div>
+<div class="line"><a id="l01572" name="l01572"></a><span class="lineno"> 1572</span>    <span class="keywordflow">return</span> <a class="code hl_function" href="namespacedftfe.html#a619f9a1e5a3dc5e2542db2542ea4159b">pslansy_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>, uplo, N, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, work);</div>
+<div class="line"><a id="l01573" name="l01573"></a><span class="lineno"> 1573</span>  }</div>
+</div>
+<div class="line"><a id="l01574" name="l01574"></a><span class="lineno"> 1574</span> </div>
+<div class="line"><a id="l01575" name="l01575"></a><span class="lineno"> 1575</span> </div>
+<div class="line"><a id="l01576" name="l01576"></a><span class="lineno"> 1576</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01577" name="l01577"></a><span class="lineno"> 1577</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01578" data-start="{" data-end="}">
+<div class="line"><a id="l01578" name="l01578"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aed108ac8e3143e165daa3283371cab92"> 1578</a></span>  <a class="code hl_function" href="namespacedftfe.html#aed108ac8e3143e165daa3283371cab92">pgesv</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l01579" name="l01579"></a><span class="lineno"> 1579</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*nrhs*/</span>,</div>
+<div class="line"><a id="l01580" name="l01580"></a><span class="lineno"> 1580</span>        number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01581" name="l01581"></a><span class="lineno"> 1581</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ia*/</span>,</div>
+<div class="line"><a id="l01582" name="l01582"></a><span class="lineno"> 1582</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ja*/</span>,</div>
+<div class="line"><a id="l01583" name="l01583"></a><span class="lineno"> 1583</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*desca*/</span>,</div>
+<div class="line"><a id="l01584" name="l01584"></a><span class="lineno"> 1584</span>        <span class="keywordtype">int</span> * <span class="comment">/*ipiv*/</span>,</div>
+<div class="line"><a id="l01585" name="l01585"></a><span class="lineno"> 1585</span>        number * <span class="comment">/*B*/</span>,</div>
+<div class="line"><a id="l01586" name="l01586"></a><span class="lineno"> 1586</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ib*/</span>,</div>
+<div class="line"><a id="l01587" name="l01587"></a><span class="lineno"> 1587</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*jb*/</span>,</div>
+<div class="line"><a id="l01588" name="l01588"></a><span class="lineno"> 1588</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*descb*/</span>,</div>
+<div class="line"><a id="l01589" name="l01589"></a><span class="lineno"> 1589</span>        <span class="keywordtype">int</span> * <span class="comment">/*info*/</span>)</div>
+<div class="line"><a id="l01590" name="l01590"></a><span class="lineno"> 1590</span>  {</div>
+<div class="line"><a id="l01591" name="l01591"></a><span class="lineno"> 1591</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01592" name="l01592"></a><span class="lineno"> 1592</span>  }</div>
+</div>
+<div class="line"><a id="l01593" name="l01593"></a><span class="lineno"> 1593</span> </div>
+<div class="line"><a id="l01594" name="l01594"></a><span class="lineno"> 1594</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01595" data-start="{" data-end="}">
+<div class="line"><a id="l01595" name="l01595"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a43ed640aef24c39d75b50e56a9973306"> 1595</a></span>  <a class="code hl_function" href="namespacedftfe.html#aed108ac8e3143e165daa3283371cab92">pgesv</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l01596" name="l01596"></a><span class="lineno"> 1596</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>,</div>
+<div class="line"><a id="l01597" name="l01597"></a><span class="lineno"> 1597</span>        <span class="keywordtype">double</span> *   A,</div>
+<div class="line"><a id="l01598" name="l01598"></a><span class="lineno"> 1598</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01599" name="l01599"></a><span class="lineno"> 1599</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01600" name="l01600"></a><span class="lineno"> 1600</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01601" name="l01601"></a><span class="lineno"> 1601</span>        <span class="keywordtype">int</span> *      ipiv,</div>
+<div class="line"><a id="l01602" name="l01602"></a><span class="lineno"> 1602</span>        <span class="keywordtype">double</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01603" name="l01603"></a><span class="lineno"> 1603</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l01604" name="l01604"></a><span class="lineno"> 1604</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l01605" name="l01605"></a><span class="lineno"> 1605</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l01606" name="l01606"></a><span class="lineno"> 1606</span>        <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l01607" name="l01607"></a><span class="lineno"> 1607</span>  {</div>
+<div class="line"><a id="l01608" name="l01608"></a><span class="lineno"> 1608</span>    <a class="code hl_function" href="namespacedftfe.html#a24d2ddff1d3f167c76d65b35a5e5b6b8">pdgesv_</a>(n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, ipiv, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01609" name="l01609"></a><span class="lineno"> 1609</span>  }</div>
+</div>
+<div class="line"><a id="l01610" name="l01610"></a><span class="lineno"> 1610</span> </div>
+<div class="line"><a id="l01611" name="l01611"></a><span class="lineno"> 1611</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01612" data-start="{" data-end="}">
+<div class="line"><a id="l01612" name="l01612"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af7b90ddff0648b33530802fe0e185940"> 1612</a></span>  <a class="code hl_function" href="namespacedftfe.html#aed108ac8e3143e165daa3283371cab92">pgesv</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *n,</div>
+<div class="line"><a id="l01613" name="l01613"></a><span class="lineno"> 1613</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>,</div>
+<div class="line"><a id="l01614" name="l01614"></a><span class="lineno"> 1614</span>        <span class="keywordtype">float</span> *    A,</div>
+<div class="line"><a id="l01615" name="l01615"></a><span class="lineno"> 1615</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01616" name="l01616"></a><span class="lineno"> 1616</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01617" name="l01617"></a><span class="lineno"> 1617</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01618" name="l01618"></a><span class="lineno"> 1618</span>        <span class="keywordtype">int</span> *      ipiv,</div>
+<div class="line"><a id="l01619" name="l01619"></a><span class="lineno"> 1619</span>        <span class="keywordtype">float</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01620" name="l01620"></a><span class="lineno"> 1620</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l01621" name="l01621"></a><span class="lineno"> 1621</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l01622" name="l01622"></a><span class="lineno"> 1622</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l01623" name="l01623"></a><span class="lineno"> 1623</span>        <span class="keywordtype">int</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l01624" name="l01624"></a><span class="lineno"> 1624</span>  {</div>
+<div class="line"><a id="l01625" name="l01625"></a><span class="lineno"> 1625</span>    <a class="code hl_function" href="namespacedftfe.html#aef3583562b2a9bb4a4470be8bf13927e">psgesv_</a>(n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, ipiv, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01626" name="l01626"></a><span class="lineno"> 1626</span>  }</div>
+</div>
+<div class="line"><a id="l01627" name="l01627"></a><span class="lineno"> 1627</span> </div>
+<div class="line"><a id="l01628" name="l01628"></a><span class="lineno"> 1628</span> </div>
+<div class="line"><a id="l01629" name="l01629"></a><span class="lineno"> 1629</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01630" name="l01630"></a><span class="lineno"> 1630</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01631" data-start="{" data-end="}">
+<div class="line"><a id="l01631" name="l01631"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a8d336cef46adcf6849917899962d692d"> 1631</a></span>  <a class="code hl_function" href="namespacedftfe.html#a8d336cef46adcf6849917899962d692d">pgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*transa*/</span>,</div>
+<div class="line"><a id="l01632" name="l01632"></a><span class="lineno"> 1632</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*transb*/</span>,</div>
+<div class="line"><a id="l01633" name="l01633"></a><span class="lineno"> 1633</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l01634" name="l01634"></a><span class="lineno"> 1634</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l01635" name="l01635"></a><span class="lineno"> 1635</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*k*/</span>,</div>
+<div class="line"><a id="l01636" name="l01636"></a><span class="lineno"> 1636</span>        <span class="keyword">const</span> number * <span class="comment">/*alpha*/</span>,</div>
+<div class="line"><a id="l01637" name="l01637"></a><span class="lineno"> 1637</span>        <span class="keyword">const</span> number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01638" name="l01638"></a><span class="lineno"> 1638</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l01639" name="l01639"></a><span class="lineno"> 1639</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l01640" name="l01640"></a><span class="lineno"> 1640</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l01641" name="l01641"></a><span class="lineno"> 1641</span>        <span class="keyword">const</span> number * <span class="comment">/*B*/</span>,</div>
+<div class="line"><a id="l01642" name="l01642"></a><span class="lineno"> 1642</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IB*/</span>,</div>
+<div class="line"><a id="l01643" name="l01643"></a><span class="lineno"> 1643</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JB*/</span>,</div>
+<div class="line"><a id="l01644" name="l01644"></a><span class="lineno"> 1644</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCB*/</span>,</div>
+<div class="line"><a id="l01645" name="l01645"></a><span class="lineno"> 1645</span>        <span class="keyword">const</span> number * <span class="comment">/*beta*/</span>,</div>
+<div class="line"><a id="l01646" name="l01646"></a><span class="lineno"> 1646</span>        number * <span class="comment">/*C*/</span>,</div>
+<div class="line"><a id="l01647" name="l01647"></a><span class="lineno"> 1647</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IC*/</span>,</div>
+<div class="line"><a id="l01648" name="l01648"></a><span class="lineno"> 1648</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JC*/</span>,</div>
+<div class="line"><a id="l01649" name="l01649"></a><span class="lineno"> 1649</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCC*/</span>)</div>
+<div class="line"><a id="l01650" name="l01650"></a><span class="lineno"> 1650</span>  {</div>
+<div class="line"><a id="l01651" name="l01651"></a><span class="lineno"> 1651</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01652" name="l01652"></a><span class="lineno"> 1652</span>  }</div>
+</div>
+<div class="line"><a id="l01653" name="l01653"></a><span class="lineno"> 1653</span> </div>
+<div class="line"><a id="l01654" name="l01654"></a><span class="lineno"> 1654</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01655" data-start="{" data-end="}">
+<div class="line"><a id="l01655" name="l01655"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2c210836f55cb564535dad222ae661f7"> 1655</a></span>  <a class="code hl_function" href="namespacedftfe.html#a8d336cef46adcf6849917899962d692d">pgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l01656" name="l01656"></a><span class="lineno"> 1656</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transb</a>,</div>
+<div class="line"><a id="l01657" name="l01657"></a><span class="lineno"> 1657</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l01658" name="l01658"></a><span class="lineno"> 1658</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l01659" name="l01659"></a><span class="lineno"> 1659</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l01660" name="l01660"></a><span class="lineno"> 1660</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l01661" name="l01661"></a><span class="lineno"> 1661</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l01662" name="l01662"></a><span class="lineno"> 1662</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01663" name="l01663"></a><span class="lineno"> 1663</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01664" name="l01664"></a><span class="lineno"> 1664</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01665" name="l01665"></a><span class="lineno"> 1665</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01666" name="l01666"></a><span class="lineno"> 1666</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IB</a>,</div>
+<div class="line"><a id="l01667" name="l01667"></a><span class="lineno"> 1667</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JB</a>,</div>
+<div class="line"><a id="l01668" name="l01668"></a><span class="lineno"> 1668</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCB</a>,</div>
+<div class="line"><a id="l01669" name="l01669"></a><span class="lineno"> 1669</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l01670" name="l01670"></a><span class="lineno"> 1670</span>        <span class="keywordtype">double</span> *      C,</div>
+<div class="line"><a id="l01671" name="l01671"></a><span class="lineno"> 1671</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l01672" name="l01672"></a><span class="lineno"> 1672</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l01673" name="l01673"></a><span class="lineno"> 1673</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>)</div>
+<div class="line"><a id="l01674" name="l01674"></a><span class="lineno"> 1674</span>  {</div>
+<div class="line"><a id="l01675" name="l01675"></a><span class="lineno"> 1675</span>    <a class="code hl_function" href="namespacedftfe.html#afcd4617f3c829f0e97e950caf20324af">pdgemm_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l01676" name="l01676"></a><span class="lineno"> 1676</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transb</a>,</div>
+<div class="line"><a id="l01677" name="l01677"></a><span class="lineno"> 1677</span>            m,</div>
+<div class="line"><a id="l01678" name="l01678"></a><span class="lineno"> 1678</span>            n,</div>
+<div class="line"><a id="l01679" name="l01679"></a><span class="lineno"> 1679</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l01680" name="l01680"></a><span class="lineno"> 1680</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l01681" name="l01681"></a><span class="lineno"> 1681</span>            A,</div>
+<div class="line"><a id="l01682" name="l01682"></a><span class="lineno"> 1682</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01683" name="l01683"></a><span class="lineno"> 1683</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01684" name="l01684"></a><span class="lineno"> 1684</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01685" name="l01685"></a><span class="lineno"> 1685</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01686" name="l01686"></a><span class="lineno"> 1686</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IB</a>,</div>
+<div class="line"><a id="l01687" name="l01687"></a><span class="lineno"> 1687</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JB</a>,</div>
+<div class="line"><a id="l01688" name="l01688"></a><span class="lineno"> 1688</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCB</a>,</div>
+<div class="line"><a id="l01689" name="l01689"></a><span class="lineno"> 1689</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l01690" name="l01690"></a><span class="lineno"> 1690</span>            C,</div>
+<div class="line"><a id="l01691" name="l01691"></a><span class="lineno"> 1691</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l01692" name="l01692"></a><span class="lineno"> 1692</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l01693" name="l01693"></a><span class="lineno"> 1693</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l01694" name="l01694"></a><span class="lineno"> 1694</span>  }</div>
+</div>
+<div class="line"><a id="l01695" name="l01695"></a><span class="lineno"> 1695</span> </div>
+<div class="line"><a id="l01696" name="l01696"></a><span class="lineno"> 1696</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01697" data-start="{" data-end="}">
+<div class="line"><a id="l01697" name="l01697"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a8f4f52028ff3bd8f536c29b24cf3f241"> 1697</a></span>  <a class="code hl_function" href="namespacedftfe.html#a8d336cef46adcf6849917899962d692d">pgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l01698" name="l01698"></a><span class="lineno"> 1698</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transb</a>,</div>
+<div class="line"><a id="l01699" name="l01699"></a><span class="lineno"> 1699</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l01700" name="l01700"></a><span class="lineno"> 1700</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l01701" name="l01701"></a><span class="lineno"> 1701</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l01702" name="l01702"></a><span class="lineno"> 1702</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l01703" name="l01703"></a><span class="lineno"> 1703</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l01704" name="l01704"></a><span class="lineno"> 1704</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01705" name="l01705"></a><span class="lineno"> 1705</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01706" name="l01706"></a><span class="lineno"> 1706</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01707" name="l01707"></a><span class="lineno"> 1707</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01708" name="l01708"></a><span class="lineno"> 1708</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IB</a>,</div>
+<div class="line"><a id="l01709" name="l01709"></a><span class="lineno"> 1709</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JB</a>,</div>
+<div class="line"><a id="l01710" name="l01710"></a><span class="lineno"> 1710</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCB</a>,</div>
+<div class="line"><a id="l01711" name="l01711"></a><span class="lineno"> 1711</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l01712" name="l01712"></a><span class="lineno"> 1712</span>        <span class="keywordtype">float</span> *      C,</div>
+<div class="line"><a id="l01713" name="l01713"></a><span class="lineno"> 1713</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l01714" name="l01714"></a><span class="lineno"> 1714</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l01715" name="l01715"></a><span class="lineno"> 1715</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>)</div>
+<div class="line"><a id="l01716" name="l01716"></a><span class="lineno"> 1716</span>  {</div>
+<div class="line"><a id="l01717" name="l01717"></a><span class="lineno"> 1717</span>    <a class="code hl_function" href="namespacedftfe.html#a712e6c38908c491a443b52778df44966">psgemm_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l01718" name="l01718"></a><span class="lineno"> 1718</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transb</a>,</div>
+<div class="line"><a id="l01719" name="l01719"></a><span class="lineno"> 1719</span>            m,</div>
+<div class="line"><a id="l01720" name="l01720"></a><span class="lineno"> 1720</span>            n,</div>
+<div class="line"><a id="l01721" name="l01721"></a><span class="lineno"> 1721</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l01722" name="l01722"></a><span class="lineno"> 1722</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l01723" name="l01723"></a><span class="lineno"> 1723</span>            A,</div>
+<div class="line"><a id="l01724" name="l01724"></a><span class="lineno"> 1724</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01725" name="l01725"></a><span class="lineno"> 1725</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01726" name="l01726"></a><span class="lineno"> 1726</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01727" name="l01727"></a><span class="lineno"> 1727</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01728" name="l01728"></a><span class="lineno"> 1728</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IB</a>,</div>
+<div class="line"><a id="l01729" name="l01729"></a><span class="lineno"> 1729</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JB</a>,</div>
+<div class="line"><a id="l01730" name="l01730"></a><span class="lineno"> 1730</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCB</a>,</div>
+<div class="line"><a id="l01731" name="l01731"></a><span class="lineno"> 1731</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l01732" name="l01732"></a><span class="lineno"> 1732</span>            C,</div>
+<div class="line"><a id="l01733" name="l01733"></a><span class="lineno"> 1733</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l01734" name="l01734"></a><span class="lineno"> 1734</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l01735" name="l01735"></a><span class="lineno"> 1735</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l01736" name="l01736"></a><span class="lineno"> 1736</span>  }</div>
+</div>
+<div class="line"><a id="l01737" name="l01737"></a><span class="lineno"> 1737</span> </div>
+<div class="line"><a id="l01738" name="l01738"></a><span class="lineno"> 1738</span> </div>
+<div class="line"><a id="l01739" name="l01739"></a><span class="lineno"> 1739</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01740" data-start="{" data-end="}">
+<div class="line"><a id="l01740" name="l01740"></a><span class="lineno"><a class="line" href="namespacedftfe.html#afc75a88042e8f1ee4c221ca9c4df1d41"> 1740</a></span>  <a class="code hl_function" href="namespacedftfe.html#a8d336cef46adcf6849917899962d692d">pgemm</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l01741" name="l01741"></a><span class="lineno"> 1741</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transb</a>,</div>
+<div class="line"><a id="l01742" name="l01742"></a><span class="lineno"> 1742</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 m,</div>
+<div class="line"><a id="l01743" name="l01743"></a><span class="lineno"> 1743</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 n,</div>
+<div class="line"><a id="l01744" name="l01744"></a><span class="lineno"> 1744</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l01745" name="l01745"></a><span class="lineno"> 1745</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l01746" name="l01746"></a><span class="lineno"> 1746</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l01747" name="l01747"></a><span class="lineno"> 1747</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01748" name="l01748"></a><span class="lineno"> 1748</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01749" name="l01749"></a><span class="lineno"> 1749</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01750" name="l01750"></a><span class="lineno"> 1750</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01751" name="l01751"></a><span class="lineno"> 1751</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IB</a>,</div>
+<div class="line"><a id="l01752" name="l01752"></a><span class="lineno"> 1752</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JB</a>,</div>
+<div class="line"><a id="l01753" name="l01753"></a><span class="lineno"> 1753</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCB</a>,</div>
+<div class="line"><a id="l01754" name="l01754"></a><span class="lineno"> 1754</span>        <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l01755" name="l01755"></a><span class="lineno"> 1755</span>        std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l01756" name="l01756"></a><span class="lineno"> 1756</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l01757" name="l01757"></a><span class="lineno"> 1757</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l01758" name="l01758"></a><span class="lineno"> 1758</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>)</div>
+<div class="line"><a id="l01759" name="l01759"></a><span class="lineno"> 1759</span>  {</div>
+<div class="line"><a id="l01760" name="l01760"></a><span class="lineno"> 1760</span>    <a class="code hl_function" href="namespacedftfe.html#ac983f66dcae225deff57ab9240317432">pzgemm_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l01761" name="l01761"></a><span class="lineno"> 1761</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transb</a>,</div>
+<div class="line"><a id="l01762" name="l01762"></a><span class="lineno"> 1762</span>            m,</div>
+<div class="line"><a id="l01763" name="l01763"></a><span class="lineno"> 1763</span>            n,</div>
+<div class="line"><a id="l01764" name="l01764"></a><span class="lineno"> 1764</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">k</a>,</div>
+<div class="line"><a id="l01765" name="l01765"></a><span class="lineno"> 1765</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l01766" name="l01766"></a><span class="lineno"> 1766</span>            A,</div>
+<div class="line"><a id="l01767" name="l01767"></a><span class="lineno"> 1767</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l01768" name="l01768"></a><span class="lineno"> 1768</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l01769" name="l01769"></a><span class="lineno"> 1769</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l01770" name="l01770"></a><span class="lineno"> 1770</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01771" name="l01771"></a><span class="lineno"> 1771</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IB</a>,</div>
+<div class="line"><a id="l01772" name="l01772"></a><span class="lineno"> 1772</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JB</a>,</div>
+<div class="line"><a id="l01773" name="l01773"></a><span class="lineno"> 1773</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCB</a>,</div>
+<div class="line"><a id="l01774" name="l01774"></a><span class="lineno"> 1774</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l01775" name="l01775"></a><span class="lineno"> 1775</span>            C,</div>
+<div class="line"><a id="l01776" name="l01776"></a><span class="lineno"> 1776</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l01777" name="l01777"></a><span class="lineno"> 1777</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l01778" name="l01778"></a><span class="lineno"> 1778</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l01779" name="l01779"></a><span class="lineno"> 1779</span>  }</div>
+</div>
+<div class="line"><a id="l01780" name="l01780"></a><span class="lineno"> 1780</span> </div>
+<div class="line"><a id="l01781" name="l01781"></a><span class="lineno"> 1781</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01782" name="l01782"></a><span class="lineno"> 1782</span>  <span class="keyword">inline</span> number</div>
+<div class="foldopen" id="foldopen01783" data-start="{" data-end="}">
+<div class="line"><a id="l01783" name="l01783"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ad23cd959a767d2f7b4b4aeebe0495138"> 1783</a></span>  <a class="code hl_function" href="namespacedftfe.html#ad23cd959a767d2f7b4b4aeebe0495138">plange</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*norm*/</span>,</div>
+<div class="line"><a id="l01784" name="l01784"></a><span class="lineno"> 1784</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l01785" name="l01785"></a><span class="lineno"> 1785</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l01786" name="l01786"></a><span class="lineno"> 1786</span>         <span class="keyword">const</span> number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01787" name="l01787"></a><span class="lineno"> 1787</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ia*/</span>,</div>
+<div class="line"><a id="l01788" name="l01788"></a><span class="lineno"> 1788</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ja*/</span>,</div>
+<div class="line"><a id="l01789" name="l01789"></a><span class="lineno"> 1789</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*desca*/</span>,</div>
+<div class="line"><a id="l01790" name="l01790"></a><span class="lineno"> 1790</span>         number * <span class="comment">/*work*/</span>)</div>
+<div class="line"><a id="l01791" name="l01791"></a><span class="lineno"> 1791</span>  {</div>
+<div class="line"><a id="l01792" name="l01792"></a><span class="lineno"> 1792</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01793" name="l01793"></a><span class="lineno"> 1793</span>  }</div>
+</div>
+<div class="line"><a id="l01794" name="l01794"></a><span class="lineno"> 1794</span> </div>
+<div class="line"><a id="l01795" name="l01795"></a><span class="lineno"> 1795</span>  <span class="keyword">inline</span> <span class="keywordtype">double</span></div>
+<div class="foldopen" id="foldopen01796" data-start="{" data-end="}">
+<div class="line"><a id="l01796" name="l01796"></a><span class="lineno"><a class="line" href="namespacedftfe.html#abaabb5a8fc7eb54497850ad8c4d52ca5"> 1796</a></span>  <a class="code hl_function" href="namespacedftfe.html#ad23cd959a767d2f7b4b4aeebe0495138">plange</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>,</div>
+<div class="line"><a id="l01797" name="l01797"></a><span class="lineno"> 1797</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l01798" name="l01798"></a><span class="lineno"> 1798</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l01799" name="l01799"></a><span class="lineno"> 1799</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l01800" name="l01800"></a><span class="lineno"> 1800</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01801" name="l01801"></a><span class="lineno"> 1801</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01802" name="l01802"></a><span class="lineno"> 1802</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01803" name="l01803"></a><span class="lineno"> 1803</span>         <span class="keywordtype">double</span> *      work)</div>
+<div class="line"><a id="l01804" name="l01804"></a><span class="lineno"> 1804</span>  {</div>
+<div class="line"><a id="l01805" name="l01805"></a><span class="lineno"> 1805</span>    <span class="keywordflow">return</span> <a class="code hl_function" href="namespacedftfe.html#a129935f715565db171f51520d37c82c4">pdlange_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>, m, n, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, work);</div>
+<div class="line"><a id="l01806" name="l01806"></a><span class="lineno"> 1806</span>  }</div>
+</div>
+<div class="line"><a id="l01807" name="l01807"></a><span class="lineno"> 1807</span> </div>
+<div class="line"><a id="l01808" name="l01808"></a><span class="lineno"> 1808</span>  <span class="keyword">inline</span> <span class="keywordtype">float</span></div>
+<div class="foldopen" id="foldopen01809" data-start="{" data-end="}">
+<div class="line"><a id="l01809" name="l01809"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a6b807efc4c3b3401f93481e7234e0b56"> 1809</a></span>  <a class="code hl_function" href="namespacedftfe.html#ad23cd959a767d2f7b4b4aeebe0495138">plange</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>,</div>
+<div class="line"><a id="l01810" name="l01810"></a><span class="lineno"> 1810</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l01811" name="l01811"></a><span class="lineno"> 1811</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l01812" name="l01812"></a><span class="lineno"> 1812</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l01813" name="l01813"></a><span class="lineno"> 1813</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01814" name="l01814"></a><span class="lineno"> 1814</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01815" name="l01815"></a><span class="lineno"> 1815</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01816" name="l01816"></a><span class="lineno"> 1816</span>         <span class="keywordtype">float</span> *      work)</div>
+<div class="line"><a id="l01817" name="l01817"></a><span class="lineno"> 1817</span>  {</div>
+<div class="line"><a id="l01818" name="l01818"></a><span class="lineno"> 1818</span>    <span class="keywordflow">return</span> <a class="code hl_function" href="namespacedftfe.html#af4b521c6694c2682ef70694b20f8ec6d">pslange_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">norm</a>, m, n, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, work);</div>
+<div class="line"><a id="l01819" name="l01819"></a><span class="lineno"> 1819</span>  }</div>
+</div>
+<div class="line"><a id="l01820" name="l01820"></a><span class="lineno"> 1820</span> </div>
+<div class="line"><a id="l01821" name="l01821"></a><span class="lineno"> 1821</span> </div>
+<div class="line"><a id="l01822" name="l01822"></a><span class="lineno"> 1822</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01823" name="l01823"></a><span class="lineno"> 1823</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01824" data-start="{" data-end="}">
+<div class="line"><a id="l01824" name="l01824"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a9212c7fb18bf41e1c82806c961723eb1"> 1824</a></span>  <a class="code hl_function" href="namespacedftfe.html#a9212c7fb18bf41e1c82806c961723eb1">psyev</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*jobz*/</span>,</div>
+<div class="line"><a id="l01825" name="l01825"></a><span class="lineno"> 1825</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*uplo*/</span>,</div>
+<div class="line"><a id="l01826" name="l01826"></a><span class="lineno"> 1826</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l01827" name="l01827"></a><span class="lineno"> 1827</span>        number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01828" name="l01828"></a><span class="lineno"> 1828</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ia*/</span>,</div>
+<div class="line"><a id="l01829" name="l01829"></a><span class="lineno"> 1829</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ja*/</span>,</div>
+<div class="line"><a id="l01830" name="l01830"></a><span class="lineno"> 1830</span>        <span class="keywordtype">int</span> * <span class="comment">/*desca*/</span>,</div>
+<div class="line"><a id="l01831" name="l01831"></a><span class="lineno"> 1831</span>        number * <span class="comment">/*w*/</span>,</div>
+<div class="line"><a id="l01832" name="l01832"></a><span class="lineno"> 1832</span>        number * <span class="comment">/*z*/</span>,</div>
+<div class="line"><a id="l01833" name="l01833"></a><span class="lineno"> 1833</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*iz*/</span>,</div>
+<div class="line"><a id="l01834" name="l01834"></a><span class="lineno"> 1834</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*jz*/</span>,</div>
+<div class="line"><a id="l01835" name="l01835"></a><span class="lineno"> 1835</span>        <span class="keywordtype">int</span> * <span class="comment">/*descz*/</span>,</div>
+<div class="line"><a id="l01836" name="l01836"></a><span class="lineno"> 1836</span>        number * <span class="comment">/*work*/</span>,</div>
+<div class="line"><a id="l01837" name="l01837"></a><span class="lineno"> 1837</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*lwork*/</span>,</div>
+<div class="line"><a id="l01838" name="l01838"></a><span class="lineno"> 1838</span>        <span class="keywordtype">int</span> * <span class="comment">/*info*/</span>)</div>
+<div class="line"><a id="l01839" name="l01839"></a><span class="lineno"> 1839</span>  {</div>
+<div class="line"><a id="l01840" name="l01840"></a><span class="lineno"> 1840</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01841" name="l01841"></a><span class="lineno"> 1841</span>  }</div>
+</div>
+<div class="line"><a id="l01842" name="l01842"></a><span class="lineno"> 1842</span> </div>
+<div class="line"><a id="l01843" name="l01843"></a><span class="lineno"> 1843</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01844" data-start="{" data-end="}">
+<div class="line"><a id="l01844" name="l01844"></a><span class="lineno"><a class="line" href="namespacedftfe.html#af884916c0085983907eea996a93a03b7"> 1844</a></span>  <a class="code hl_function" href="namespacedftfe.html#a9212c7fb18bf41e1c82806c961723eb1">psyev</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l01845" name="l01845"></a><span class="lineno"> 1845</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> *uplo,</div>
+<div class="line"><a id="l01846" name="l01846"></a><span class="lineno"> 1846</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l01847" name="l01847"></a><span class="lineno"> 1847</span>        <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l01848" name="l01848"></a><span class="lineno"> 1848</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01849" name="l01849"></a><span class="lineno"> 1849</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01850" name="l01850"></a><span class="lineno"> 1850</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01851" name="l01851"></a><span class="lineno"> 1851</span>        <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l01852" name="l01852"></a><span class="lineno"> 1852</span>        <span class="keywordtype">double</span> *    z,</div>
+<div class="line"><a id="l01853" name="l01853"></a><span class="lineno"> 1853</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l01854" name="l01854"></a><span class="lineno"> 1854</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l01855" name="l01855"></a><span class="lineno"> 1855</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l01856" name="l01856"></a><span class="lineno"> 1856</span>        <span class="keywordtype">double</span> *    work,</div>
+<div class="line"><a id="l01857" name="l01857"></a><span class="lineno"> 1857</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l01858" name="l01858"></a><span class="lineno"> 1858</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l01859" name="l01859"></a><span class="lineno"> 1859</span>  {</div>
+<div class="line"><a id="l01860" name="l01860"></a><span class="lineno"> 1860</span>    <a class="code hl_function" href="namespacedftfe.html#aa7486105b406d173f93a86a6cf1eca74">pdsyev_</a>(</div>
+<div class="line"><a id="l01861" name="l01861"></a><span class="lineno"> 1861</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>, uplo, m, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>, z, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>, work, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01862" name="l01862"></a><span class="lineno"> 1862</span>  }</div>
+</div>
+<div class="line"><a id="l01863" name="l01863"></a><span class="lineno"> 1863</span> </div>
+<div class="line"><a id="l01864" name="l01864"></a><span class="lineno"> 1864</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01865" data-start="{" data-end="}">
+<div class="line"><a id="l01865" name="l01865"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a5d0daa3e23f36e0fd27e377764eadf91"> 1865</a></span>  <a class="code hl_function" href="namespacedftfe.html#a9212c7fb18bf41e1c82806c961723eb1">psyev</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l01866" name="l01866"></a><span class="lineno"> 1866</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> *uplo,</div>
+<div class="line"><a id="l01867" name="l01867"></a><span class="lineno"> 1867</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l01868" name="l01868"></a><span class="lineno"> 1868</span>        <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l01869" name="l01869"></a><span class="lineno"> 1869</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01870" name="l01870"></a><span class="lineno"> 1870</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01871" name="l01871"></a><span class="lineno"> 1871</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01872" name="l01872"></a><span class="lineno"> 1872</span>        <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l01873" name="l01873"></a><span class="lineno"> 1873</span>        <span class="keywordtype">float</span> *     z,</div>
+<div class="line"><a id="l01874" name="l01874"></a><span class="lineno"> 1874</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l01875" name="l01875"></a><span class="lineno"> 1875</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l01876" name="l01876"></a><span class="lineno"> 1876</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l01877" name="l01877"></a><span class="lineno"> 1877</span>        <span class="keywordtype">float</span> *     work,</div>
+<div class="line"><a id="l01878" name="l01878"></a><span class="lineno"> 1878</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l01879" name="l01879"></a><span class="lineno"> 1879</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l01880" name="l01880"></a><span class="lineno"> 1880</span>  {</div>
+<div class="line"><a id="l01881" name="l01881"></a><span class="lineno"> 1881</span>    <a class="code hl_function" href="namespacedftfe.html#aafa91b6b369496e0a7507d591ee82705">pssyev_</a>(</div>
+<div class="line"><a id="l01882" name="l01882"></a><span class="lineno"> 1882</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>, uplo, m, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>, z, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>, work, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01883" name="l01883"></a><span class="lineno"> 1883</span>  }</div>
+</div>
+<div class="line"><a id="l01884" name="l01884"></a><span class="lineno"> 1884</span> </div>
+<div class="line"><a id="l01885" name="l01885"></a><span class="lineno"> 1885</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01886" data-start="{" data-end="}">
+<div class="line"><a id="l01886" name="l01886"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ac27316aba8c7537bafd262860944315f"> 1886</a></span>  <a class="code hl_function" href="namespacedftfe.html#a9212c7fb18bf41e1c82806c961723eb1">psyev</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l01887" name="l01887"></a><span class="lineno"> 1887</span>        <span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l01888" name="l01888"></a><span class="lineno"> 1888</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *           m,</div>
+<div class="line"><a id="l01889" name="l01889"></a><span class="lineno"> 1889</span>        std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l01890" name="l01890"></a><span class="lineno"> 1890</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01891" name="l01891"></a><span class="lineno"> 1891</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01892" name="l01892"></a><span class="lineno"> 1892</span>        <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01893" name="l01893"></a><span class="lineno"> 1893</span>        <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l01894" name="l01894"></a><span class="lineno"> 1894</span>        std::complex&lt;double&gt; *z,</div>
+<div class="line"><a id="l01895" name="l01895"></a><span class="lineno"> 1895</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l01896" name="l01896"></a><span class="lineno"> 1896</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l01897" name="l01897"></a><span class="lineno"> 1897</span>        <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l01898" name="l01898"></a><span class="lineno"> 1898</span>        std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l01899" name="l01899"></a><span class="lineno"> 1899</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l01900" name="l01900"></a><span class="lineno"> 1900</span>        <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l01901" name="l01901"></a><span class="lineno"> 1901</span>  {</div>
+<div class="line"><a id="l01902" name="l01902"></a><span class="lineno"> 1902</span>    <a class="code hl_function" href="namespacedftfe.html#a4c528a0b8b8e334819754e69c8481299">pzheev_</a>(</div>
+<div class="line"><a id="l01903" name="l01903"></a><span class="lineno"> 1903</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>, uplo, m, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>, z, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>, work, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l01904" name="l01904"></a><span class="lineno"> 1904</span>  }</div>
+</div>
+<div class="line"><a id="l01905" name="l01905"></a><span class="lineno"> 1905</span> </div>
+<div class="line"><a id="l01906" name="l01906"></a><span class="lineno"> 1906</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01907" name="l01907"></a><span class="lineno"> 1907</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01908" data-start="{" data-end="}">
+<div class="line"><a id="l01908" name="l01908"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ae3cb1e0e295bca56859a16490440a325"> 1908</a></span>  <a class="code hl_function" href="namespacedftfe.html#ae3cb1e0e295bca56859a16490440a325">placpy</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*uplo*/</span>,</div>
+<div class="line"><a id="l01909" name="l01909"></a><span class="lineno"> 1909</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l01910" name="l01910"></a><span class="lineno"> 1910</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l01911" name="l01911"></a><span class="lineno"> 1911</span>         <span class="keyword">const</span> number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01912" name="l01912"></a><span class="lineno"> 1912</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ia*/</span>,</div>
+<div class="line"><a id="l01913" name="l01913"></a><span class="lineno"> 1913</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ja*/</span>,</div>
+<div class="line"><a id="l01914" name="l01914"></a><span class="lineno"> 1914</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*desca*/</span>,</div>
+<div class="line"><a id="l01915" name="l01915"></a><span class="lineno"> 1915</span>         number * <span class="comment">/*B*/</span>,</div>
+<div class="line"><a id="l01916" name="l01916"></a><span class="lineno"> 1916</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ib*/</span>,</div>
+<div class="line"><a id="l01917" name="l01917"></a><span class="lineno"> 1917</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*jb*/</span>,</div>
+<div class="line"><a id="l01918" name="l01918"></a><span class="lineno"> 1918</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*descb*/</span>)</div>
+<div class="line"><a id="l01919" name="l01919"></a><span class="lineno"> 1919</span>  {</div>
+<div class="line"><a id="l01920" name="l01920"></a><span class="lineno"> 1920</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01921" name="l01921"></a><span class="lineno"> 1921</span>  }</div>
+</div>
+<div class="line"><a id="l01922" name="l01922"></a><span class="lineno"> 1922</span> </div>
+<div class="line"><a id="l01923" name="l01923"></a><span class="lineno"> 1923</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01924" data-start="{" data-end="}">
+<div class="line"><a id="l01924" name="l01924"></a><span class="lineno"><a class="line" href="namespacedftfe.html#adfad87ce6d870ce68f891d9f78259f99"> 1924</a></span>  <a class="code hl_function" href="namespacedftfe.html#ae3cb1e0e295bca56859a16490440a325">placpy</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l01925" name="l01925"></a><span class="lineno"> 1925</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l01926" name="l01926"></a><span class="lineno"> 1926</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l01927" name="l01927"></a><span class="lineno"> 1927</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l01928" name="l01928"></a><span class="lineno"> 1928</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01929" name="l01929"></a><span class="lineno"> 1929</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01930" name="l01930"></a><span class="lineno"> 1930</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01931" name="l01931"></a><span class="lineno"> 1931</span>         <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01932" name="l01932"></a><span class="lineno"> 1932</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l01933" name="l01933"></a><span class="lineno"> 1933</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l01934" name="l01934"></a><span class="lineno"> 1934</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>)</div>
+<div class="line"><a id="l01935" name="l01935"></a><span class="lineno"> 1935</span>  {</div>
+<div class="line"><a id="l01936" name="l01936"></a><span class="lineno"> 1936</span>    <a class="code hl_function" href="namespacedftfe.html#af38708a1d214262c1cee343f229abb50">pdlacpy_</a>(uplo, m, n, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>);</div>
+<div class="line"><a id="l01937" name="l01937"></a><span class="lineno"> 1937</span>  }</div>
+</div>
+<div class="line"><a id="l01938" name="l01938"></a><span class="lineno"> 1938</span> </div>
+<div class="line"><a id="l01939" name="l01939"></a><span class="lineno"> 1939</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01940" data-start="{" data-end="}">
+<div class="line"><a id="l01940" name="l01940"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aebf89d4c7cf4bd70b5a00aa17d9fe465"> 1940</a></span>  <a class="code hl_function" href="namespacedftfe.html#ae3cb1e0e295bca56859a16490440a325">placpy</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * uplo,</div>
+<div class="line"><a id="l01941" name="l01941"></a><span class="lineno"> 1941</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l01942" name="l01942"></a><span class="lineno"> 1942</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l01943" name="l01943"></a><span class="lineno"> 1943</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l01944" name="l01944"></a><span class="lineno"> 1944</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01945" name="l01945"></a><span class="lineno"> 1945</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01946" name="l01946"></a><span class="lineno"> 1946</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01947" name="l01947"></a><span class="lineno"> 1947</span>         <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01948" name="l01948"></a><span class="lineno"> 1948</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l01949" name="l01949"></a><span class="lineno"> 1949</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l01950" name="l01950"></a><span class="lineno"> 1950</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>)</div>
+<div class="line"><a id="l01951" name="l01951"></a><span class="lineno"> 1951</span>  {</div>
+<div class="line"><a id="l01952" name="l01952"></a><span class="lineno"> 1952</span>    <a class="code hl_function" href="namespacedftfe.html#a341659efbe4ac80f340443830891e557">pslacpy_</a>(uplo, m, n, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>);</div>
+<div class="line"><a id="l01953" name="l01953"></a><span class="lineno"> 1953</span>  }</div>
+</div>
+<div class="line"><a id="l01954" name="l01954"></a><span class="lineno"> 1954</span> </div>
+<div class="line"><a id="l01955" name="l01955"></a><span class="lineno"> 1955</span> </div>
+<div class="line"><a id="l01956" name="l01956"></a><span class="lineno"> 1956</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l01957" name="l01957"></a><span class="lineno"> 1957</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01958" data-start="{" data-end="}">
+<div class="line"><a id="l01958" name="l01958"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a272ad794eff91576c54c419065248b92"> 1958</a></span>  <a class="code hl_function" href="namespacedftfe.html#a272ad794eff91576c54c419065248b92">pgemr2d</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l01959" name="l01959"></a><span class="lineno"> 1959</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l01960" name="l01960"></a><span class="lineno"> 1960</span>          <span class="keyword">const</span> number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l01961" name="l01961"></a><span class="lineno"> 1961</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ia*/</span>,</div>
+<div class="line"><a id="l01962" name="l01962"></a><span class="lineno"> 1962</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ja*/</span>,</div>
+<div class="line"><a id="l01963" name="l01963"></a><span class="lineno"> 1963</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*desca*/</span>,</div>
+<div class="line"><a id="l01964" name="l01964"></a><span class="lineno"> 1964</span>          number * <span class="comment">/*B*/</span>,</div>
+<div class="line"><a id="l01965" name="l01965"></a><span class="lineno"> 1965</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ib*/</span>,</div>
+<div class="line"><a id="l01966" name="l01966"></a><span class="lineno"> 1966</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*jb*/</span>,</div>
+<div class="line"><a id="l01967" name="l01967"></a><span class="lineno"> 1967</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*descb*/</span>,</div>
+<div class="line"><a id="l01968" name="l01968"></a><span class="lineno"> 1968</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ictxt*/</span>)</div>
+<div class="line"><a id="l01969" name="l01969"></a><span class="lineno"> 1969</span>  {</div>
+<div class="line"><a id="l01970" name="l01970"></a><span class="lineno"> 1970</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l01971" name="l01971"></a><span class="lineno"> 1971</span>  }</div>
+</div>
+<div class="line"><a id="l01972" name="l01972"></a><span class="lineno"> 1972</span> </div>
+<div class="line"><a id="l01973" name="l01973"></a><span class="lineno"> 1973</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01974" data-start="{" data-end="}">
+<div class="line"><a id="l01974" name="l01974"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a0d41de33f389e36adbde65ed72d17080"> 1974</a></span>  <a class="code hl_function" href="namespacedftfe.html#a272ad794eff91576c54c419065248b92">pgemr2d</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l01975" name="l01975"></a><span class="lineno"> 1975</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l01976" name="l01976"></a><span class="lineno"> 1976</span>          <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l01977" name="l01977"></a><span class="lineno"> 1977</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01978" name="l01978"></a><span class="lineno"> 1978</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01979" name="l01979"></a><span class="lineno"> 1979</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01980" name="l01980"></a><span class="lineno"> 1980</span>          <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01981" name="l01981"></a><span class="lineno"> 1981</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l01982" name="l01982"></a><span class="lineno"> 1982</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l01983" name="l01983"></a><span class="lineno"> 1983</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l01984" name="l01984"></a><span class="lineno"> 1984</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>)</div>
+<div class="line"><a id="l01985" name="l01985"></a><span class="lineno"> 1985</span>  {</div>
+<div class="line"><a id="l01986" name="l01986"></a><span class="lineno"> 1986</span>    <a class="code hl_function" href="namespacedftfe.html#ab6a7b32848fa87d641a74bac65272d2b">pdgemr2d_</a>(m, n, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>);</div>
+<div class="line"><a id="l01987" name="l01987"></a><span class="lineno"> 1987</span>  }</div>
+</div>
+<div class="line"><a id="l01988" name="l01988"></a><span class="lineno"> 1988</span> </div>
+<div class="line"><a id="l01989" name="l01989"></a><span class="lineno"> 1989</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen01990" data-start="{" data-end="}">
+<div class="line"><a id="l01990" name="l01990"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a65e5019f3cc820c91a9e14557462eb24"> 1990</a></span>  <a class="code hl_function" href="namespacedftfe.html#a272ad794eff91576c54c419065248b92">pgemr2d</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l01991" name="l01991"></a><span class="lineno"> 1991</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l01992" name="l01992"></a><span class="lineno"> 1992</span>          <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l01993" name="l01993"></a><span class="lineno"> 1993</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l01994" name="l01994"></a><span class="lineno"> 1994</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l01995" name="l01995"></a><span class="lineno"> 1995</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l01996" name="l01996"></a><span class="lineno"> 1996</span>          <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l01997" name="l01997"></a><span class="lineno"> 1997</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l01998" name="l01998"></a><span class="lineno"> 1998</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l01999" name="l01999"></a><span class="lineno"> 1999</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l02000" name="l02000"></a><span class="lineno"> 2000</span>          <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>)</div>
+<div class="line"><a id="l02001" name="l02001"></a><span class="lineno"> 2001</span>  {</div>
+<div class="line"><a id="l02002" name="l02002"></a><span class="lineno"> 2002</span>    <a class="code hl_function" href="namespacedftfe.html#a0f575fdd814ce60d6c1b281159982ff6">psgemr2d_</a>(m, n, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>);</div>
+<div class="line"><a id="l02003" name="l02003"></a><span class="lineno"> 2003</span>  }</div>
+</div>
+<div class="line"><a id="l02004" name="l02004"></a><span class="lineno"> 2004</span> </div>
+<div class="line"><a id="l02005" name="l02005"></a><span class="lineno"> 2005</span> </div>
+<div class="line"><a id="l02006" name="l02006"></a><span class="lineno"> 2006</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l02007" name="l02007"></a><span class="lineno"> 2007</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02008" data-start="{" data-end="}">
+<div class="line"><a id="l02008" name="l02008"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a55e6fd19ddc6233eb3ac483ba1070182"> 2008</a></span>  <a class="code hl_function" href="namespacedftfe.html#a55e6fd19ddc6233eb3ac483ba1070182">plamch</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ictxt*/</span>, <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*cmach*/</span>, number &amp; <span class="comment">/*val*/</span>)</div>
+<div class="line"><a id="l02009" name="l02009"></a><span class="lineno"> 2009</span>  {</div>
+<div class="line"><a id="l02010" name="l02010"></a><span class="lineno"> 2010</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l02011" name="l02011"></a><span class="lineno"> 2011</span>  }</div>
+</div>
+<div class="line"><a id="l02012" name="l02012"></a><span class="lineno"> 2012</span> </div>
+<div class="line"><a id="l02013" name="l02013"></a><span class="lineno"> 2013</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02014" data-start="{" data-end="}">
+<div class="line"><a id="l02014" name="l02014"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ab781cc657bbeef30b13a2d518b791d4c"> 2014</a></span>  <a class="code hl_function" href="namespacedftfe.html#a55e6fd19ddc6233eb3ac483ba1070182">plamch</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>, <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cmach</a>, <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>)</div>
+<div class="line"><a id="l02015" name="l02015"></a><span class="lineno"> 2015</span>  {</div>
+<div class="line"><a id="l02016" name="l02016"></a><span class="lineno"> 2016</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> = <a class="code hl_function" href="namespacedftfe.html#abe6d16eb94b0fae6f7a1d1451c14fc92">pdlamch_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cmach</a>);</div>
+<div class="line"><a id="l02017" name="l02017"></a><span class="lineno"> 2017</span>  }</div>
+</div>
+<div class="line"><a id="l02018" name="l02018"></a><span class="lineno"> 2018</span> </div>
+<div class="line"><a id="l02019" name="l02019"></a><span class="lineno"> 2019</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02020" data-start="{" data-end="}">
+<div class="line"><a id="l02020" name="l02020"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a296ef8e4e175fcafc09da6c7290a9af2"> 2020</a></span>  <a class="code hl_function" href="namespacedftfe.html#a55e6fd19ddc6233eb3ac483ba1070182">plamch</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>, <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cmach</a>, <span class="keywordtype">float</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a>)</div>
+<div class="line"><a id="l02021" name="l02021"></a><span class="lineno"> 2021</span>  {</div>
+<div class="line"><a id="l02022" name="l02022"></a><span class="lineno"> 2022</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">val</a> = <a class="code hl_function" href="namespacedftfe.html#a7c61818e9eb2bdbcfb0d8ebdb1945c12">pslamch_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ictxt</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cmach</a>);</div>
+<div class="line"><a id="l02023" name="l02023"></a><span class="lineno"> 2023</span>  }</div>
+</div>
+<div class="line"><a id="l02024" name="l02024"></a><span class="lineno"> 2024</span> </div>
+<div class="line"><a id="l02025" name="l02025"></a><span class="lineno"> 2025</span> </div>
+<div class="line"><a id="l02026" name="l02026"></a><span class="lineno"> 2026</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l02027" name="l02027"></a><span class="lineno"> 2027</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02028" data-start="{" data-end="}">
+<div class="line"><a id="l02028" name="l02028"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ae6b3f7a14db57859c2170e4989be43a5"> 2028</a></span>  <a class="code hl_function" href="namespacedftfe.html#ae6b3f7a14db57859c2170e4989be43a5">psyevx</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*jobz*/</span>,</div>
+<div class="line"><a id="l02029" name="l02029"></a><span class="lineno"> 2029</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*range*/</span>,</div>
+<div class="line"><a id="l02030" name="l02030"></a><span class="lineno"> 2030</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*uplo*/</span>,</div>
+<div class="line"><a id="l02031" name="l02031"></a><span class="lineno"> 2031</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l02032" name="l02032"></a><span class="lineno"> 2032</span>         number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l02033" name="l02033"></a><span class="lineno"> 2033</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ia*/</span>,</div>
+<div class="line"><a id="l02034" name="l02034"></a><span class="lineno"> 2034</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ja*/</span>,</div>
+<div class="line"><a id="l02035" name="l02035"></a><span class="lineno"> 2035</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*desca*/</span>,</div>
+<div class="line"><a id="l02036" name="l02036"></a><span class="lineno"> 2036</span>         number * <span class="comment">/*VL*/</span>,</div>
+<div class="line"><a id="l02037" name="l02037"></a><span class="lineno"> 2037</span>         number * <span class="comment">/*VU*/</span>,</div>
+<div class="line"><a id="l02038" name="l02038"></a><span class="lineno"> 2038</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*il*/</span>,</div>
+<div class="line"><a id="l02039" name="l02039"></a><span class="lineno"> 2039</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*iu*/</span>,</div>
+<div class="line"><a id="l02040" name="l02040"></a><span class="lineno"> 2040</span>         number * <span class="comment">/*abstol*/</span>,</div>
+<div class="line"><a id="l02041" name="l02041"></a><span class="lineno"> 2041</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l02042" name="l02042"></a><span class="lineno"> 2042</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*nz*/</span>,</div>
+<div class="line"><a id="l02043" name="l02043"></a><span class="lineno"> 2043</span>         number * <span class="comment">/*w*/</span>,</div>
+<div class="line"><a id="l02044" name="l02044"></a><span class="lineno"> 2044</span>         number * <span class="comment">/*orfac*/</span>,</div>
+<div class="line"><a id="l02045" name="l02045"></a><span class="lineno"> 2045</span>         number * <span class="comment">/*Z*/</span>,</div>
+<div class="line"><a id="l02046" name="l02046"></a><span class="lineno"> 2046</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*iz*/</span>,</div>
+<div class="line"><a id="l02047" name="l02047"></a><span class="lineno"> 2047</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*jz*/</span>,</div>
+<div class="line"><a id="l02048" name="l02048"></a><span class="lineno"> 2048</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*descz*/</span>,</div>
+<div class="line"><a id="l02049" name="l02049"></a><span class="lineno"> 2049</span>         number * <span class="comment">/*work*/</span>,</div>
+<div class="line"><a id="l02050" name="l02050"></a><span class="lineno"> 2050</span>         <span class="keywordtype">int</span> * <span class="comment">/*lwork*/</span>,</div>
+<div class="line"><a id="l02051" name="l02051"></a><span class="lineno"> 2051</span>         <span class="keywordtype">int</span> * <span class="comment">/*iwork*/</span>,</div>
+<div class="line"><a id="l02052" name="l02052"></a><span class="lineno"> 2052</span>         <span class="keywordtype">int</span> * <span class="comment">/*liwork*/</span>,</div>
+<div class="line"><a id="l02053" name="l02053"></a><span class="lineno"> 2053</span>         <span class="keywordtype">int</span> * <span class="comment">/*ifail*/</span>,</div>
+<div class="line"><a id="l02054" name="l02054"></a><span class="lineno"> 2054</span>         <span class="keywordtype">int</span> * <span class="comment">/*iclustr*/</span>,</div>
+<div class="line"><a id="l02055" name="l02055"></a><span class="lineno"> 2055</span>         number * <span class="comment">/*gap*/</span>,</div>
+<div class="line"><a id="l02056" name="l02056"></a><span class="lineno"> 2056</span>         <span class="keywordtype">int</span> * <span class="comment">/*info*/</span>)</div>
+<div class="line"><a id="l02057" name="l02057"></a><span class="lineno"> 2057</span>  {</div>
+<div class="line"><a id="l02058" name="l02058"></a><span class="lineno"> 2058</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l02059" name="l02059"></a><span class="lineno"> 2059</span>  }</div>
+</div>
+<div class="line"><a id="l02060" name="l02060"></a><span class="lineno"> 2060</span> </div>
+<div class="line"><a id="l02061" name="l02061"></a><span class="lineno"> 2061</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02062" data-start="{" data-end="}">
+<div class="line"><a id="l02062" name="l02062"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a4dc0fcbc7223c16144ba443a7647f792"> 2062</a></span>  <a class="code hl_function" href="namespacedftfe.html#ae6b3f7a14db57859c2170e4989be43a5">psyevx</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02063" name="l02063"></a><span class="lineno"> 2063</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02064" name="l02064"></a><span class="lineno"> 2064</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *uplo,</div>
+<div class="line"><a id="l02065" name="l02065"></a><span class="lineno"> 2065</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l02066" name="l02066"></a><span class="lineno"> 2066</span>         <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l02067" name="l02067"></a><span class="lineno"> 2067</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02068" name="l02068"></a><span class="lineno"> 2068</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02069" name="l02069"></a><span class="lineno"> 2069</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02070" name="l02070"></a><span class="lineno"> 2070</span>         <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02071" name="l02071"></a><span class="lineno"> 2071</span>         <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02072" name="l02072"></a><span class="lineno"> 2072</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">il</a>,</div>
+<div class="line"><a id="l02073" name="l02073"></a><span class="lineno"> 2073</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02074" name="l02074"></a><span class="lineno"> 2074</span>         <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">abstol</a>,</div>
+<div class="line"><a id="l02075" name="l02075"></a><span class="lineno"> 2075</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l02076" name="l02076"></a><span class="lineno"> 2076</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02077" name="l02077"></a><span class="lineno"> 2077</span>         <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02078" name="l02078"></a><span class="lineno"> 2078</span>         <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orfac</a>,</div>
+<div class="line"><a id="l02079" name="l02079"></a><span class="lineno"> 2079</span>         <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02080" name="l02080"></a><span class="lineno"> 2080</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l02081" name="l02081"></a><span class="lineno"> 2081</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l02082" name="l02082"></a><span class="lineno"> 2082</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l02083" name="l02083"></a><span class="lineno"> 2083</span>         <span class="keywordtype">double</span> *    work,</div>
+<div class="line"><a id="l02084" name="l02084"></a><span class="lineno"> 2084</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02085" name="l02085"></a><span class="lineno"> 2085</span>         <span class="keywordtype">int</span> *       iwork,</div>
+<div class="line"><a id="l02086" name="l02086"></a><span class="lineno"> 2086</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02087" name="l02087"></a><span class="lineno"> 2087</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifail</a>,</div>
+<div class="line"><a id="l02088" name="l02088"></a><span class="lineno"> 2088</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iclustr</a>,</div>
+<div class="line"><a id="l02089" name="l02089"></a><span class="lineno"> 2089</span>         <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gap</a>,</div>
+<div class="line"><a id="l02090" name="l02090"></a><span class="lineno"> 2090</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02091" name="l02091"></a><span class="lineno"> 2091</span>  {</div>
+<div class="line"><a id="l02092" name="l02092"></a><span class="lineno"> 2092</span>    <a class="code hl_function" href="namespacedftfe.html#a10d901b8632df151002719691be7cc6c">pdsyevx_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02093" name="l02093"></a><span class="lineno"> 2093</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02094" name="l02094"></a><span class="lineno"> 2094</span>             uplo,</div>
+<div class="line"><a id="l02095" name="l02095"></a><span class="lineno"> 2095</span>             n,</div>
+<div class="line"><a id="l02096" name="l02096"></a><span class="lineno"> 2096</span>             A,</div>
+<div class="line"><a id="l02097" name="l02097"></a><span class="lineno"> 2097</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02098" name="l02098"></a><span class="lineno"> 2098</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02099" name="l02099"></a><span class="lineno"> 2099</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02100" name="l02100"></a><span class="lineno"> 2100</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02101" name="l02101"></a><span class="lineno"> 2101</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02102" name="l02102"></a><span class="lineno"> 2102</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">il</a>,</div>
+<div class="line"><a id="l02103" name="l02103"></a><span class="lineno"> 2103</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02104" name="l02104"></a><span class="lineno"> 2104</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">abstol</a>,</div>
+<div class="line"><a id="l02105" name="l02105"></a><span class="lineno"> 2105</span>             m,</div>
+<div class="line"><a id="l02106" name="l02106"></a><span class="lineno"> 2106</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02107" name="l02107"></a><span class="lineno"> 2107</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02108" name="l02108"></a><span class="lineno"> 2108</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orfac</a>,</div>
+<div class="line"><a id="l02109" name="l02109"></a><span class="lineno"> 2109</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02110" name="l02110"></a><span class="lineno"> 2110</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l02111" name="l02111"></a><span class="lineno"> 2111</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l02112" name="l02112"></a><span class="lineno"> 2112</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l02113" name="l02113"></a><span class="lineno"> 2113</span>             work,</div>
+<div class="line"><a id="l02114" name="l02114"></a><span class="lineno"> 2114</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02115" name="l02115"></a><span class="lineno"> 2115</span>             iwork,</div>
+<div class="line"><a id="l02116" name="l02116"></a><span class="lineno"> 2116</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02117" name="l02117"></a><span class="lineno"> 2117</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifail</a>,</div>
+<div class="line"><a id="l02118" name="l02118"></a><span class="lineno"> 2118</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iclustr</a>,</div>
+<div class="line"><a id="l02119" name="l02119"></a><span class="lineno"> 2119</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gap</a>,</div>
+<div class="line"><a id="l02120" name="l02120"></a><span class="lineno"> 2120</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02121" name="l02121"></a><span class="lineno"> 2121</span>  }</div>
+</div>
+<div class="line"><a id="l02122" name="l02122"></a><span class="lineno"> 2122</span> </div>
+<div class="line"><a id="l02123" name="l02123"></a><span class="lineno"> 2123</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02124" data-start="{" data-end="}">
+<div class="line"><a id="l02124" name="l02124"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a0006c6888819df527ff7b92e4145fdb8"> 2124</a></span>  <a class="code hl_function" href="namespacedftfe.html#ae6b3f7a14db57859c2170e4989be43a5">psyevx</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02125" name="l02125"></a><span class="lineno"> 2125</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02126" name="l02126"></a><span class="lineno"> 2126</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *uplo,</div>
+<div class="line"><a id="l02127" name="l02127"></a><span class="lineno"> 2127</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l02128" name="l02128"></a><span class="lineno"> 2128</span>         <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l02129" name="l02129"></a><span class="lineno"> 2129</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02130" name="l02130"></a><span class="lineno"> 2130</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02131" name="l02131"></a><span class="lineno"> 2131</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02132" name="l02132"></a><span class="lineno"> 2132</span>         <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02133" name="l02133"></a><span class="lineno"> 2133</span>         <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02134" name="l02134"></a><span class="lineno"> 2134</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">il</a>,</div>
+<div class="line"><a id="l02135" name="l02135"></a><span class="lineno"> 2135</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02136" name="l02136"></a><span class="lineno"> 2136</span>         <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">abstol</a>,</div>
+<div class="line"><a id="l02137" name="l02137"></a><span class="lineno"> 2137</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l02138" name="l02138"></a><span class="lineno"> 2138</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02139" name="l02139"></a><span class="lineno"> 2139</span>         <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02140" name="l02140"></a><span class="lineno"> 2140</span>         <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orfac</a>,</div>
+<div class="line"><a id="l02141" name="l02141"></a><span class="lineno"> 2141</span>         <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02142" name="l02142"></a><span class="lineno"> 2142</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l02143" name="l02143"></a><span class="lineno"> 2143</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l02144" name="l02144"></a><span class="lineno"> 2144</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l02145" name="l02145"></a><span class="lineno"> 2145</span>         <span class="keywordtype">float</span> *     work,</div>
+<div class="line"><a id="l02146" name="l02146"></a><span class="lineno"> 2146</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02147" name="l02147"></a><span class="lineno"> 2147</span>         <span class="keywordtype">int</span> *       iwork,</div>
+<div class="line"><a id="l02148" name="l02148"></a><span class="lineno"> 2148</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02149" name="l02149"></a><span class="lineno"> 2149</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifail</a>,</div>
+<div class="line"><a id="l02150" name="l02150"></a><span class="lineno"> 2150</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iclustr</a>,</div>
+<div class="line"><a id="l02151" name="l02151"></a><span class="lineno"> 2151</span>         <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gap</a>,</div>
+<div class="line"><a id="l02152" name="l02152"></a><span class="lineno"> 2152</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02153" name="l02153"></a><span class="lineno"> 2153</span>  {</div>
+<div class="line"><a id="l02154" name="l02154"></a><span class="lineno"> 2154</span>    <a class="code hl_function" href="namespacedftfe.html#af7898cfd26024e906c28470ee08d0bd2">pssyevx_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02155" name="l02155"></a><span class="lineno"> 2155</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02156" name="l02156"></a><span class="lineno"> 2156</span>             uplo,</div>
+<div class="line"><a id="l02157" name="l02157"></a><span class="lineno"> 2157</span>             n,</div>
+<div class="line"><a id="l02158" name="l02158"></a><span class="lineno"> 2158</span>             A,</div>
+<div class="line"><a id="l02159" name="l02159"></a><span class="lineno"> 2159</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02160" name="l02160"></a><span class="lineno"> 2160</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02161" name="l02161"></a><span class="lineno"> 2161</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02162" name="l02162"></a><span class="lineno"> 2162</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02163" name="l02163"></a><span class="lineno"> 2163</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02164" name="l02164"></a><span class="lineno"> 2164</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">il</a>,</div>
+<div class="line"><a id="l02165" name="l02165"></a><span class="lineno"> 2165</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02166" name="l02166"></a><span class="lineno"> 2166</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">abstol</a>,</div>
+<div class="line"><a id="l02167" name="l02167"></a><span class="lineno"> 2167</span>             m,</div>
+<div class="line"><a id="l02168" name="l02168"></a><span class="lineno"> 2168</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02169" name="l02169"></a><span class="lineno"> 2169</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02170" name="l02170"></a><span class="lineno"> 2170</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orfac</a>,</div>
+<div class="line"><a id="l02171" name="l02171"></a><span class="lineno"> 2171</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02172" name="l02172"></a><span class="lineno"> 2172</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l02173" name="l02173"></a><span class="lineno"> 2173</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l02174" name="l02174"></a><span class="lineno"> 2174</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l02175" name="l02175"></a><span class="lineno"> 2175</span>             work,</div>
+<div class="line"><a id="l02176" name="l02176"></a><span class="lineno"> 2176</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02177" name="l02177"></a><span class="lineno"> 2177</span>             iwork,</div>
+<div class="line"><a id="l02178" name="l02178"></a><span class="lineno"> 2178</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02179" name="l02179"></a><span class="lineno"> 2179</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifail</a>,</div>
+<div class="line"><a id="l02180" name="l02180"></a><span class="lineno"> 2180</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iclustr</a>,</div>
+<div class="line"><a id="l02181" name="l02181"></a><span class="lineno"> 2181</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gap</a>,</div>
+<div class="line"><a id="l02182" name="l02182"></a><span class="lineno"> 2182</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02183" name="l02183"></a><span class="lineno"> 2183</span>  }</div>
+</div>
+<div class="line"><a id="l02184" name="l02184"></a><span class="lineno"> 2184</span> </div>
+<div class="line"><a id="l02185" name="l02185"></a><span class="lineno"> 2185</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02186" data-start="{" data-end="}">
+<div class="line"><a id="l02186" name="l02186"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a1a33afc6f2d7c215d7c2d113c37f5301"> 2186</a></span>  <a class="code hl_function" href="namespacedftfe.html#ae6b3f7a14db57859c2170e4989be43a5">psyevx</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02187" name="l02187"></a><span class="lineno"> 2187</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02188" name="l02188"></a><span class="lineno"> 2188</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l02189" name="l02189"></a><span class="lineno"> 2189</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           n,</div>
+<div class="line"><a id="l02190" name="l02190"></a><span class="lineno"> 2190</span>         std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l02191" name="l02191"></a><span class="lineno"> 2191</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02192" name="l02192"></a><span class="lineno"> 2192</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02193" name="l02193"></a><span class="lineno"> 2193</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02194" name="l02194"></a><span class="lineno"> 2194</span>         <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02195" name="l02195"></a><span class="lineno"> 2195</span>         <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02196" name="l02196"></a><span class="lineno"> 2196</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">il</a>,</div>
+<div class="line"><a id="l02197" name="l02197"></a><span class="lineno"> 2197</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02198" name="l02198"></a><span class="lineno"> 2198</span>         <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">abstol</a>,</div>
+<div class="line"><a id="l02199" name="l02199"></a><span class="lineno"> 2199</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           m,</div>
+<div class="line"><a id="l02200" name="l02200"></a><span class="lineno"> 2200</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02201" name="l02201"></a><span class="lineno"> 2201</span>         <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02202" name="l02202"></a><span class="lineno"> 2202</span>         <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orfac</a>,</div>
+<div class="line"><a id="l02203" name="l02203"></a><span class="lineno"> 2203</span>         std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02204" name="l02204"></a><span class="lineno"> 2204</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l02205" name="l02205"></a><span class="lineno"> 2205</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l02206" name="l02206"></a><span class="lineno"> 2206</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l02207" name="l02207"></a><span class="lineno"> 2207</span>         std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l02208" name="l02208"></a><span class="lineno"> 2208</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02209" name="l02209"></a><span class="lineno"> 2209</span>         <span class="keywordtype">int</span> *                 iwork,</div>
+<div class="line"><a id="l02210" name="l02210"></a><span class="lineno"> 2210</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02211" name="l02211"></a><span class="lineno"> 2211</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifail</a>,</div>
+<div class="line"><a id="l02212" name="l02212"></a><span class="lineno"> 2212</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iclustr</a>,</div>
+<div class="line"><a id="l02213" name="l02213"></a><span class="lineno"> 2213</span>         <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gap</a>,</div>
+<div class="line"><a id="l02214" name="l02214"></a><span class="lineno"> 2214</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02215" name="l02215"></a><span class="lineno"> 2215</span>  {</div>
+<div class="line"><a id="l02216" name="l02216"></a><span class="lineno"> 2216</span>    <a class="code hl_function" href="namespacedftfe.html#a53980a0e19402e09d15af41be52cd979">pzheevx_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02217" name="l02217"></a><span class="lineno"> 2217</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02218" name="l02218"></a><span class="lineno"> 2218</span>             uplo,</div>
+<div class="line"><a id="l02219" name="l02219"></a><span class="lineno"> 2219</span>             n,</div>
+<div class="line"><a id="l02220" name="l02220"></a><span class="lineno"> 2220</span>             A,</div>
+<div class="line"><a id="l02221" name="l02221"></a><span class="lineno"> 2221</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02222" name="l02222"></a><span class="lineno"> 2222</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02223" name="l02223"></a><span class="lineno"> 2223</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02224" name="l02224"></a><span class="lineno"> 2224</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02225" name="l02225"></a><span class="lineno"> 2225</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02226" name="l02226"></a><span class="lineno"> 2226</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">il</a>,</div>
+<div class="line"><a id="l02227" name="l02227"></a><span class="lineno"> 2227</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02228" name="l02228"></a><span class="lineno"> 2228</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">abstol</a>,</div>
+<div class="line"><a id="l02229" name="l02229"></a><span class="lineno"> 2229</span>             m,</div>
+<div class="line"><a id="l02230" name="l02230"></a><span class="lineno"> 2230</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02231" name="l02231"></a><span class="lineno"> 2231</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02232" name="l02232"></a><span class="lineno"> 2232</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">orfac</a>,</div>
+<div class="line"><a id="l02233" name="l02233"></a><span class="lineno"> 2233</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02234" name="l02234"></a><span class="lineno"> 2234</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iz</a>,</div>
+<div class="line"><a id="l02235" name="l02235"></a><span class="lineno"> 2235</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jz</a>,</div>
+<div class="line"><a id="l02236" name="l02236"></a><span class="lineno"> 2236</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descz</a>,</div>
+<div class="line"><a id="l02237" name="l02237"></a><span class="lineno"> 2237</span>             work,</div>
+<div class="line"><a id="l02238" name="l02238"></a><span class="lineno"> 2238</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02239" name="l02239"></a><span class="lineno"> 2239</span>             iwork,</div>
+<div class="line"><a id="l02240" name="l02240"></a><span class="lineno"> 2240</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02241" name="l02241"></a><span class="lineno"> 2241</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifail</a>,</div>
+<div class="line"><a id="l02242" name="l02242"></a><span class="lineno"> 2242</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iclustr</a>,</div>
+<div class="line"><a id="l02243" name="l02243"></a><span class="lineno"> 2243</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">gap</a>,</div>
+<div class="line"><a id="l02244" name="l02244"></a><span class="lineno"> 2244</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02245" name="l02245"></a><span class="lineno"> 2245</span>  }</div>
+</div>
+<div class="line"><a id="l02246" name="l02246"></a><span class="lineno"> 2246</span> </div>
+<div class="line"><a id="l02247" name="l02247"></a><span class="lineno"> 2247</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l02248" name="l02248"></a><span class="lineno"> 2248</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02249" data-start="{" data-end="}">
+<div class="line"><a id="l02249" name="l02249"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a78a21f07e26ab56ae98447575766d710"> 2249</a></span>  <a class="code hl_function" href="namespacedftfe.html#a78a21f07e26ab56ae98447575766d710">pgesvd</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*jobu*/</span>,</div>
+<div class="line"><a id="l02250" name="l02250"></a><span class="lineno"> 2250</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*jobvt*/</span>,</div>
+<div class="line"><a id="l02251" name="l02251"></a><span class="lineno"> 2251</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l02252" name="l02252"></a><span class="lineno"> 2252</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l02253" name="l02253"></a><span class="lineno"> 2253</span>         number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l02254" name="l02254"></a><span class="lineno"> 2254</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ia*/</span>,</div>
+<div class="line"><a id="l02255" name="l02255"></a><span class="lineno"> 2255</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ja*/</span>,</div>
+<div class="line"><a id="l02256" name="l02256"></a><span class="lineno"> 2256</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*desca*/</span>,</div>
+<div class="line"><a id="l02257" name="l02257"></a><span class="lineno"> 2257</span>         number * <span class="comment">/*S*/</span>,</div>
+<div class="line"><a id="l02258" name="l02258"></a><span class="lineno"> 2258</span>         number * <span class="comment">/*U*/</span>,</div>
+<div class="line"><a id="l02259" name="l02259"></a><span class="lineno"> 2259</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*iu*/</span>,</div>
+<div class="line"><a id="l02260" name="l02260"></a><span class="lineno"> 2260</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ju*/</span>,</div>
+<div class="line"><a id="l02261" name="l02261"></a><span class="lineno"> 2261</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*descu*/</span>,</div>
+<div class="line"><a id="l02262" name="l02262"></a><span class="lineno"> 2262</span>         number * <span class="comment">/*VT*/</span>,</div>
+<div class="line"><a id="l02263" name="l02263"></a><span class="lineno"> 2263</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ivt*/</span>,</div>
+<div class="line"><a id="l02264" name="l02264"></a><span class="lineno"> 2264</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*jvt*/</span>,</div>
+<div class="line"><a id="l02265" name="l02265"></a><span class="lineno"> 2265</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*descvt*/</span>,</div>
+<div class="line"><a id="l02266" name="l02266"></a><span class="lineno"> 2266</span>         number * <span class="comment">/*work*/</span>,</div>
+<div class="line"><a id="l02267" name="l02267"></a><span class="lineno"> 2267</span>         <span class="keywordtype">int</span> * <span class="comment">/*lwork*/</span>,</div>
+<div class="line"><a id="l02268" name="l02268"></a><span class="lineno"> 2268</span>         <span class="keywordtype">int</span> * <span class="comment">/*info*/</span>)</div>
+<div class="line"><a id="l02269" name="l02269"></a><span class="lineno"> 2269</span>  {</div>
+<div class="line"><a id="l02270" name="l02270"></a><span class="lineno"> 2270</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l02271" name="l02271"></a><span class="lineno"> 2271</span>  }</div>
+</div>
+<div class="line"><a id="l02272" name="l02272"></a><span class="lineno"> 2272</span> </div>
+<div class="line"><a id="l02273" name="l02273"></a><span class="lineno"> 2273</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02274" data-start="{" data-end="}">
+<div class="line"><a id="l02274" name="l02274"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a702d07195b3c4de1fd2fb6edadd45f6b"> 2274</a></span>  <a class="code hl_function" href="namespacedftfe.html#a78a21f07e26ab56ae98447575766d710">pgesvd</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobu</a>,</div>
+<div class="line"><a id="l02275" name="l02275"></a><span class="lineno"> 2275</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobvt</a>,</div>
+<div class="line"><a id="l02276" name="l02276"></a><span class="lineno"> 2276</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l02277" name="l02277"></a><span class="lineno"> 2277</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l02278" name="l02278"></a><span class="lineno"> 2278</span>         <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l02279" name="l02279"></a><span class="lineno"> 2279</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02280" name="l02280"></a><span class="lineno"> 2280</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02281" name="l02281"></a><span class="lineno"> 2281</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02282" name="l02282"></a><span class="lineno"> 2282</span>         <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">S</a>,</div>
+<div class="line"><a id="l02283" name="l02283"></a><span class="lineno"> 2283</span>         <span class="keywordtype">double</span> *    U,</div>
+<div class="line"><a id="l02284" name="l02284"></a><span class="lineno"> 2284</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02285" name="l02285"></a><span class="lineno"> 2285</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ju</a>,</div>
+<div class="line"><a id="l02286" name="l02286"></a><span class="lineno"> 2286</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descu</a>,</div>
+<div class="line"><a id="l02287" name="l02287"></a><span class="lineno"> 2287</span>         <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VT</a>,</div>
+<div class="line"><a id="l02288" name="l02288"></a><span class="lineno"> 2288</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ivt</a>,</div>
+<div class="line"><a id="l02289" name="l02289"></a><span class="lineno"> 2289</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jvt</a>,</div>
+<div class="line"><a id="l02290" name="l02290"></a><span class="lineno"> 2290</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descvt</a>,</div>
+<div class="line"><a id="l02291" name="l02291"></a><span class="lineno"> 2291</span>         <span class="keywordtype">double</span> *    work,</div>
+<div class="line"><a id="l02292" name="l02292"></a><span class="lineno"> 2292</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02293" name="l02293"></a><span class="lineno"> 2293</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02294" name="l02294"></a><span class="lineno"> 2294</span>  {</div>
+<div class="line"><a id="l02295" name="l02295"></a><span class="lineno"> 2295</span>    <a class="code hl_function" href="namespacedftfe.html#a3828b64eb1e8fb649d3c25da1614e384">pdgesvd_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobu</a>,</div>
+<div class="line"><a id="l02296" name="l02296"></a><span class="lineno"> 2296</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobvt</a>,</div>
+<div class="line"><a id="l02297" name="l02297"></a><span class="lineno"> 2297</span>             m,</div>
+<div class="line"><a id="l02298" name="l02298"></a><span class="lineno"> 2298</span>             n,</div>
+<div class="line"><a id="l02299" name="l02299"></a><span class="lineno"> 2299</span>             A,</div>
+<div class="line"><a id="l02300" name="l02300"></a><span class="lineno"> 2300</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02301" name="l02301"></a><span class="lineno"> 2301</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02302" name="l02302"></a><span class="lineno"> 2302</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02303" name="l02303"></a><span class="lineno"> 2303</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">S</a>,</div>
+<div class="line"><a id="l02304" name="l02304"></a><span class="lineno"> 2304</span>             U,</div>
+<div class="line"><a id="l02305" name="l02305"></a><span class="lineno"> 2305</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02306" name="l02306"></a><span class="lineno"> 2306</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ju</a>,</div>
+<div class="line"><a id="l02307" name="l02307"></a><span class="lineno"> 2307</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descu</a>,</div>
+<div class="line"><a id="l02308" name="l02308"></a><span class="lineno"> 2308</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VT</a>,</div>
+<div class="line"><a id="l02309" name="l02309"></a><span class="lineno"> 2309</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ivt</a>,</div>
+<div class="line"><a id="l02310" name="l02310"></a><span class="lineno"> 2310</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jvt</a>,</div>
+<div class="line"><a id="l02311" name="l02311"></a><span class="lineno"> 2311</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descvt</a>,</div>
+<div class="line"><a id="l02312" name="l02312"></a><span class="lineno"> 2312</span>             work,</div>
+<div class="line"><a id="l02313" name="l02313"></a><span class="lineno"> 2313</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02314" name="l02314"></a><span class="lineno"> 2314</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02315" name="l02315"></a><span class="lineno"> 2315</span>  }</div>
+</div>
+<div class="line"><a id="l02316" name="l02316"></a><span class="lineno"> 2316</span> </div>
+<div class="line"><a id="l02317" name="l02317"></a><span class="lineno"> 2317</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02318" data-start="{" data-end="}">
+<div class="line"><a id="l02318" name="l02318"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ade8c7099b967d41bdd95dc4c2fc6084b"> 2318</a></span>  <a class="code hl_function" href="namespacedftfe.html#a78a21f07e26ab56ae98447575766d710">pgesvd</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobu</a>,</div>
+<div class="line"><a id="l02319" name="l02319"></a><span class="lineno"> 2319</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobvt</a>,</div>
+<div class="line"><a id="l02320" name="l02320"></a><span class="lineno"> 2320</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l02321" name="l02321"></a><span class="lineno"> 2321</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l02322" name="l02322"></a><span class="lineno"> 2322</span>         <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l02323" name="l02323"></a><span class="lineno"> 2323</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02324" name="l02324"></a><span class="lineno"> 2324</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02325" name="l02325"></a><span class="lineno"> 2325</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02326" name="l02326"></a><span class="lineno"> 2326</span>         <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">S</a>,</div>
+<div class="line"><a id="l02327" name="l02327"></a><span class="lineno"> 2327</span>         <span class="keywordtype">float</span> *     U,</div>
+<div class="line"><a id="l02328" name="l02328"></a><span class="lineno"> 2328</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02329" name="l02329"></a><span class="lineno"> 2329</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ju</a>,</div>
+<div class="line"><a id="l02330" name="l02330"></a><span class="lineno"> 2330</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descu</a>,</div>
+<div class="line"><a id="l02331" name="l02331"></a><span class="lineno"> 2331</span>         <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VT</a>,</div>
+<div class="line"><a id="l02332" name="l02332"></a><span class="lineno"> 2332</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ivt</a>,</div>
+<div class="line"><a id="l02333" name="l02333"></a><span class="lineno"> 2333</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jvt</a>,</div>
+<div class="line"><a id="l02334" name="l02334"></a><span class="lineno"> 2334</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descvt</a>,</div>
+<div class="line"><a id="l02335" name="l02335"></a><span class="lineno"> 2335</span>         <span class="keywordtype">float</span> *     work,</div>
+<div class="line"><a id="l02336" name="l02336"></a><span class="lineno"> 2336</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02337" name="l02337"></a><span class="lineno"> 2337</span>         <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02338" name="l02338"></a><span class="lineno"> 2338</span>  {</div>
+<div class="line"><a id="l02339" name="l02339"></a><span class="lineno"> 2339</span>    <a class="code hl_function" href="namespacedftfe.html#a0e761ff7b7e2af56709a3810a9328c30">psgesvd_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobu</a>,</div>
+<div class="line"><a id="l02340" name="l02340"></a><span class="lineno"> 2340</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobvt</a>,</div>
+<div class="line"><a id="l02341" name="l02341"></a><span class="lineno"> 2341</span>             m,</div>
+<div class="line"><a id="l02342" name="l02342"></a><span class="lineno"> 2342</span>             n,</div>
+<div class="line"><a id="l02343" name="l02343"></a><span class="lineno"> 2343</span>             A,</div>
+<div class="line"><a id="l02344" name="l02344"></a><span class="lineno"> 2344</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02345" name="l02345"></a><span class="lineno"> 2345</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02346" name="l02346"></a><span class="lineno"> 2346</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02347" name="l02347"></a><span class="lineno"> 2347</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">S</a>,</div>
+<div class="line"><a id="l02348" name="l02348"></a><span class="lineno"> 2348</span>             U,</div>
+<div class="line"><a id="l02349" name="l02349"></a><span class="lineno"> 2349</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">iu</a>,</div>
+<div class="line"><a id="l02350" name="l02350"></a><span class="lineno"> 2350</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ju</a>,</div>
+<div class="line"><a id="l02351" name="l02351"></a><span class="lineno"> 2351</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descu</a>,</div>
+<div class="line"><a id="l02352" name="l02352"></a><span class="lineno"> 2352</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VT</a>,</div>
+<div class="line"><a id="l02353" name="l02353"></a><span class="lineno"> 2353</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ivt</a>,</div>
+<div class="line"><a id="l02354" name="l02354"></a><span class="lineno"> 2354</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jvt</a>,</div>
+<div class="line"><a id="l02355" name="l02355"></a><span class="lineno"> 2355</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descvt</a>,</div>
+<div class="line"><a id="l02356" name="l02356"></a><span class="lineno"> 2356</span>             work,</div>
+<div class="line"><a id="l02357" name="l02357"></a><span class="lineno"> 2357</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02358" name="l02358"></a><span class="lineno"> 2358</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02359" name="l02359"></a><span class="lineno"> 2359</span>  }</div>
+</div>
+<div class="line"><a id="l02360" name="l02360"></a><span class="lineno"> 2360</span> </div>
+<div class="line"><a id="l02361" name="l02361"></a><span class="lineno"> 2361</span> </div>
+<div class="line"><a id="l02362" name="l02362"></a><span class="lineno"> 2362</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l02363" name="l02363"></a><span class="lineno"> 2363</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02364" data-start="{" data-end="}">
+<div class="line"><a id="l02364" name="l02364"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a112407716e799336e6b3ad50a5efdfc0"> 2364</a></span>  <a class="code hl_function" href="namespacedftfe.html#a112407716e799336e6b3ad50a5efdfc0">pgels</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*trans*/</span>,</div>
+<div class="line"><a id="l02365" name="l02365"></a><span class="lineno"> 2365</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l02366" name="l02366"></a><span class="lineno"> 2366</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l02367" name="l02367"></a><span class="lineno"> 2367</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*nrhs*/</span>,</div>
+<div class="line"><a id="l02368" name="l02368"></a><span class="lineno"> 2368</span>        number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l02369" name="l02369"></a><span class="lineno"> 2369</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ia*/</span>,</div>
+<div class="line"><a id="l02370" name="l02370"></a><span class="lineno"> 2370</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ja*/</span>,</div>
+<div class="line"><a id="l02371" name="l02371"></a><span class="lineno"> 2371</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*desca*/</span>,</div>
+<div class="line"><a id="l02372" name="l02372"></a><span class="lineno"> 2372</span>        number * <span class="comment">/*B*/</span>,</div>
+<div class="line"><a id="l02373" name="l02373"></a><span class="lineno"> 2373</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*ib*/</span>,</div>
+<div class="line"><a id="l02374" name="l02374"></a><span class="lineno"> 2374</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*jb*/</span>,</div>
+<div class="line"><a id="l02375" name="l02375"></a><span class="lineno"> 2375</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*descb*/</span>,</div>
+<div class="line"><a id="l02376" name="l02376"></a><span class="lineno"> 2376</span>        number * <span class="comment">/*work*/</span>,</div>
+<div class="line"><a id="l02377" name="l02377"></a><span class="lineno"> 2377</span>        <span class="keywordtype">int</span> * <span class="comment">/*lwork*/</span>,</div>
+<div class="line"><a id="l02378" name="l02378"></a><span class="lineno"> 2378</span>        <span class="keywordtype">int</span> * <span class="comment">/*info*/</span>)</div>
+<div class="line"><a id="l02379" name="l02379"></a><span class="lineno"> 2379</span>  {</div>
+<div class="line"><a id="l02380" name="l02380"></a><span class="lineno"> 2380</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l02381" name="l02381"></a><span class="lineno"> 2381</span>  }</div>
+</div>
+<div class="line"><a id="l02382" name="l02382"></a><span class="lineno"> 2382</span> </div>
+<div class="line"><a id="l02383" name="l02383"></a><span class="lineno"> 2383</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02384" data-start="{" data-end="}">
+<div class="line"><a id="l02384" name="l02384"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aea79ff1e095a9afb70318d2735a38f2f"> 2384</a></span>  <a class="code hl_function" href="namespacedftfe.html#a112407716e799336e6b3ad50a5efdfc0">pgels</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">trans</a>,</div>
+<div class="line"><a id="l02385" name="l02385"></a><span class="lineno"> 2385</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l02386" name="l02386"></a><span class="lineno"> 2386</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l02387" name="l02387"></a><span class="lineno"> 2387</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>,</div>
+<div class="line"><a id="l02388" name="l02388"></a><span class="lineno"> 2388</span>        <span class="keywordtype">double</span> *    A,</div>
+<div class="line"><a id="l02389" name="l02389"></a><span class="lineno"> 2389</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02390" name="l02390"></a><span class="lineno"> 2390</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02391" name="l02391"></a><span class="lineno"> 2391</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02392" name="l02392"></a><span class="lineno"> 2392</span>        <span class="keywordtype">double</span> *    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l02393" name="l02393"></a><span class="lineno"> 2393</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l02394" name="l02394"></a><span class="lineno"> 2394</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l02395" name="l02395"></a><span class="lineno"> 2395</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l02396" name="l02396"></a><span class="lineno"> 2396</span>        <span class="keywordtype">double</span> *    work,</div>
+<div class="line"><a id="l02397" name="l02397"></a><span class="lineno"> 2397</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02398" name="l02398"></a><span class="lineno"> 2398</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02399" name="l02399"></a><span class="lineno"> 2399</span>  {</div>
+<div class="line"><a id="l02400" name="l02400"></a><span class="lineno"> 2400</span>    <a class="code hl_function" href="namespacedftfe.html#adaa498bcbb07c15a2d5be67a678b63a0">pdgels_</a>(</div>
+<div class="line"><a id="l02401" name="l02401"></a><span class="lineno"> 2401</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">trans</a>, m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>, work, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02402" name="l02402"></a><span class="lineno"> 2402</span>  }</div>
+</div>
+<div class="line"><a id="l02403" name="l02403"></a><span class="lineno"> 2403</span> </div>
+<div class="line"><a id="l02404" name="l02404"></a><span class="lineno"> 2404</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02405" data-start="{" data-end="}">
+<div class="line"><a id="l02405" name="l02405"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2e5a1f4b7c53f2b2dafa96b49dc13eb8"> 2405</a></span>  <a class="code hl_function" href="namespacedftfe.html#a112407716e799336e6b3ad50a5efdfc0">pgels</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">trans</a>,</div>
+<div class="line"><a id="l02406" name="l02406"></a><span class="lineno"> 2406</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * m,</div>
+<div class="line"><a id="l02407" name="l02407"></a><span class="lineno"> 2407</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * n,</div>
+<div class="line"><a id="l02408" name="l02408"></a><span class="lineno"> 2408</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>,</div>
+<div class="line"><a id="l02409" name="l02409"></a><span class="lineno"> 2409</span>        <span class="keywordtype">float</span> *     A,</div>
+<div class="line"><a id="l02410" name="l02410"></a><span class="lineno"> 2410</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>,</div>
+<div class="line"><a id="l02411" name="l02411"></a><span class="lineno"> 2411</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>,</div>
+<div class="line"><a id="l02412" name="l02412"></a><span class="lineno"> 2412</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>,</div>
+<div class="line"><a id="l02413" name="l02413"></a><span class="lineno"> 2413</span>        <span class="keywordtype">float</span> *     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l02414" name="l02414"></a><span class="lineno"> 2414</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>,</div>
+<div class="line"><a id="l02415" name="l02415"></a><span class="lineno"> 2415</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>,</div>
+<div class="line"><a id="l02416" name="l02416"></a><span class="lineno"> 2416</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>,</div>
+<div class="line"><a id="l02417" name="l02417"></a><span class="lineno"> 2417</span>        <span class="keywordtype">float</span> *     work,</div>
+<div class="line"><a id="l02418" name="l02418"></a><span class="lineno"> 2418</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02419" name="l02419"></a><span class="lineno"> 2419</span>        <span class="keywordtype">int</span> *       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02420" name="l02420"></a><span class="lineno"> 2420</span>  {</div>
+<div class="line"><a id="l02421" name="l02421"></a><span class="lineno"> 2421</span>    <a class="code hl_function" href="namespacedftfe.html#afd819e4e2c97e5a87871f0b3ef4fbf31">psgels_</a>(</div>
+<div class="line"><a id="l02422" name="l02422"></a><span class="lineno"> 2422</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">trans</a>, m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nrhs</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ia</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ja</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">desca</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ib</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jb</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">descb</a>, work, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02423" name="l02423"></a><span class="lineno"> 2423</span>  }</div>
+</div>
+<div class="line"><a id="l02424" name="l02424"></a><span class="lineno"> 2424</span> </div>
+<div class="line"><a id="l02425" name="l02425"></a><span class="lineno"> 2425</span> </div>
+<div class="line"><a id="l02426" name="l02426"></a><span class="lineno"> 2426</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l02427" name="l02427"></a><span class="lineno"> 2427</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02428" data-start="{" data-end="}">
+<div class="line"><a id="l02428" name="l02428"></a><span class="lineno"><a class="line" href="namespacedftfe.html#afdd26b38e3abc3ad89e430d2a53536a7"> 2428</a></span>  <a class="code hl_function" href="namespacedftfe.html#afdd26b38e3abc3ad89e430d2a53536a7">pgeadd</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*transa*/</span>,</div>
+<div class="line"><a id="l02429" name="l02429"></a><span class="lineno"> 2429</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l02430" name="l02430"></a><span class="lineno"> 2430</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l02431" name="l02431"></a><span class="lineno"> 2431</span>         <span class="keyword">const</span> number * <span class="comment">/*alpha*/</span>,</div>
+<div class="line"><a id="l02432" name="l02432"></a><span class="lineno"> 2432</span>         <span class="keyword">const</span> number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l02433" name="l02433"></a><span class="lineno"> 2433</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l02434" name="l02434"></a><span class="lineno"> 2434</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l02435" name="l02435"></a><span class="lineno"> 2435</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l02436" name="l02436"></a><span class="lineno"> 2436</span>         <span class="keyword">const</span> number * <span class="comment">/*beta*/</span>,</div>
+<div class="line"><a id="l02437" name="l02437"></a><span class="lineno"> 2437</span>         number * <span class="comment">/*C*/</span>,</div>
+<div class="line"><a id="l02438" name="l02438"></a><span class="lineno"> 2438</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IC*/</span>,</div>
+<div class="line"><a id="l02439" name="l02439"></a><span class="lineno"> 2439</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JC*/</span>,</div>
+<div class="line"><a id="l02440" name="l02440"></a><span class="lineno"> 2440</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCC*/</span>)</div>
+<div class="line"><a id="l02441" name="l02441"></a><span class="lineno"> 2441</span>  {</div>
+<div class="line"><a id="l02442" name="l02442"></a><span class="lineno"> 2442</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l02443" name="l02443"></a><span class="lineno"> 2443</span>  }</div>
+</div>
+<div class="line"><a id="l02444" name="l02444"></a><span class="lineno"> 2444</span> </div>
+<div class="line"><a id="l02445" name="l02445"></a><span class="lineno"> 2445</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02446" data-start="{" data-end="}">
+<div class="line"><a id="l02446" name="l02446"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a91b91b634ef14b719abdcbef5eaaad96"> 2446</a></span>  <a class="code hl_function" href="namespacedftfe.html#afdd26b38e3abc3ad89e430d2a53536a7">pgeadd</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l02447" name="l02447"></a><span class="lineno"> 2447</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l02448" name="l02448"></a><span class="lineno"> 2448</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l02449" name="l02449"></a><span class="lineno"> 2449</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l02450" name="l02450"></a><span class="lineno"> 2450</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l02451" name="l02451"></a><span class="lineno"> 2451</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02452" name="l02452"></a><span class="lineno"> 2452</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02453" name="l02453"></a><span class="lineno"> 2453</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02454" name="l02454"></a><span class="lineno"> 2454</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l02455" name="l02455"></a><span class="lineno"> 2455</span>         <span class="keywordtype">double</span> *      C,</div>
+<div class="line"><a id="l02456" name="l02456"></a><span class="lineno"> 2456</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l02457" name="l02457"></a><span class="lineno"> 2457</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l02458" name="l02458"></a><span class="lineno"> 2458</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>)</div>
+<div class="line"><a id="l02459" name="l02459"></a><span class="lineno"> 2459</span>  {</div>
+<div class="line"><a id="l02460" name="l02460"></a><span class="lineno"> 2460</span>    <a class="code hl_function" href="namespacedftfe.html#a221815568916358c46a411f2eaf8a622">pdgeadd_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>, m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, C, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l02461" name="l02461"></a><span class="lineno"> 2461</span>  }</div>
+</div>
+<div class="line"><a id="l02462" name="l02462"></a><span class="lineno"> 2462</span> </div>
+<div class="line"><a id="l02463" name="l02463"></a><span class="lineno"> 2463</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02464" data-start="{" data-end="}">
+<div class="line"><a id="l02464" name="l02464"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a84a7dd6cf4fd128ee1d34fb47058b7fe"> 2464</a></span>  <a class="code hl_function" href="namespacedftfe.html#afdd26b38e3abc3ad89e430d2a53536a7">pgeadd</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l02465" name="l02465"></a><span class="lineno"> 2465</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l02466" name="l02466"></a><span class="lineno"> 2466</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l02467" name="l02467"></a><span class="lineno"> 2467</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l02468" name="l02468"></a><span class="lineno"> 2468</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l02469" name="l02469"></a><span class="lineno"> 2469</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02470" name="l02470"></a><span class="lineno"> 2470</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02471" name="l02471"></a><span class="lineno"> 2471</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02472" name="l02472"></a><span class="lineno"> 2472</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l02473" name="l02473"></a><span class="lineno"> 2473</span>         <span class="keywordtype">float</span> *      C,</div>
+<div class="line"><a id="l02474" name="l02474"></a><span class="lineno"> 2474</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l02475" name="l02475"></a><span class="lineno"> 2475</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l02476" name="l02476"></a><span class="lineno"> 2476</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>)</div>
+<div class="line"><a id="l02477" name="l02477"></a><span class="lineno"> 2477</span>  {</div>
+<div class="line"><a id="l02478" name="l02478"></a><span class="lineno"> 2478</span>    <a class="code hl_function" href="namespacedftfe.html#a233629b7a5e4d911de61898d349c6832">psgeadd_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>, m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, C, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l02479" name="l02479"></a><span class="lineno"> 2479</span>  }</div>
+</div>
+<div class="line"><a id="l02480" name="l02480"></a><span class="lineno"> 2480</span> </div>
+<div class="line"><a id="l02481" name="l02481"></a><span class="lineno"> 2481</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02482" data-start="{" data-end="}">
+<div class="line"><a id="l02482" name="l02482"></a><span class="lineno"><a class="line" href="namespacedftfe.html#ad39ada61604562f57251ff1e558715b2"> 2482</a></span>  <a class="code hl_function" href="namespacedftfe.html#afdd26b38e3abc3ad89e430d2a53536a7">pgeadd</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>,</div>
+<div class="line"><a id="l02483" name="l02483"></a><span class="lineno"> 2483</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *                 m,</div>
+<div class="line"><a id="l02484" name="l02484"></a><span class="lineno"> 2484</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *                 n,</div>
+<div class="line"><a id="l02485" name="l02485"></a><span class="lineno"> 2485</span>         <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l02486" name="l02486"></a><span class="lineno"> 2486</span>         <span class="keyword">const</span> std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l02487" name="l02487"></a><span class="lineno"> 2487</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02488" name="l02488"></a><span class="lineno"> 2488</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02489" name="l02489"></a><span class="lineno"> 2489</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02490" name="l02490"></a><span class="lineno"> 2490</span>         <span class="keyword">const</span> std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l02491" name="l02491"></a><span class="lineno"> 2491</span>         std::complex&lt;double&gt; *      C,</div>
+<div class="line"><a id="l02492" name="l02492"></a><span class="lineno"> 2492</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l02493" name="l02493"></a><span class="lineno"> 2493</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l02494" name="l02494"></a><span class="lineno"> 2494</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>)</div>
+<div class="line"><a id="l02495" name="l02495"></a><span class="lineno"> 2495</span>  {</div>
+<div class="line"><a id="l02496" name="l02496"></a><span class="lineno"> 2496</span>    <a class="code hl_function" href="namespacedftfe.html#aaf96e3cb8da123837a2377856357f67e">pzgeadd_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transa</a>, m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, C, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l02497" name="l02497"></a><span class="lineno"> 2497</span>  }</div>
+</div>
+<div class="line"><a id="l02498" name="l02498"></a><span class="lineno"> 2498</span> </div>
+<div class="line"><a id="l02499" name="l02499"></a><span class="lineno"> 2499</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l02500" name="l02500"></a><span class="lineno"> 2500</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02501" data-start="{" data-end="}">
+<div class="line"><a id="l02501" name="l02501"></a><span class="lineno"><a class="line" href="namespacedftfe.html#aaa18ee2e667e738f05105ba1979c395e"> 2501</a></span>  <a class="code hl_function" href="namespacedftfe.html#aaa18ee2e667e738f05105ba1979c395e">ptran</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l02502" name="l02502"></a><span class="lineno"> 2502</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l02503" name="l02503"></a><span class="lineno"> 2503</span>        <span class="keyword">const</span> number * <span class="comment">/*alpha*/</span>,</div>
+<div class="line"><a id="l02504" name="l02504"></a><span class="lineno"> 2504</span>        <span class="keyword">const</span> number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l02505" name="l02505"></a><span class="lineno"> 2505</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l02506" name="l02506"></a><span class="lineno"> 2506</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l02507" name="l02507"></a><span class="lineno"> 2507</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l02508" name="l02508"></a><span class="lineno"> 2508</span>        <span class="keyword">const</span> number * <span class="comment">/*beta*/</span>,</div>
+<div class="line"><a id="l02509" name="l02509"></a><span class="lineno"> 2509</span>        number * <span class="comment">/*C*/</span>,</div>
+<div class="line"><a id="l02510" name="l02510"></a><span class="lineno"> 2510</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IC*/</span>,</div>
+<div class="line"><a id="l02511" name="l02511"></a><span class="lineno"> 2511</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JC*/</span>,</div>
+<div class="line"><a id="l02512" name="l02512"></a><span class="lineno"> 2512</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCC*/</span>)</div>
+<div class="line"><a id="l02513" name="l02513"></a><span class="lineno"> 2513</span>  {</div>
+<div class="line"><a id="l02514" name="l02514"></a><span class="lineno"> 2514</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l02515" name="l02515"></a><span class="lineno"> 2515</span>  }</div>
+</div>
+<div class="line"><a id="l02516" name="l02516"></a><span class="lineno"> 2516</span> </div>
+<div class="line"><a id="l02517" name="l02517"></a><span class="lineno"> 2517</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02518" data-start="{" data-end="}">
+<div class="line"><a id="l02518" name="l02518"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a98685733ad047591946bd51a8844b7e8"> 2518</a></span>  <a class="code hl_function" href="namespacedftfe.html#aaa18ee2e667e738f05105ba1979c395e">ptran</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *   m,</div>
+<div class="line"><a id="l02519" name="l02519"></a><span class="lineno"> 2519</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l02520" name="l02520"></a><span class="lineno"> 2520</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l02521" name="l02521"></a><span class="lineno"> 2521</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *A,</div>
+<div class="line"><a id="l02522" name="l02522"></a><span class="lineno"> 2522</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02523" name="l02523"></a><span class="lineno"> 2523</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02524" name="l02524"></a><span class="lineno"> 2524</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02525" name="l02525"></a><span class="lineno"> 2525</span>        <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l02526" name="l02526"></a><span class="lineno"> 2526</span>        <span class="keywordtype">double</span> *      C,</div>
+<div class="line"><a id="l02527" name="l02527"></a><span class="lineno"> 2527</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l02528" name="l02528"></a><span class="lineno"> 2528</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l02529" name="l02529"></a><span class="lineno"> 2529</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>)</div>
+<div class="line"><a id="l02530" name="l02530"></a><span class="lineno"> 2530</span>  {</div>
+<div class="line"><a id="l02531" name="l02531"></a><span class="lineno"> 2531</span>    <a class="code hl_function" href="namespacedftfe.html#a03f4d6b17504d2d3a551f5d24ecc7f42">pdtran_</a>(m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, C, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l02532" name="l02532"></a><span class="lineno"> 2532</span>  }</div>
+</div>
+<div class="line"><a id="l02533" name="l02533"></a><span class="lineno"> 2533</span> </div>
+<div class="line"><a id="l02534" name="l02534"></a><span class="lineno"> 2534</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02535" data-start="{" data-end="}">
+<div class="line"><a id="l02535" name="l02535"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a7ab71b8b4cfaac911ab85653483f4f16"> 2535</a></span>  <a class="code hl_function" href="namespacedftfe.html#aaa18ee2e667e738f05105ba1979c395e">ptran</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> *  m,</div>
+<div class="line"><a id="l02536" name="l02536"></a><span class="lineno"> 2536</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l02537" name="l02537"></a><span class="lineno"> 2537</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>,</div>
+<div class="line"><a id="l02538" name="l02538"></a><span class="lineno"> 2538</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *A,</div>
+<div class="line"><a id="l02539" name="l02539"></a><span class="lineno"> 2539</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02540" name="l02540"></a><span class="lineno"> 2540</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02541" name="l02541"></a><span class="lineno"> 2541</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02542" name="l02542"></a><span class="lineno"> 2542</span>        <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>,</div>
+<div class="line"><a id="l02543" name="l02543"></a><span class="lineno"> 2543</span>        <span class="keywordtype">float</span> *      C,</div>
+<div class="line"><a id="l02544" name="l02544"></a><span class="lineno"> 2544</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>,</div>
+<div class="line"><a id="l02545" name="l02545"></a><span class="lineno"> 2545</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>,</div>
+<div class="line"><a id="l02546" name="l02546"></a><span class="lineno"> 2546</span>        <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>)</div>
+<div class="line"><a id="l02547" name="l02547"></a><span class="lineno"> 2547</span>  {</div>
+<div class="line"><a id="l02548" name="l02548"></a><span class="lineno"> 2548</span>    <a class="code hl_function" href="namespacedftfe.html#af852f56eb67805d3bda3a2eef708c5bf">pstran_</a>(m, n, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">alpha</a>, A, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">beta</a>, C, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JC</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCC</a>);</div>
+<div class="line"><a id="l02549" name="l02549"></a><span class="lineno"> 2549</span>  }</div>
+</div>
+<div class="line"><a id="l02550" name="l02550"></a><span class="lineno"> 2550</span> </div>
+<div class="line"><a id="l02551" name="l02551"></a><span class="lineno"> 2551</span> </div>
+<div class="line"><a id="l02552" name="l02552"></a><span class="lineno"> 2552</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> number&gt;</div>
+<div class="line"><a id="l02553" name="l02553"></a><span class="lineno"> 2553</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02554" data-start="{" data-end="}">
+<div class="line"><a id="l02554" name="l02554"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a44550e6398adcb9da90a7a65b752f4ee"> 2554</a></span>  <a class="code hl_function" href="namespacedftfe.html#a44550e6398adcb9da90a7a65b752f4ee">psyevr</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*jobz*/</span>,</div>
+<div class="line"><a id="l02555" name="l02555"></a><span class="lineno"> 2555</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*range*/</span>,</div>
+<div class="line"><a id="l02556" name="l02556"></a><span class="lineno"> 2556</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * <span class="comment">/*uplo*/</span>,</div>
+<div class="line"><a id="l02557" name="l02557"></a><span class="lineno"> 2557</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*n*/</span>,</div>
+<div class="line"><a id="l02558" name="l02558"></a><span class="lineno"> 2558</span>         number * <span class="comment">/*A*/</span>,</div>
+<div class="line"><a id="l02559" name="l02559"></a><span class="lineno"> 2559</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IA*/</span>,</div>
+<div class="line"><a id="l02560" name="l02560"></a><span class="lineno"> 2560</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JA*/</span>,</div>
+<div class="line"><a id="l02561" name="l02561"></a><span class="lineno"> 2561</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCA*/</span>,</div>
+<div class="line"><a id="l02562" name="l02562"></a><span class="lineno"> 2562</span>         <span class="keyword">const</span> number * <span class="comment">/*VL*/</span>,</div>
+<div class="line"><a id="l02563" name="l02563"></a><span class="lineno"> 2563</span>         <span class="keyword">const</span> number * <span class="comment">/*VU*/</span>,</div>
+<div class="line"><a id="l02564" name="l02564"></a><span class="lineno"> 2564</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IL*/</span>,</div>
+<div class="line"><a id="l02565" name="l02565"></a><span class="lineno"> 2565</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IU*/</span>,</div>
+<div class="line"><a id="l02566" name="l02566"></a><span class="lineno"> 2566</span>         <span class="keywordtype">int</span> * <span class="comment">/*m*/</span>,</div>
+<div class="line"><a id="l02567" name="l02567"></a><span class="lineno"> 2567</span>         <span class="keywordtype">int</span> * <span class="comment">/*nz*/</span>,</div>
+<div class="line"><a id="l02568" name="l02568"></a><span class="lineno"> 2568</span>         number * <span class="comment">/*w*/</span>,</div>
+<div class="line"><a id="l02569" name="l02569"></a><span class="lineno"> 2569</span>         number * <span class="comment">/*Z*/</span>,</div>
+<div class="line"><a id="l02570" name="l02570"></a><span class="lineno"> 2570</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*IZ*/</span>,</div>
+<div class="line"><a id="l02571" name="l02571"></a><span class="lineno"> 2571</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*JZ*/</span>,</div>
+<div class="line"><a id="l02572" name="l02572"></a><span class="lineno"> 2572</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> * <span class="comment">/*DESCZ*/</span>,</div>
+<div class="line"><a id="l02573" name="l02573"></a><span class="lineno"> 2573</span>         number * <span class="comment">/*work*/</span>,</div>
+<div class="line"><a id="l02574" name="l02574"></a><span class="lineno"> 2574</span>         <span class="keywordtype">int</span> * <span class="comment">/*lwork*/</span>,</div>
+<div class="line"><a id="l02575" name="l02575"></a><span class="lineno"> 2575</span>         <span class="keywordtype">int</span> * <span class="comment">/*iwork*/</span>,</div>
+<div class="line"><a id="l02576" name="l02576"></a><span class="lineno"> 2576</span>         <span class="keywordtype">int</span> * <span class="comment">/*liwork*/</span>,</div>
+<div class="line"><a id="l02577" name="l02577"></a><span class="lineno"> 2577</span>         <span class="keywordtype">int</span> * <span class="comment">/*info*/</span>)</div>
+<div class="line"><a id="l02578" name="l02578"></a><span class="lineno"> 2578</span>  {</div>
+<div class="line"><a id="l02579" name="l02579"></a><span class="lineno"> 2579</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AssertThrow</a>(<span class="keyword">false</span>, dealii::ExcNotImplemented());</div>
+<div class="line"><a id="l02580" name="l02580"></a><span class="lineno"> 2580</span>  }</div>
+</div>
+<div class="line"><a id="l02581" name="l02581"></a><span class="lineno"> 2581</span> </div>
+<div class="line"><a id="l02582" name="l02582"></a><span class="lineno"> 2582</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02583" data-start="{" data-end="}">
+<div class="line"><a id="l02583" name="l02583"></a><span class="lineno"><a class="line" href="namespacedftfe.html#acd965b3bbe4dde64598a6ed3dc46e5b8"> 2583</a></span>  <a class="code hl_function" href="namespacedftfe.html#a44550e6398adcb9da90a7a65b752f4ee">psyevr</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02584" name="l02584"></a><span class="lineno"> 2584</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02585" name="l02585"></a><span class="lineno"> 2585</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *  uplo,</div>
+<div class="line"><a id="l02586" name="l02586"></a><span class="lineno"> 2586</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   n,</div>
+<div class="line"><a id="l02587" name="l02587"></a><span class="lineno"> 2587</span>         <span class="keywordtype">double</span> *      A,</div>
+<div class="line"><a id="l02588" name="l02588"></a><span class="lineno"> 2588</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02589" name="l02589"></a><span class="lineno"> 2589</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02590" name="l02590"></a><span class="lineno"> 2590</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02591" name="l02591"></a><span class="lineno"> 2591</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02592" name="l02592"></a><span class="lineno"> 2592</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02593" name="l02593"></a><span class="lineno"> 2593</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IL</a>,</div>
+<div class="line"><a id="l02594" name="l02594"></a><span class="lineno"> 2594</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IU</a>,</div>
+<div class="line"><a id="l02595" name="l02595"></a><span class="lineno"> 2595</span>         <span class="keywordtype">int</span> *         m,</div>
+<div class="line"><a id="l02596" name="l02596"></a><span class="lineno"> 2596</span>         <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02597" name="l02597"></a><span class="lineno"> 2597</span>         <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02598" name="l02598"></a><span class="lineno"> 2598</span>         <span class="keywordtype">double</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02599" name="l02599"></a><span class="lineno"> 2599</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IZ</a>,</div>
+<div class="line"><a id="l02600" name="l02600"></a><span class="lineno"> 2600</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JZ</a>,</div>
+<div class="line"><a id="l02601" name="l02601"></a><span class="lineno"> 2601</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCZ</a>,</div>
+<div class="line"><a id="l02602" name="l02602"></a><span class="lineno"> 2602</span>         <span class="keywordtype">double</span> *      work,</div>
+<div class="line"><a id="l02603" name="l02603"></a><span class="lineno"> 2603</span>         <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02604" name="l02604"></a><span class="lineno"> 2604</span>         <span class="keywordtype">int</span> *         iwork,</div>
+<div class="line"><a id="l02605" name="l02605"></a><span class="lineno"> 2605</span>         <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02606" name="l02606"></a><span class="lineno"> 2606</span>         <span class="keywordtype">int</span> *         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02607" name="l02607"></a><span class="lineno"> 2607</span>  {</div>
+<div class="line"><a id="l02608" name="l02608"></a><span class="lineno"> 2608</span>    <span class="comment">/*</span></div>
+<div class="line"><a id="l02609" name="l02609"></a><span class="lineno"> 2609</span><span class="comment">     * Netlib ScaLAPACK performs floating point tests (e.g. divide-by-zero)</span></div>
+<div class="line"><a id="l02610" name="l02610"></a><span class="lineno"> 2610</span><span class="comment">     * within the call to pdsyevr causing floating point exceptions to be thrown</span></div>
+<div class="line"><a id="l02611" name="l02611"></a><span class="lineno"> 2611</span><span class="comment">     * (at least in debug mode). Therefore, we wrap the calls to pdsyevr into</span></div>
+<div class="line"><a id="l02612" name="l02612"></a><span class="lineno"> 2612</span><span class="comment">     * the following code to suppress the exception.</span></div>
+<div class="line"><a id="l02613" name="l02613"></a><span class="lineno"> 2613</span><span class="comment">     */</span></div>
+<div class="line"><a id="l02614" name="l02614"></a><span class="lineno"> 2614</span><span class="preprocessor">#ifdef DEAL_II_HAVE_FP_EXCEPTIONS</span></div>
+<div class="line"><a id="l02615" name="l02615"></a><span class="lineno"> 2615</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fenv_t</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fp_exceptions</a>;</div>
+<div class="line"><a id="l02616" name="l02616"></a><span class="lineno"> 2616</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feholdexcept</a>(&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fp_exceptions</a>);</div>
+<div class="line"><a id="l02617" name="l02617"></a><span class="lineno"> 2617</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l02618" name="l02618"></a><span class="lineno"> 2618</span> </div>
+<div class="line"><a id="l02619" name="l02619"></a><span class="lineno"> 2619</span>    <a class="code hl_function" href="namespacedftfe.html#abe69a61918297c8a21e31f773208c864">pdsyevr_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02620" name="l02620"></a><span class="lineno"> 2620</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02621" name="l02621"></a><span class="lineno"> 2621</span>             uplo,</div>
+<div class="line"><a id="l02622" name="l02622"></a><span class="lineno"> 2622</span>             n,</div>
+<div class="line"><a id="l02623" name="l02623"></a><span class="lineno"> 2623</span>             A,</div>
+<div class="line"><a id="l02624" name="l02624"></a><span class="lineno"> 2624</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02625" name="l02625"></a><span class="lineno"> 2625</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02626" name="l02626"></a><span class="lineno"> 2626</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02627" name="l02627"></a><span class="lineno"> 2627</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02628" name="l02628"></a><span class="lineno"> 2628</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02629" name="l02629"></a><span class="lineno"> 2629</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IL</a>,</div>
+<div class="line"><a id="l02630" name="l02630"></a><span class="lineno"> 2630</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IU</a>,</div>
+<div class="line"><a id="l02631" name="l02631"></a><span class="lineno"> 2631</span>             m,</div>
+<div class="line"><a id="l02632" name="l02632"></a><span class="lineno"> 2632</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02633" name="l02633"></a><span class="lineno"> 2633</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02634" name="l02634"></a><span class="lineno"> 2634</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02635" name="l02635"></a><span class="lineno"> 2635</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IZ</a>,</div>
+<div class="line"><a id="l02636" name="l02636"></a><span class="lineno"> 2636</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JZ</a>,</div>
+<div class="line"><a id="l02637" name="l02637"></a><span class="lineno"> 2637</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCZ</a>,</div>
+<div class="line"><a id="l02638" name="l02638"></a><span class="lineno"> 2638</span>             work,</div>
+<div class="line"><a id="l02639" name="l02639"></a><span class="lineno"> 2639</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02640" name="l02640"></a><span class="lineno"> 2640</span>             iwork,</div>
+<div class="line"><a id="l02641" name="l02641"></a><span class="lineno"> 2641</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02642" name="l02642"></a><span class="lineno"> 2642</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02643" name="l02643"></a><span class="lineno"> 2643</span> </div>
+<div class="line"><a id="l02644" name="l02644"></a><span class="lineno"> 2644</span><span class="preprocessor">#ifdef DEAL_II_HAVE_FP_EXCEPTIONS</span></div>
+<div class="line"><a id="l02645" name="l02645"></a><span class="lineno"> 2645</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fesetenv</a>(&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fp_exceptions</a>);</div>
+<div class="line"><a id="l02646" name="l02646"></a><span class="lineno"> 2646</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l02647" name="l02647"></a><span class="lineno"> 2647</span>  }</div>
+</div>
+<div class="line"><a id="l02648" name="l02648"></a><span class="lineno"> 2648</span> </div>
+<div class="line"><a id="l02649" name="l02649"></a><span class="lineno"> 2649</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02650" data-start="{" data-end="}">
+<div class="line"><a id="l02650" name="l02650"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a4b2dcc4078e80bc55b24ff266a1b8f0d"> 2650</a></span>  <a class="code hl_function" href="namespacedftfe.html#a44550e6398adcb9da90a7a65b752f4ee">psyevr</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02651" name="l02651"></a><span class="lineno"> 2651</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02652" name="l02652"></a><span class="lineno"> 2652</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> * uplo,</div>
+<div class="line"><a id="l02653" name="l02653"></a><span class="lineno"> 2653</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  n,</div>
+<div class="line"><a id="l02654" name="l02654"></a><span class="lineno"> 2654</span>         <span class="keywordtype">float</span> *      A,</div>
+<div class="line"><a id="l02655" name="l02655"></a><span class="lineno"> 2655</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02656" name="l02656"></a><span class="lineno"> 2656</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02657" name="l02657"></a><span class="lineno"> 2657</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02658" name="l02658"></a><span class="lineno"> 2658</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02659" name="l02659"></a><span class="lineno"> 2659</span>         <span class="keyword">const</span> <span class="keywordtype">float</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02660" name="l02660"></a><span class="lineno"> 2660</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IL</a>,</div>
+<div class="line"><a id="l02661" name="l02661"></a><span class="lineno"> 2661</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IU</a>,</div>
+<div class="line"><a id="l02662" name="l02662"></a><span class="lineno"> 2662</span>         <span class="keywordtype">int</span> *        m,</div>
+<div class="line"><a id="l02663" name="l02663"></a><span class="lineno"> 2663</span>         <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02664" name="l02664"></a><span class="lineno"> 2664</span>         <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02665" name="l02665"></a><span class="lineno"> 2665</span>         <span class="keywordtype">float</span> *      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02666" name="l02666"></a><span class="lineno"> 2666</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IZ</a>,</div>
+<div class="line"><a id="l02667" name="l02667"></a><span class="lineno"> 2667</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JZ</a>,</div>
+<div class="line"><a id="l02668" name="l02668"></a><span class="lineno"> 2668</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCZ</a>,</div>
+<div class="line"><a id="l02669" name="l02669"></a><span class="lineno"> 2669</span>         <span class="keywordtype">float</span> *      work,</div>
+<div class="line"><a id="l02670" name="l02670"></a><span class="lineno"> 2670</span>         <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02671" name="l02671"></a><span class="lineno"> 2671</span>         <span class="keywordtype">int</span> *        iwork,</div>
+<div class="line"><a id="l02672" name="l02672"></a><span class="lineno"> 2672</span>         <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02673" name="l02673"></a><span class="lineno"> 2673</span>         <span class="keywordtype">int</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02674" name="l02674"></a><span class="lineno"> 2674</span>  {</div>
+<div class="line"><a id="l02675" name="l02675"></a><span class="lineno"> 2675</span>    <span class="comment">/*</span></div>
+<div class="line"><a id="l02676" name="l02676"></a><span class="lineno"> 2676</span><span class="comment">     * Netlib ScaLAPACK performs floating point tests (e.g. divide-by-zero)</span></div>
+<div class="line"><a id="l02677" name="l02677"></a><span class="lineno"> 2677</span><span class="comment">     * within the call to pssyevr causing floating point exceptions to be thrown</span></div>
+<div class="line"><a id="l02678" name="l02678"></a><span class="lineno"> 2678</span><span class="comment">     * (at least in debug mode). Therefore, we wrap the calls to pssyevr into</span></div>
+<div class="line"><a id="l02679" name="l02679"></a><span class="lineno"> 2679</span><span class="comment">     * the following code to suppress the exception.</span></div>
+<div class="line"><a id="l02680" name="l02680"></a><span class="lineno"> 2680</span><span class="comment">     */</span></div>
+<div class="line"><a id="l02681" name="l02681"></a><span class="lineno"> 2681</span><span class="preprocessor">#ifdef DEAL_II_HAVE_FP_EXCEPTIONS</span></div>
+<div class="line"><a id="l02682" name="l02682"></a><span class="lineno"> 2682</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fenv_t</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fp_exceptions</a>;</div>
+<div class="line"><a id="l02683" name="l02683"></a><span class="lineno"> 2683</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feholdexcept</a>(&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fp_exceptions</a>);</div>
+<div class="line"><a id="l02684" name="l02684"></a><span class="lineno"> 2684</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l02685" name="l02685"></a><span class="lineno"> 2685</span> </div>
+<div class="line"><a id="l02686" name="l02686"></a><span class="lineno"> 2686</span>    <a class="code hl_function" href="namespacedftfe.html#accde1d8ea16247a5878e9e56e1fa3ad0">pssyevr_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02687" name="l02687"></a><span class="lineno"> 2687</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02688" name="l02688"></a><span class="lineno"> 2688</span>             uplo,</div>
+<div class="line"><a id="l02689" name="l02689"></a><span class="lineno"> 2689</span>             n,</div>
+<div class="line"><a id="l02690" name="l02690"></a><span class="lineno"> 2690</span>             A,</div>
+<div class="line"><a id="l02691" name="l02691"></a><span class="lineno"> 2691</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02692" name="l02692"></a><span class="lineno"> 2692</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02693" name="l02693"></a><span class="lineno"> 2693</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02694" name="l02694"></a><span class="lineno"> 2694</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02695" name="l02695"></a><span class="lineno"> 2695</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02696" name="l02696"></a><span class="lineno"> 2696</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IL</a>,</div>
+<div class="line"><a id="l02697" name="l02697"></a><span class="lineno"> 2697</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IU</a>,</div>
+<div class="line"><a id="l02698" name="l02698"></a><span class="lineno"> 2698</span>             m,</div>
+<div class="line"><a id="l02699" name="l02699"></a><span class="lineno"> 2699</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02700" name="l02700"></a><span class="lineno"> 2700</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02701" name="l02701"></a><span class="lineno"> 2701</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02702" name="l02702"></a><span class="lineno"> 2702</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IZ</a>,</div>
+<div class="line"><a id="l02703" name="l02703"></a><span class="lineno"> 2703</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JZ</a>,</div>
+<div class="line"><a id="l02704" name="l02704"></a><span class="lineno"> 2704</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCZ</a>,</div>
+<div class="line"><a id="l02705" name="l02705"></a><span class="lineno"> 2705</span>             work,</div>
+<div class="line"><a id="l02706" name="l02706"></a><span class="lineno"> 2706</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02707" name="l02707"></a><span class="lineno"> 2707</span>             iwork,</div>
+<div class="line"><a id="l02708" name="l02708"></a><span class="lineno"> 2708</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02709" name="l02709"></a><span class="lineno"> 2709</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02710" name="l02710"></a><span class="lineno"> 2710</span> </div>
+<div class="line"><a id="l02711" name="l02711"></a><span class="lineno"> 2711</span><span class="preprocessor">#ifdef DEAL_II_HAVE_FP_EXCEPTIONS</span></div>
+<div class="line"><a id="l02712" name="l02712"></a><span class="lineno"> 2712</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fesetenv</a>(&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fp_exceptions</a>);</div>
+<div class="line"><a id="l02713" name="l02713"></a><span class="lineno"> 2713</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l02714" name="l02714"></a><span class="lineno"> 2714</span>  }</div>
+</div>
+<div class="line"><a id="l02715" name="l02715"></a><span class="lineno"> 2715</span> </div>
+<div class="line"><a id="l02716" name="l02716"></a><span class="lineno"> 2716</span>  <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen02717" data-start="{" data-end="}">
+<div class="line"><a id="l02717" name="l02717"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a34d5ce5825e4e308f2b1347788bdbe39"> 2717</a></span>  <a class="code hl_function" href="namespacedftfe.html#a44550e6398adcb9da90a7a65b752f4ee">psyevr</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02718" name="l02718"></a><span class="lineno"> 2718</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02719" name="l02719"></a><span class="lineno"> 2719</span>         <span class="keyword">const</span> <span class="keywordtype">char</span> *          uplo,</div>
+<div class="line"><a id="l02720" name="l02720"></a><span class="lineno"> 2720</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           n,</div>
+<div class="line"><a id="l02721" name="l02721"></a><span class="lineno"> 2721</span>         std::complex&lt;double&gt; *A,</div>
+<div class="line"><a id="l02722" name="l02722"></a><span class="lineno"> 2722</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02723" name="l02723"></a><span class="lineno"> 2723</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02724" name="l02724"></a><span class="lineno"> 2724</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02725" name="l02725"></a><span class="lineno"> 2725</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02726" name="l02726"></a><span class="lineno"> 2726</span>         <span class="keyword">const</span> <span class="keywordtype">double</span> *        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02727" name="l02727"></a><span class="lineno"> 2727</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IL</a>,</div>
+<div class="line"><a id="l02728" name="l02728"></a><span class="lineno"> 2728</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IU</a>,</div>
+<div class="line"><a id="l02729" name="l02729"></a><span class="lineno"> 2729</span>         <span class="keywordtype">int</span> *                 m,</div>
+<div class="line"><a id="l02730" name="l02730"></a><span class="lineno"> 2730</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02731" name="l02731"></a><span class="lineno"> 2731</span>         <span class="keywordtype">double</span> *              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02732" name="l02732"></a><span class="lineno"> 2732</span>         std::complex&lt;double&gt; *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02733" name="l02733"></a><span class="lineno"> 2733</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IZ</a>,</div>
+<div class="line"><a id="l02734" name="l02734"></a><span class="lineno"> 2734</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JZ</a>,</div>
+<div class="line"><a id="l02735" name="l02735"></a><span class="lineno"> 2735</span>         <span class="keyword">const</span> <span class="keywordtype">int</span> *           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCZ</a>,</div>
+<div class="line"><a id="l02736" name="l02736"></a><span class="lineno"> 2736</span>         std::complex&lt;double&gt; *work,</div>
+<div class="line"><a id="l02737" name="l02737"></a><span class="lineno"> 2737</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02738" name="l02738"></a><span class="lineno"> 2738</span>         <span class="keywordtype">int</span> *                 iwork,</div>
+<div class="line"><a id="l02739" name="l02739"></a><span class="lineno"> 2739</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02740" name="l02740"></a><span class="lineno"> 2740</span>         <span class="keywordtype">int</span> *                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>)</div>
+<div class="line"><a id="l02741" name="l02741"></a><span class="lineno"> 2741</span>  {</div>
+<div class="line"><a id="l02742" name="l02742"></a><span class="lineno"> 2742</span>    <span class="comment">/*</span></div>
+<div class="line"><a id="l02743" name="l02743"></a><span class="lineno"> 2743</span><span class="comment">     * Netlib ScaLAPACK performs floating point tests (e.g. divide-by-zero)</span></div>
+<div class="line"><a id="l02744" name="l02744"></a><span class="lineno"> 2744</span><span class="comment">     * within the call to pdsyevr causing floating point exceptions to be thrown</span></div>
+<div class="line"><a id="l02745" name="l02745"></a><span class="lineno"> 2745</span><span class="comment">     * (at least in debug mode). Therefore, we wrap the calls to pdsyevr into</span></div>
+<div class="line"><a id="l02746" name="l02746"></a><span class="lineno"> 2746</span><span class="comment">     * the following code to suppress the exception.</span></div>
+<div class="line"><a id="l02747" name="l02747"></a><span class="lineno"> 2747</span><span class="comment">     */</span></div>
+<div class="line"><a id="l02748" name="l02748"></a><span class="lineno"> 2748</span><span class="preprocessor">#ifdef DEAL_II_HAVE_FP_EXCEPTIONS</span></div>
+<div class="line"><a id="l02749" name="l02749"></a><span class="lineno"> 2749</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fenv_t</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fp_exceptions</a>;</div>
+<div class="line"><a id="l02750" name="l02750"></a><span class="lineno"> 2750</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feholdexcept</a>(&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fp_exceptions</a>);</div>
+<div class="line"><a id="l02751" name="l02751"></a><span class="lineno"> 2751</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l02752" name="l02752"></a><span class="lineno"> 2752</span> </div>
+<div class="line"><a id="l02753" name="l02753"></a><span class="lineno"> 2753</span>    <a class="code hl_function" href="namespacedftfe.html#ae0e0243bcf842451ed42faba81fb2c4a">pzheevr_</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">jobz</a>,</div>
+<div class="line"><a id="l02754" name="l02754"></a><span class="lineno"> 2754</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">range</a>,</div>
+<div class="line"><a id="l02755" name="l02755"></a><span class="lineno"> 2755</span>             uplo,</div>
+<div class="line"><a id="l02756" name="l02756"></a><span class="lineno"> 2756</span>             n,</div>
+<div class="line"><a id="l02757" name="l02757"></a><span class="lineno"> 2757</span>             A,</div>
+<div class="line"><a id="l02758" name="l02758"></a><span class="lineno"> 2758</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IA</a>,</div>
+<div class="line"><a id="l02759" name="l02759"></a><span class="lineno"> 2759</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JA</a>,</div>
+<div class="line"><a id="l02760" name="l02760"></a><span class="lineno"> 2760</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCA</a>,</div>
+<div class="line"><a id="l02761" name="l02761"></a><span class="lineno"> 2761</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VL</a>,</div>
+<div class="line"><a id="l02762" name="l02762"></a><span class="lineno"> 2762</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">VU</a>,</div>
+<div class="line"><a id="l02763" name="l02763"></a><span class="lineno"> 2763</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IL</a>,</div>
+<div class="line"><a id="l02764" name="l02764"></a><span class="lineno"> 2764</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IU</a>,</div>
+<div class="line"><a id="l02765" name="l02765"></a><span class="lineno"> 2765</span>             m,</div>
+<div class="line"><a id="l02766" name="l02766"></a><span class="lineno"> 2766</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nz</a>,</div>
+<div class="line"><a id="l02767" name="l02767"></a><span class="lineno"> 2767</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">w</a>,</div>
+<div class="line"><a id="l02768" name="l02768"></a><span class="lineno"> 2768</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">Z</a>,</div>
+<div class="line"><a id="l02769" name="l02769"></a><span class="lineno"> 2769</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">IZ</a>,</div>
+<div class="line"><a id="l02770" name="l02770"></a><span class="lineno"> 2770</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">JZ</a>,</div>
+<div class="line"><a id="l02771" name="l02771"></a><span class="lineno"> 2771</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DESCZ</a>,</div>
+<div class="line"><a id="l02772" name="l02772"></a><span class="lineno"> 2772</span>             work,</div>
+<div class="line"><a id="l02773" name="l02773"></a><span class="lineno"> 2773</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">lwork</a>,</div>
+<div class="line"><a id="l02774" name="l02774"></a><span class="lineno"> 2774</span>             iwork,</div>
+<div class="line"><a id="l02775" name="l02775"></a><span class="lineno"> 2775</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">liwork</a>,</div>
+<div class="line"><a id="l02776" name="l02776"></a><span class="lineno"> 2776</span>             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">info</a>);</div>
+<div class="line"><a id="l02777" name="l02777"></a><span class="lineno"> 2777</span> </div>
+<div class="line"><a id="l02778" name="l02778"></a><span class="lineno"> 2778</span><span class="preprocessor">#ifdef DEAL_II_HAVE_FP_EXCEPTIONS</span></div>
+<div class="line"><a id="l02779" name="l02779"></a><span class="lineno"> 2779</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fesetenv</a>(&amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fp_exceptions</a>);</div>
+<div class="line"><a id="l02780" name="l02780"></a><span class="lineno"> 2780</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l02781" name="l02781"></a><span class="lineno"> 2781</span>  }</div>
+</div>
+<div class="line"><a id="l02782" name="l02782"></a><span class="lineno"> 2782</span> </div>
+<div class="line"><a id="l02783" name="l02783"></a><span class="lineno"> 2783</span>  <span class="keyword">inline</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen02784" data-start="{" data-end="}">
+<div class="line"><a id="l02784" name="l02784"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a5a9de5077c14618313dfa884a65c59db"> 2784</a></span>  <a class="code hl_function" href="namespacedftfe.html#a5a9de5077c14618313dfa884a65c59db">lworkFromWork</a>(std::vector&lt;double&gt; &amp;work)</div>
+<div class="line"><a id="l02785" name="l02785"></a><span class="lineno"> 2785</span>  {</div>
+<div class="line"><a id="l02786" name="l02786"></a><span class="lineno"> 2786</span>    <span class="keywordflow">return</span> <span class="keyword">static_cast&lt;</span><span class="keywordtype">int</span><span class="keyword">&gt;</span>(work[0]);</div>
+<div class="line"><a id="l02787" name="l02787"></a><span class="lineno"> 2787</span>  }</div>
+</div>
+<div class="line"><a id="l02788" name="l02788"></a><span class="lineno"> 2788</span> </div>
+<div class="line"><a id="l02789" name="l02789"></a><span class="lineno"> 2789</span>  <span class="keyword">inline</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen02790" data-start="{" data-end="}">
+<div class="line"><a id="l02790" name="l02790"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a2bf7d4cacec598f188429ed1518475fb"> 2790</a></span>  <a class="code hl_function" href="namespacedftfe.html#a5a9de5077c14618313dfa884a65c59db">lworkFromWork</a>(std::vector&lt;float&gt; &amp;work)</div>
+<div class="line"><a id="l02791" name="l02791"></a><span class="lineno"> 2791</span>  {</div>
+<div class="line"><a id="l02792" name="l02792"></a><span class="lineno"> 2792</span>    <span class="keywordflow">return</span> <span class="keyword">static_cast&lt;</span><span class="keywordtype">int</span><span class="keyword">&gt;</span>(work[0]);</div>
+<div class="line"><a id="l02793" name="l02793"></a><span class="lineno"> 2793</span>  }</div>
+</div>
+<div class="line"><a id="l02794" name="l02794"></a><span class="lineno"> 2794</span> </div>
+<div class="line"><a id="l02795" name="l02795"></a><span class="lineno"> 2795</span>  <span class="keyword">inline</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen02796" data-start="{" data-end="}">
+<div class="line"><a id="l02796" name="l02796"></a><span class="lineno"><a class="line" href="namespacedftfe.html#a402d4494c85423bbdf6676a14ed42562"> 2796</a></span>  <a class="code hl_function" href="namespacedftfe.html#a5a9de5077c14618313dfa884a65c59db">lworkFromWork</a>(std::vector&lt;std::complex&lt;double&gt;&gt; &amp;work)</div>
+<div class="line"><a id="l02797" name="l02797"></a><span class="lineno"> 2797</span>  {</div>
+<div class="line"><a id="l02798" name="l02798"></a><span class="lineno"> 2798</span>    <span class="keywordflow">return</span> <span class="keyword">static_cast&lt;</span><span class="keywordtype">int</span><span class="keyword">&gt;</span>(work[0].real());</div>
+<div class="line"><a id="l02799" name="l02799"></a><span class="lineno"> 2799</span>  }</div>
+</div>
+<div class="line"><a id="l02800" name="l02800"></a><span class="lineno"> 2800</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l02801" name="l02801"></a><span class="lineno"> 2801</span><span class="preprocessor">#endif </span><span class="comment">// dftfe_scalapack_templates_h</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a002f688ca93979940594131a843fdfd4"><div class="ttname"><a href="namespacedftfe.html#a002f688ca93979940594131a843fdfd4">dftfe::pdgetri_</a></div><div class="ttdeci">void pdgetri_(const int *N, double *A, const int *IA, const int *JA, const int *DESCA, const int *ipiv, double *work, int *lwork, int *iwork, int *liwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a03f4d6b17504d2d3a551f5d24ecc7f42"><div class="ttname"><a href="namespacedftfe.html#a03f4d6b17504d2d3a551f5d24ecc7f42">dftfe::pdtran_</a></div><div class="ttdeci">void pdtran_(const int *m, const int *n, const double *alpha, const double *A, const int *IA, const int *JA, const int *DESCA, const double *beta, double *C, const int *IC, const int *JC, const int *DESCC)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a04e4d97f239e0b9956f4845bee81977e"><div class="ttname"><a href="namespacedftfe.html#a04e4d97f239e0b9956f4845bee81977e">dftfe::Cgerv2d</a></div><div class="ttdeci">void Cgerv2d(int, int, int, number *, int, int, int)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1115</div></div>
+<div class="ttc" id="anamespacedftfe_html_a097c1dee8268bf876a177fa6d43c8fe3"><div class="ttname"><a href="namespacedftfe.html#a097c1dee8268bf876a177fa6d43c8fe3">dftfe::plansy</a></div><div class="ttdeci">number plansy(const char *, const char *, const int *, const number *, const int *, const int *, const int *, number *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1537</div></div>
+<div class="ttc" id="anamespacedftfe_html_a0bfc1b810074011bfc368e0d5d4a6775"><div class="ttname"><a href="namespacedftfe.html#a0bfc1b810074011bfc368e0d5d4a6775">dftfe::pgetrf</a></div><div class="ttdeci">void pgetrf(const int *, const int *, number *, const int *, const int *, const int *, int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1235</div></div>
+<div class="ttc" id="anamespacedftfe_html_a0e761ff7b7e2af56709a3810a9328c30"><div class="ttname"><a href="namespacedftfe.html#a0e761ff7b7e2af56709a3810a9328c30">dftfe::psgesvd_</a></div><div class="ttdeci">void psgesvd_(const char *jobu, const char *jobvt, const int *m, const int *n, float *A, const int *ia, const int *ja, const int *desca, float *S, float *U, const int *iu, const int *ju, const int *descu, float *VT, const int *ivt, const int *jvt, const int *descvt, float *work, int *lwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a0f575fdd814ce60d6c1b281159982ff6"><div class="ttname"><a href="namespacedftfe.html#a0f575fdd814ce60d6c1b281159982ff6">dftfe::psgemr2d_</a></div><div class="ttdeci">void psgemr2d_(const int *m, const int *n, const float *A, const int *ia, const int *ja, const int *desca, float *B, const int *ib, const int *jb, const int *descb, const int *ictxt)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a10d901b8632df151002719691be7cc6c"><div class="ttname"><a href="namespacedftfe.html#a10d901b8632df151002719691be7cc6c">dftfe::pdsyevx_</a></div><div class="ttdeci">void pdsyevx_(const char *jobz, const char *range, const char *uplo, const int *n, double *A, const int *ia, const int *ja, const int *desca, const double *VL, const double *VU, const int *il, const int *iu, const double *abstol, const int *m, const int *nz, double *w, double *orfac, double *Z, const int *iz, const int *jz, const int *descz, double *work, int *lwork, int *iwork, int *liwork, int *ifail, int *iclustr, double *gap, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a112407716e799336e6b3ad50a5efdfc0"><div class="ttname"><a href="namespacedftfe.html#a112407716e799336e6b3ad50a5efdfc0">dftfe::pgels</a></div><div class="ttdeci">void pgels(const char *, const int *, const int *, const int *, number *, const int *, const int *, const int *, number *, const int *, const int *, const int *, number *, int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:2364</div></div>
+<div class="ttc" id="anamespacedftfe_html_a122fdeeeb461620a39514f6290974842"><div class="ttname"><a href="namespacedftfe.html#a122fdeeeb461620a39514f6290974842">dftfe::Cblacs_barrier</a></div><div class="ttdeci">void Cblacs_barrier(int, const char *)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a129935f715565db171f51520d37c82c4"><div class="ttname"><a href="namespacedftfe.html#a129935f715565db171f51520d37c82c4">dftfe::pdlange_</a></div><div class="ttdeci">double pdlange_(char const *norm, const int *m, const int *n, const double *A, const int *ia, const int *ja, const int *desca, double *work)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a221815568916358c46a411f2eaf8a622"><div class="ttname"><a href="namespacedftfe.html#a221815568916358c46a411f2eaf8a622">dftfe::pdgeadd_</a></div><div class="ttdeci">void pdgeadd_(const char *transa, const int *m, const int *n, const double *alpha, const double *A, const int *IA, const int *JA, const int *DESCA, const double *beta, double *C, const int *IC, const int *JC, const int *DESCC)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a233629b7a5e4d911de61898d349c6832"><div class="ttname"><a href="namespacedftfe.html#a233629b7a5e4d911de61898d349c6832">dftfe::psgeadd_</a></div><div class="ttdeci">void psgeadd_(const char *transa, const int *m, const int *n, const float *alpha, const float *A, const int *IA, const int *JA, const int *DESCA, const float *beta, float *C, const int *IC, const int *JC, const int *DESCC)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a24d2ddff1d3f167c76d65b35a5e5b6b8"><div class="ttname"><a href="namespacedftfe.html#a24d2ddff1d3f167c76d65b35a5e5b6b8">dftfe::pdgesv_</a></div><div class="ttdeci">void pdgesv_(const int *n, const int *nrhs, double *A, const int *ia, const int *ja, const int *desca, int *ipiv, double *B, const int *ib, const int *jb, const int *descb, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a272ad794eff91576c54c419065248b92"><div class="ttname"><a href="namespacedftfe.html#a272ad794eff91576c54c419065248b92">dftfe::pgemr2d</a></div><div class="ttdeci">void pgemr2d(const int *, const int *, const number *, const int *, const int *, const int *, number *, const int *, const int *, const int *, const int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1958</div></div>
+<div class="ttc" id="anamespacedftfe_html_a2a82c250c7cbedc80087765993a11c35"><div class="ttname"><a href="namespacedftfe.html#a2a82c250c7cbedc80087765993a11c35">dftfe::pgetri</a></div><div class="ttdeci">void pgetri(const int *, number *, const int *, const int *, const int *, const int *, number *, int *, int *, int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1337</div></div>
+<div class="ttc" id="anamespacedftfe_html_a2dc58bb0b7f30e064c2fa44117c7d623"><div class="ttname"><a href="namespacedftfe.html#a2dc58bb0b7f30e064c2fa44117c7d623">dftfe::Csgerv2d</a></div><div class="ttdeci">void Csgerv2d(int context, int M, int N, float *A, int lda, int rsrc, int csrc)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a2fc8e14dce993b4584b79ac2c3c3b71f"><div class="ttname"><a href="namespacedftfe.html#a2fc8e14dce993b4584b79ac2c3c3b71f">dftfe::pdgetrf_</a></div><div class="ttdeci">void pdgetrf_(const int *m, const int *n, double *A, const int *IA, const int *JA, const int *DESCA, int *ipiv, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a341659efbe4ac80f340443830891e557"><div class="ttname"><a href="namespacedftfe.html#a341659efbe4ac80f340443830891e557">dftfe::pslacpy_</a></div><div class="ttdeci">void pslacpy_(const char *uplo, const int *m, const int *n, const float *A, const int *ia, const int *ja, const int *desca, float *B, const int *ib, const int *jb, const int *descb)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a35a97131f618f7447b8d8177e89b515e"><div class="ttname"><a href="namespacedftfe.html#a35a97131f618f7447b8d8177e89b515e">dftfe::Csys2blacs_handle</a></div><div class="ttdeci">int Csys2blacs_handle(MPI_Comm comm)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a3828b64eb1e8fb649d3c25da1614e384"><div class="ttname"><a href="namespacedftfe.html#a3828b64eb1e8fb649d3c25da1614e384">dftfe::pdgesvd_</a></div><div class="ttdeci">void pdgesvd_(const char *jobu, const char *jobvt, const int *m, const int *n, double *A, const int *ia, const int *ja, const int *desca, double *S, double *U, const int *iu, const int *ju, const int *descu, double *VT, const int *ivt, const int *jvt, const int *descvt, double *work, int *lwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a3c535a126efb2a7819e59c35d2f5ba43"><div class="ttname"><a href="namespacedftfe.html#a3c535a126efb2a7819e59c35d2f5ba43">dftfe::pzgetri_</a></div><div class="ttdeci">void pzgetri_(const int *N, std::complex&lt; double &gt; *A, const int *IA, const int *JA, const int *DESCA, const int *ipiv, std::complex&lt; double &gt; *work, int *lwork, int *iwork, int *liwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a3f7be7ce745104479b872684e5cd467c"><div class="ttname"><a href="namespacedftfe.html#a3f7be7ce745104479b872684e5cd467c">dftfe::pzpotri_</a></div><div class="ttdeci">void pzpotri_(const char *UPLO, const int *N, std::complex&lt; double &gt; *A, const int *IA, const int *JA, const int *DESCA, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a44550e6398adcb9da90a7a65b752f4ee"><div class="ttname"><a href="namespacedftfe.html#a44550e6398adcb9da90a7a65b752f4ee">dftfe::psyevr</a></div><div class="ttdeci">void psyevr(const char *, const char *, const char *, const int *, number *, const int *, const int *, const int *, const number *, const number *, const int *, const int *, int *, int *, number *, number *, const int *, const int *, const int *, number *, int *, int *, int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:2554</div></div>
+<div class="ttc" id="anamespacedftfe_html_a44af8d71d934a11b0d3606bf008f7b7b"><div class="ttname"><a href="namespacedftfe.html#a44af8d71d934a11b0d3606bf008f7b7b">dftfe::pstrtri_</a></div><div class="ttdeci">void pstrtri_(const char *UPLO, const char *DIAG, const int *N, float *A, const int *IA, const int *JA, const int *DESCA, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a4c528a0b8b8e334819754e69c8481299"><div class="ttname"><a href="namespacedftfe.html#a4c528a0b8b8e334819754e69c8481299">dftfe::pzheev_</a></div><div class="ttdeci">void pzheev_(const char *jobz, const char *uplo, const int *m, std::complex&lt; double &gt; *A, const int *ia, const int *ja, int *desca, double *w, std::complex&lt; double &gt; *z, const int *iz, const int *jz, int *descz, std::complex&lt; double &gt; *work, const int *lwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a52e4e94cb6d6249b0f172d6154da1511"><div class="ttname"><a href="namespacedftfe.html#a52e4e94cb6d6249b0f172d6154da1511">dftfe::pdpotri_</a></div><div class="ttdeci">void pdpotri_(const char *UPLO, const int *N, double *A, const int *IA, const int *JA, const int *DESCA, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a53980a0e19402e09d15af41be52cd979"><div class="ttname"><a href="namespacedftfe.html#a53980a0e19402e09d15af41be52cd979">dftfe::pzheevx_</a></div><div class="ttdeci">void pzheevx_(const char *jobz, const char *range, const char *uplo, const int *n, std::complex&lt; double &gt; *A, const int *ia, const int *ja, const int *desca, const double *VL, const double *VU, const int *il, const int *iu, const double *abstol, const int *m, const int *nz, double *w, double *orfac, std::complex&lt; double &gt; *Z, const int *iz, const int *jz, const int *descz, std::complex&lt; double &gt; *work, int *lwork, int *iwork, int *liwork, int *ifail, int *iclustr, double *gap, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a55e6fd19ddc6233eb3ac483ba1070182"><div class="ttname"><a href="namespacedftfe.html#a55e6fd19ddc6233eb3ac483ba1070182">dftfe::plamch</a></div><div class="ttdeci">void plamch(const int *, const char *, number &amp;)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:2008</div></div>
+<div class="ttc" id="anamespacedftfe_html_a5a9de5077c14618313dfa884a65c59db"><div class="ttname"><a href="namespacedftfe.html#a5a9de5077c14618313dfa884a65c59db">dftfe::lworkFromWork</a></div><div class="ttdeci">int lworkFromWork(std::vector&lt; double &gt; &amp;work)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:2784</div></div>
+<div class="ttc" id="anamespacedftfe_html_a60f9d5cb0924f7a150d178001cb4e58b"><div class="ttname"><a href="namespacedftfe.html#a60f9d5cb0924f7a150d178001cb4e58b">dftfe::Csgesd2d</a></div><div class="ttdeci">void Csgesd2d(int context, int M, int N, float *A, int lda, int rdest, int cdest)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a619f9a1e5a3dc5e2542db2542ea4159b"><div class="ttname"><a href="namespacedftfe.html#a619f9a1e5a3dc5e2542db2542ea4159b">dftfe::pslansy_</a></div><div class="ttdeci">float pslansy_(const char *norm, const char *uplo, const int *N, const float *A, const int *IA, const int *JA, const int *DESCA, float *work)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6534b08c9b44db85ee4de8af83ae12c6"><div class="ttname"><a href="namespacedftfe.html#a6534b08c9b44db85ee4de8af83ae12c6">dftfe::Cblacs_get</a></div><div class="ttdeci">void Cblacs_get(int icontxt, int what, int *val)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a712e6c38908c491a443b52778df44966"><div class="ttname"><a href="namespacedftfe.html#a712e6c38908c491a443b52778df44966">dftfe::psgemm_</a></div><div class="ttdeci">void psgemm_(const char *transa, const char *transb, const int *m, const int *n, const int *k, const float *alpha, const float *A, const int *IA, const int *JA, const int *DESCA, const float *B, const int *IB, const int *JB, const int *DESCB, const float *beta, float *C, const int *IC, const int *JC, const int *DESCC)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a78a21f07e26ab56ae98447575766d710"><div class="ttname"><a href="namespacedftfe.html#a78a21f07e26ab56ae98447575766d710">dftfe::pgesvd</a></div><div class="ttdeci">void pgesvd(const char *, const char *, const int *, const int *, number *, const int *, const int *, const int *, number *, number *, const int *, const int *, const int *, number *, const int *, const int *, const int *, number *, int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:2249</div></div>
+<div class="ttc" id="anamespacedftfe_html_a7b312f4ec912904f739e3884959ae74f"><div class="ttname"><a href="namespacedftfe.html#a7b312f4ec912904f739e3884959ae74f">dftfe::pspotrf_</a></div><div class="ttdeci">void pspotrf_(const char *UPLO, const int *N, float *A, const int *IA, const int *JA, const int *DESCA, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a7c568a3b74e953fcf5b3e42a9a88e5aa"><div class="ttname"><a href="namespacedftfe.html#a7c568a3b74e953fcf5b3e42a9a88e5aa">dftfe::pzgetrf_</a></div><div class="ttdeci">void pzgetrf_(const int *m, const int *n, std::complex&lt; double &gt; *A, const int *IA, const int *JA, const int *DESCA, int *ipiv, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a7c61818e9eb2bdbcfb0d8ebdb1945c12"><div class="ttname"><a href="namespacedftfe.html#a7c61818e9eb2bdbcfb0d8ebdb1945c12">dftfe::pslamch_</a></div><div class="ttdeci">float pslamch_(const int *ictxt, const char *cmach)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a7d5dca590290c8d280d24bec6dd2ab8a"><div class="ttname"><a href="namespacedftfe.html#a7d5dca590290c8d280d24bec6dd2ab8a">dftfe::pdtrtri_</a></div><div class="ttdeci">void pdtrtri_(const char *UPLO, const char *DIAG, const int *N, double *A, const int *IA, const int *JA, const int *DESCA, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a80d803b1a175c1b084d5d3cefe51d0ea"><div class="ttname"><a href="namespacedftfe.html#a80d803b1a175c1b084d5d3cefe51d0ea">dftfe::ppotri</a></div><div class="ttdeci">void ppotri(const char *, const int *, number *, const int *, const int *, const int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1288</div></div>
+<div class="ttc" id="anamespacedftfe_html_a8291e8e1a7605bb83408f110e6c0b847"><div class="ttname"><a href="namespacedftfe.html#a8291e8e1a7605bb83408f110e6c0b847">dftfe::Cblacs_gridinit</a></div><div class="ttdeci">void Cblacs_gridinit(int *context, const char *order, int grid_height, int grid_width)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a82f094d35499ff5b5111b4e567f6fd2b"><div class="ttname"><a href="namespacedftfe.html#a82f094d35499ff5b5111b4e567f6fd2b">dftfe::ppotrf</a></div><div class="ttdeci">void ppotrf(const char *, const int *, number *, const int *, const int *, const int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1186</div></div>
+<div class="ttc" id="anamespacedftfe_html_a8b096c1092d1287ee77384a89bf2f622"><div class="ttname"><a href="namespacedftfe.html#a8b096c1092d1287ee77384a89bf2f622">dftfe::pplacgv</a></div><div class="ttdeci">void pplacgv(const int *N, double *A, const int *IA, const int *JA, const int *DESCA, const int *INCX)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1165</div></div>
+<div class="ttc" id="anamespacedftfe_html_a8bf82b760bdb3444929c5af5d27dd6ac"><div class="ttname"><a href="namespacedftfe.html#a8bf82b760bdb3444929c5af5d27dd6ac">dftfe::pdpocon_</a></div><div class="ttdeci">void pdpocon_(const char *uplo, const int *N, const double *A, const int *IA, const int *JA, const int *DESCA, const double *ANORM, double *RCOND, double *WORK, const int *LWORK, int *IWORK, const int *LIWORK, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a8c350b90b550b87a811af738e9dccb64"><div class="ttname"><a href="namespacedftfe.html#a8c350b90b550b87a811af738e9dccb64">dftfe::pzpotrf_</a></div><div class="ttdeci">void pzpotrf_(const char *UPLO, const int *N, std::complex&lt; double &gt; *A, const int *IA, const int *JA, const int *DESCA, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a8d23816d4e244802afbe4c0f0540e105"><div class="ttname"><a href="namespacedftfe.html#a8d23816d4e244802afbe4c0f0540e105">dftfe::Cdgesd2d</a></div><div class="ttdeci">void Cdgesd2d(int context, int M, int N, double *A, int lda, int rdest, int cdest)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a8d336cef46adcf6849917899962d692d"><div class="ttname"><a href="namespacedftfe.html#a8d336cef46adcf6849917899962d692d">dftfe::pgemm</a></div><div class="ttdeci">void pgemm(const char *, const char *, const int *, const int *, const int *, const number *, const number *, const int *, const int *, const int *, const number *, const int *, const int *, const int *, const number *, number *, const int *, const int *, const int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1631</div></div>
+<div class="ttc" id="anamespacedftfe_html_a9096c8d6eac258020bec18cd92dee80f"><div class="ttname"><a href="namespacedftfe.html#a9096c8d6eac258020bec18cd92dee80f">dftfe::Cblacs_pcoord</a></div><div class="ttdeci">void Cblacs_pcoord(int ictxt, int pnum, int *prow, int *pcol)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a9212c7fb18bf41e1c82806c961723eb1"><div class="ttname"><a href="namespacedftfe.html#a9212c7fb18bf41e1c82806c961723eb1">dftfe::psyev</a></div><div class="ttdeci">void psyev(const char *, const char *, const int *, number *, const int *, const int *, int *, number *, number *, const int *, const int *, int *, number *, const int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1824</div></div>
+<div class="ttc" id="anamespacedftfe_html_a92144825dfcfd18241d585a3d3ca6e50"><div class="ttname"><a href="namespacedftfe.html#a92144825dfcfd18241d585a3d3ca6e50">dftfe::indxl2g_</a></div><div class="ttdeci">int indxl2g_(const int *indxloc, const int *nb, const int *iproc, const int *isrcproc, const int *nprocs)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a9bd6a7d349646376a1d62ba9decf7212"><div class="ttname"><a href="namespacedftfe.html#a9bd6a7d349646376a1d62ba9decf7212">dftfe::pspocon_</a></div><div class="ttdeci">void pspocon_(const char *uplo, const int *N, const float *A, const int *IA, const int *JA, const int *DESCA, const float *ANORM, float *RCOND, float *WORK, const int *LWORK, int *IWORK, const int *LIWORK, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a9c433c9c02a7293856090940a621c103"><div class="ttname"><a href="namespacedftfe.html#a9c433c9c02a7293856090940a621c103">dftfe::Cdgerv2d</a></div><div class="ttdeci">void Cdgerv2d(int context, int M, int N, double *A, int lda, int rsrc, int csrc)</div></div>
+<div class="ttc" id="anamespacedftfe_html_a9e0a4b60e5d7a3a2d9c56d7bcca7b3a1"><div class="ttname"><a href="namespacedftfe.html#a9e0a4b60e5d7a3a2d9c56d7bcca7b3a1">dftfe::psgetri_</a></div><div class="ttdeci">void psgetri_(const int *N, float *A, const int *IA, const int *JA, const int *DESCA, const int *ipiv, float *work, int *lwork, int *iwork, int *liwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_aa5927e9c2685f74fa2aecba7c72c59eb"><div class="ttname"><a href="namespacedftfe.html#aa5927e9c2685f74fa2aecba7c72c59eb">dftfe::ppocon</a></div><div class="ttdeci">void ppocon(const char *, const int *, const number *, const int *, const int *, const int *, const number *, number *, number *, const int *, int *, const int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1457</div></div>
+<div class="ttc" id="anamespacedftfe_html_aa7486105b406d173f93a86a6cf1eca74"><div class="ttname"><a href="namespacedftfe.html#aa7486105b406d173f93a86a6cf1eca74">dftfe::pdsyev_</a></div><div class="ttdeci">void pdsyev_(const char *jobz, const char *uplo, const int *m, double *A, const int *ia, const int *ja, int *desca, double *w, double *z, const int *iz, const int *jz, int *descz, double *work, const int *lwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_aaa18ee2e667e738f05105ba1979c395e"><div class="ttname"><a href="namespacedftfe.html#aaa18ee2e667e738f05105ba1979c395e">dftfe::ptran</a></div><div class="ttdeci">void ptran(const int *, const int *, const number *, const number *, const int *, const int *, const int *, const number *, number *, const int *, const int *, const int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:2501</div></div>
+<div class="ttc" id="anamespacedftfe_html_aaf96e3cb8da123837a2377856357f67e"><div class="ttname"><a href="namespacedftfe.html#aaf96e3cb8da123837a2377856357f67e">dftfe::pzgeadd_</a></div><div class="ttdeci">void pzgeadd_(const char *transa, const int *m, const int *n, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A, const int *IA, const int *JA, const int *DESCA, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *C, const int *IC, const int *JC, const int *DESCC)</div></div>
+<div class="ttc" id="anamespacedftfe_html_aafa91b6b369496e0a7507d591ee82705"><div class="ttname"><a href="namespacedftfe.html#aafa91b6b369496e0a7507d591ee82705">dftfe::pssyev_</a></div><div class="ttdeci">void pssyev_(const char *jobz, const char *uplo, const int *m, float *A, const int *ia, const int *ja, int *desca, float *w, float *z, const int *iz, const int *jz, int *descz, float *work, const int *lwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ab4551d8b31f0faf036189b071760a55e"><div class="ttname"><a href="namespacedftfe.html#ab4551d8b31f0faf036189b071760a55e">dftfe::numroc_</a></div><div class="ttdeci">int numroc_(const int *n, const int *nb, const int *iproc, const int *isproc, const int *nprocs)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ab4f556dfb6d365a893dd2f7f00e1ba62"><div class="ttname"><a href="namespacedftfe.html#ab4f556dfb6d365a893dd2f7f00e1ba62">dftfe::ptrtri</a></div><div class="ttdeci">void ptrtri(const char *, const char *, const int *, number *, const int *, const int *, const int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1404</div></div>
+<div class="ttc" id="anamespacedftfe_html_ab5a9ea1c809dbc2b0b8b432a1b87e27f"><div class="ttname"><a href="namespacedftfe.html#ab5a9ea1c809dbc2b0b8b432a1b87e27f">dftfe::pdlansy_</a></div><div class="ttdeci">double pdlansy_(const char *norm, const char *uplo, const int *N, const double *A, const int *IA, const int *JA, const int *DESCA, double *work)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ab6a7b32848fa87d641a74bac65272d2b"><div class="ttname"><a href="namespacedftfe.html#ab6a7b32848fa87d641a74bac65272d2b">dftfe::pdgemr2d_</a></div><div class="ttdeci">void pdgemr2d_(const int *m, const int *n, const double *A, const int *ia, const int *ja, const int *desca, double *B, const int *ib, const int *jb, const int *descb, const int *ictxt)</div></div>
+<div class="ttc" id="anamespacedftfe_html_abde5ab01317e19ac8feeca5602339d51"><div class="ttname"><a href="namespacedftfe.html#abde5ab01317e19ac8feeca5602339d51">dftfe::psgetrf_</a></div><div class="ttdeci">void psgetrf_(const int *m, const int *n, float *A, const int *IA, const int *JA, const int *DESCA, int *ipiv, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_abe69a61918297c8a21e31f773208c864"><div class="ttname"><a href="namespacedftfe.html#abe69a61918297c8a21e31f773208c864">dftfe::pdsyevr_</a></div><div class="ttdeci">void pdsyevr_(const char *jobz, const char *range, const char *uplo, const int *n, double *A, const int *IA, const int *JA, const int *DESCA, const double *VL, const double *VU, const int *IL, const int *IU, int *m, int *nz, double *w, double *Z, const int *IZ, const int *JZ, const int *DESCZ, double *work, int *lwork, int *iwork, int *liwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_abe6d16eb94b0fae6f7a1d1451c14fc92"><div class="ttname"><a href="namespacedftfe.html#abe6d16eb94b0fae6f7a1d1451c14fc92">dftfe::pdlamch_</a></div><div class="ttdeci">double pdlamch_(const int *ictxt, const char *cmach)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ac4070a1a5dc2bc96914c31be13b98037"><div class="ttname"><a href="namespacedftfe.html#ac4070a1a5dc2bc96914c31be13b98037">dftfe::iceil_</a></div><div class="ttdeci">int iceil_(const int *i1, const int *i2)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ac42ff14b5f31ba507af7c3c2480a3089"><div class="ttname"><a href="namespacedftfe.html#ac42ff14b5f31ba507af7c3c2480a3089">dftfe::indxg2p_</a></div><div class="ttdeci">int indxg2p_(const int *glob, const int *nb, const int *iproc, const int *isproc, const int *nprocs)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ac6a9217aa19c7367285078037d4f5583"><div class="ttname"><a href="namespacedftfe.html#ac6a9217aa19c7367285078037d4f5583">dftfe::pzlacgv_</a></div><div class="ttdeci">void pzlacgv_(const int *N, std::complex&lt; double &gt; *A, const int *IA, const int *JA, const int *DESCA, const int *INCX)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ac84a2cf440974178b487348e7cb647f9"><div class="ttname"><a href="namespacedftfe.html#ac84a2cf440974178b487348e7cb647f9">dftfe::Cblacs_gridexit</a></div><div class="ttdeci">void Cblacs_gridexit(int context)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ac983f66dcae225deff57ab9240317432"><div class="ttname"><a href="namespacedftfe.html#ac983f66dcae225deff57ab9240317432">dftfe::pzgemm_</a></div><div class="ttdeci">void pzgemm_(const char *transa, const char *transb, const int *m, const int *n, const int *k, const std::complex&lt; double &gt; *alpha, const std::complex&lt; double &gt; *A, const int *IA, const int *JA, const int *DESCA, const std::complex&lt; double &gt; *B, const int *IB, const int *JB, const int *DESCB, const std::complex&lt; double &gt; *beta, std::complex&lt; double &gt; *C, const int *IC, const int *JC, const int *DESCC)</div></div>
+<div class="ttc" id="anamespacedftfe_html_accde1d8ea16247a5878e9e56e1fa3ad0"><div class="ttname"><a href="namespacedftfe.html#accde1d8ea16247a5878e9e56e1fa3ad0">dftfe::pssyevr_</a></div><div class="ttdeci">void pssyevr_(const char *jobz, const char *range, const char *uplo, const int *n, float *A, const int *IA, const int *JA, const int *DESCA, const float *VL, const float *VU, const int *IL, const int *IU, int *m, int *nz, float *w, float *Z, const int *IZ, const int *JZ, const int *DESCZ, float *work, int *lwork, int *iwork, int *liwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_acf540037d656215dc022bf05e5255f73"><div class="ttname"><a href="namespacedftfe.html#acf540037d656215dc022bf05e5255f73">dftfe::Cblacs_pinfo</a></div><div class="ttdeci">void Cblacs_pinfo(int *rank, int *nprocs)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ad23cd959a767d2f7b4b4aeebe0495138"><div class="ttname"><a href="namespacedftfe.html#ad23cd959a767d2f7b4b4aeebe0495138">dftfe::plange</a></div><div class="ttdeci">number plange(const char *, const int *, const int *, const number *, const int *, const int *, const int *, number *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1783</div></div>
+<div class="ttc" id="anamespacedftfe_html_ad80e8232a1fc7714ba24f0abf8b2e6e4"><div class="ttname"><a href="namespacedftfe.html#ad80e8232a1fc7714ba24f0abf8b2e6e4">dftfe::Cblacs_gridinfo</a></div><div class="ttdeci">void Cblacs_gridinfo(int context, int *grid_height, int *grid_width, int *grid_row, int *grid_col)</div></div>
+<div class="ttc" id="anamespacedftfe_html_adaa498bcbb07c15a2d5be67a678b63a0"><div class="ttname"><a href="namespacedftfe.html#adaa498bcbb07c15a2d5be67a678b63a0">dftfe::pdgels_</a></div><div class="ttdeci">void pdgels_(const char *trans, const int *m, const int *n, const int *nrhs, double *A, const int *ia, const int *ja, const int *desca, double *B, const int *ib, const int *jb, const int *descb, double *work, int *lwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ae0e0243bcf842451ed42faba81fb2c4a"><div class="ttname"><a href="namespacedftfe.html#ae0e0243bcf842451ed42faba81fb2c4a">dftfe::pzheevr_</a></div><div class="ttdeci">void pzheevr_(const char *jobz, const char *range, const char *uplo, const int *n, std::complex&lt; double &gt; *A, const int *IA, const int *JA, const int *DESCA, const double *VL, const double *VU, const int *IL, const int *IU, int *m, int *nz, double *w, std::complex&lt; double &gt; *Z, const int *IZ, const int *JZ, const int *DESCZ, std::complex&lt; double &gt; *work, int *lwork, int *iwork, int *liwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ae253dc496641780227d5acaab9c8c0ce"><div class="ttname"><a href="namespacedftfe.html#ae253dc496641780227d5acaab9c8c0ce">dftfe::pdpotrf_</a></div><div class="ttdeci">void pdpotrf_(const char *UPLO, const int *N, double *A, const int *IA, const int *JA, const int *DESCA, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_ae3cb1e0e295bca56859a16490440a325"><div class="ttname"><a href="namespacedftfe.html#ae3cb1e0e295bca56859a16490440a325">dftfe::placpy</a></div><div class="ttdeci">void placpy(const char *, const int *, const int *, const number *, const int *, const int *, const int *, number *, const int *, const int *, const int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1908</div></div>
+<div class="ttc" id="anamespacedftfe_html_ae6b3f7a14db57859c2170e4989be43a5"><div class="ttname"><a href="namespacedftfe.html#ae6b3f7a14db57859c2170e4989be43a5">dftfe::psyevx</a></div><div class="ttdeci">void psyevx(const char *, const char *, const char *, const int *, number *, const int *, const int *, const int *, number *, number *, const int *, const int *, number *, const int *, const int *, number *, number *, number *, const int *, const int *, const int *, number *, int *, int *, int *, int *, int *, number *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:2028</div></div>
+<div class="ttc" id="anamespacedftfe_html_aea480fc447349ffb0996fb46220cabd8"><div class="ttname"><a href="namespacedftfe.html#aea480fc447349ffb0996fb46220cabd8">dftfe::pztrtri_</a></div><div class="ttdeci">void pztrtri_(const char *UPLO, const char *DIAG, const int *N, std::complex&lt; double &gt; *A, const int *IA, const int *JA, const int *DESCA, int *INFO)</div></div>
+<div class="ttc" id="anamespacedftfe_html_aed108ac8e3143e165daa3283371cab92"><div class="ttname"><a href="namespacedftfe.html#aed108ac8e3143e165daa3283371cab92">dftfe::pgesv</a></div><div class="ttdeci">void pgesv(const int *, const int *, number *, const int *, const int *, const int *, int *, number *, const int *, const int *, const int *, int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1578</div></div>
+<div class="ttc" id="anamespacedftfe_html_aed3afb027370255ff9fb964eca4ec4ce"><div class="ttname"><a href="namespacedftfe.html#aed3afb027370255ff9fb964eca4ec4ce">dftfe::ilcm_</a></div><div class="ttdeci">int ilcm_(const int *M, const int *N)</div></div>
+<div class="ttc" id="anamespacedftfe_html_aef3583562b2a9bb4a4470be8bf13927e"><div class="ttname"><a href="namespacedftfe.html#aef3583562b2a9bb4a4470be8bf13927e">dftfe::psgesv_</a></div><div class="ttdeci">void psgesv_(const int *n, const int *nrhs, float *A, const int *ia, const int *ja, const int *desca, int *ipiv, float *B, const int *ib, const int *jb, const int *descb, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_af106f0c84c4a7b69fc89bf9602d59c13"><div class="ttname"><a href="namespacedftfe.html#af106f0c84c4a7b69fc89bf9602d59c13">dftfe::descinit_</a></div><div class="ttdeci">void descinit_(int *desc, const int *m, const int *n, const int *mb, const int *nb, const int *irsrc, const int *icsrc, const int *ictxt, const int *lld, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_af38708a1d214262c1cee343f229abb50"><div class="ttname"><a href="namespacedftfe.html#af38708a1d214262c1cee343f229abb50">dftfe::pdlacpy_</a></div><div class="ttdeci">void pdlacpy_(const char *uplo, const int *m, const int *n, const double *A, const int *ia, const int *ja, const int *desca, double *B, const int *ib, const int *jb, const int *descb)</div></div>
+<div class="ttc" id="anamespacedftfe_html_af4b521c6694c2682ef70694b20f8ec6d"><div class="ttname"><a href="namespacedftfe.html#af4b521c6694c2682ef70694b20f8ec6d">dftfe::pslange_</a></div><div class="ttdeci">float pslange_(const char *norm, const int *m, const int *n, const float *A, const int *ia, const int *ja, const int *desca, float *work)</div></div>
+<div class="ttc" id="anamespacedftfe_html_af5be78ddd85c3714b11426a499022b76"><div class="ttname"><a href="namespacedftfe.html#af5be78ddd85c3714b11426a499022b76">dftfe::Cblacs_exit</a></div><div class="ttdeci">void Cblacs_exit(int error_code)</div></div>
+<div class="ttc" id="anamespacedftfe_html_af61adbd56f59e8e2edc437eb48e9b9b8"><div class="ttname"><a href="namespacedftfe.html#af61adbd56f59e8e2edc437eb48e9b9b8">dftfe::Cgesd2d</a></div><div class="ttdeci">void Cgesd2d(int, int, int, number *, int, int, int)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:1141</div></div>
+<div class="ttc" id="anamespacedftfe_html_af7898cfd26024e906c28470ee08d0bd2"><div class="ttname"><a href="namespacedftfe.html#af7898cfd26024e906c28470ee08d0bd2">dftfe::pssyevx_</a></div><div class="ttdeci">void pssyevx_(const char *jobz, const char *range, const char *uplo, const int *n, float *A, const int *ia, const int *ja, const int *desca, const float *VL, const float *VU, const int *il, const int *iu, const float *abstol, const int *m, const int *nz, float *w, float *orfac, float *Z, const int *iz, const int *jz, const int *descz, float *work, int *lwork, int *iwork, int *liwork, int *ifail, int *iclustr, float *gap, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_af852f56eb67805d3bda3a2eef708c5bf"><div class="ttname"><a href="namespacedftfe.html#af852f56eb67805d3bda3a2eef708c5bf">dftfe::pstran_</a></div><div class="ttdeci">void pstran_(const int *m, const int *n, const float *alpha, const float *A, const int *IA, const int *JA, const int *DESCA, const float *beta, float *C, const int *IC, const int *JC, const int *DESCC)</div></div>
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+<div class="ttc" id="anamespacedftfe_html_afd819e4e2c97e5a87871f0b3ef4fbf31"><div class="ttname"><a href="namespacedftfe.html#afd819e4e2c97e5a87871f0b3ef4fbf31">dftfe::psgels_</a></div><div class="ttdeci">void psgels_(const char *trans, const int *m, const int *n, const int *nrhs, float *A, const int *ia, const int *ja, const int *desca, float *B, const int *ib, const int *jb, const int *descb, float *work, int *lwork, int *info)</div></div>
+<div class="ttc" id="anamespacedftfe_html_afdd26b38e3abc3ad89e430d2a53536a7"><div class="ttname"><a href="namespacedftfe.html#afdd26b38e3abc3ad89e430d2a53536a7">dftfe::pgeadd</a></div><div class="ttdeci">void pgeadd(const char *, const int *, const int *, const number *, const number *, const int *, const int *, const int *, const number *, number *, const int *, const int *, const int *)</div><div class="ttdef"><b>Definition</b> scalapack.templates.h:2428</div></div>
+<div class="ttc" id="anamespacedftfe_html_aff107ce3bc9296f14c90a2577146aa94"><div class="ttname"><a href="namespacedftfe.html#aff107ce3bc9296f14c90a2577146aa94">dftfe::pspotri_</a></div><div class="ttdeci">void pspotri_(const char *UPLO, const int *N, float *A, const int *IA, const int *JA, const int *DESCA, int *INFO)</div></div>
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="process__grid_8h_source.html">process_grid.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="lapack__support_8h_source.html">lapack_support.h</a>&quot;</code><br />
+</div>
+<p><a href="scalapack_wrapper_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix&lt; NumberType &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Scalapack wrapper adapted from dealii library and extended implementation to complex datatype.  <a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
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+   </div>
+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
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+  <div class="headertitle"><div class="title">scalapackWrapper.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="scalapack_wrapper_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2019-2020  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span> </div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span> </div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#ifndef ScaLAPACKMatrix_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#define ScaLAPACKMatrix_H_</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#include &quot;<a class="code" href="process__grid_8h.html">process_grid.h</a>&quot;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="lapack__support_8h.html">lapack_support.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span> </div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span> </div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   * @brief Scalapack wrapper adapted from dealii library and extended implementation to complex datatype</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   * @author Sambit Das</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="foldopen" id="foldopen00036" data-start="{" data-end="};">
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">   36</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">ScaLAPACKMatrix</a></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  {</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     * Declare the type for container size.</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a4caf4c02adc2c4ab39026a39be6b243a">   42</a></span>    <span class="keyword">using </span><a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a> = <span class="keywordtype">unsigned</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>;</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment"></span> </div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     * Constructor for a rectangular matrix with @p n_rows and @p n_cols</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * and distributed using the grid @p process_grid.</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * The parameters @p row_block_size and @p column_block_size are the block sizes used</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * for the block-cyclic distribution of the matrix.</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     * In general, it is recommended to use powers of $2$, e.g. $16,32,64,</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     * \dots$.</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a877a61dc7a8aa371b9f7655268cf4cd3">   53</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a877a61dc7a8aa371b9f7655268cf4cd3">ScaLAPACKMatrix</a>(</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a45b24efb278a43b1696a379a2b332bab">n_rows</a>,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63d09a13a0bedeeb0e38abc743584d2c">n_columns</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">process_grid</a>,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac49f03ec236b08f7670343cf072f912d">row_block_size</a>    = 32,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab16408c54c2082adfbca8c7a143f5028">column_block_size</a> = 32,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a>             <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">property</a> =</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">dftfe::LAPACKSupport::Property::general</a>);</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment"></span> </div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * Constructor for a square matrix of size @p size, and distributed</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * using the process grid in @p process_grid.</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     * The parameter @p block_size is used for the block-cyclic distribution of the matrix.</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     * An identical block size is used for the rows and columns of the matrix.</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     * In general, it is recommended to use powers of $2$, e.g. $16,32,64,</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     * \dots$.</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6025e77abed29ca914a56ae5e11f00e0">   71</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6025e77abed29ca914a56ae5e11f00e0">ScaLAPACKMatrix</a>(</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  size,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">process_grid</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">block_size</a> = 32,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>      <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a>             <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">property</a> =</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>        <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">dftfe::LAPACKSupport::Property::hermitian</a>);</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment"></span> </div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     * Initialize the rectangular matrix with @p n_rows and @p n_cols</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * and distributed using the grid @p process_grid.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     * The parameters @p row_block_size and @p column_block_size are the block sizes used</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     * for the block-cyclic distribution of the matrix.</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     * In general, it is recommended to use powers of $2$, e.g. $16,32,64,</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     * \dots$.</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1a08450144cb221e7ebaa5cf0ba1a02b">   89</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1a08450144cb221e7ebaa5cf0ba1a02b">reinit</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a45b24efb278a43b1696a379a2b332bab">n_rows</a>,</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63d09a13a0bedeeb0e38abc743584d2c">n_columns</a>,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>           <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">process_grid</a>,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac49f03ec236b08f7670343cf072f912d">row_block_size</a> = 32,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                      <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab16408c54c2082adfbca8c7a143f5028">column_block_size</a>          = 32,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>           <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">property</a> =</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>             <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">dftfe::LAPACKSupport::Property::general</a>);</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment"></span> </div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span><span class="comment">     * Initialize the square matrix of size @p size and distributed using the grid @p process_grid.</span></div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">     * The parameter @p block_size is used for the block-cyclic distribution of the matrix.</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     * An identical block size is used for the rows and columns of the matrix.</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * In general, it is recommended to use powers of $2$, e.g. $16,32,64,</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     * \dots$.</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1144c2f751a2e2d6245dcde85d9958d1">  106</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1144c2f751a2e2d6245dcde85d9958d1">reinit</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  size,</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span>           <span class="keyword">const</span> std::shared_ptr&lt;const dftfe::ProcessGrid&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">process_grid</a>,</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a>                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">block_size</a> = 32,</div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>           <span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a>             <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">property</a> =</div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span>             <a class="code hl_enumvalue" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">dftfe::LAPACKSupport::Property::hermitian</a>);</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span> </div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment"></span> </div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * Assign @p property to this matrix.</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5c7da23c4243e9ace668a66239039bed">  117</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5c7da23c4243e9ace668a66239039bed">set_property</a>(<span class="keyword">const</span> <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">property</a>);</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment"></span> </div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     * Return current @p property of this matrix</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>    <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6213590579de7473604c7b7fc7fb1dcc">  123</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6213590579de7473604c7b7fc7fb1dcc">get_property</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment"></span> </div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     * Return current @p state of this matrix</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>    <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">dftfe::LAPACKSupport::State</a></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1b6277fcc0a927bb6bed309eaaef18cc">  129</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1b6277fcc0a927bb6bed309eaaef18cc">get_state</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span> </div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment"></span> </div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span><span class="comment">     * Copy the contents of the distributed matrix into a differently distributed matrix @p dest.</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment">     * The function also works for matrices with different process grids</span></div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">     * or block-cyclic distributions.</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b846add6ba88a8e9b1f1af7750e3a9c">  138</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b846add6ba88a8e9b1f1af7750e3a9c">copy_to</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dest</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span> </div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment"></span> </div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">     * Complex conjugate.</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a46ffac5802f6c8aa4e4f8faf739b85f7">  145</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a46ffac5802f6c8aa4e4f8faf739b85f7">conjugate</a>();</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span> </div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment"></span> </div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment">     * The operations based on the input parameter @p transpose_B and the</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">     * alignment conditions are summarized in the following table:</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">     * | transpose_B |          Block Sizes         |                    Operation                  |</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     * | :---------: | :--------------------------: | :-------------------------------------------: |</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">     * |   false     | $MB_A=MB_B$ &lt;br&gt; $NB_A=NB_B$ |  $\mathbf{A} = a \mathbf{A} + b \mathbf{B}$   |</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">     * |   true      | $MB_A=NB_B$ &lt;br&gt; $NB_A=MB_B$ | $\mathbf{A} = a \mathbf{A} + b \mathbf{B}^T$  |</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">     * The matrices $\mathbf{A}$ and $\mathbf{B}$ must have the same process</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">     * grid.</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a42d20c5ad908996be22d9bc6a452e5d4">  161</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a42d20c5ad908996be22d9bc6a452e5d4">add</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>           = 0.,</div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>           = 1.,</div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span>        <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose_B</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span> </div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment"></span> </div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">     * The operations based on the input parameter @p conjugate_transpose_B and the</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">     * alignment conditions are summarized in the following table:</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">     * | transpose_B |          Block Sizes         |                    Operation                  |</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">     * | :---------: | :--------------------------: | :-------------------------------------------: |</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span><span class="comment">     * |   false     | $MB_A=MB_B$ &lt;br&gt; $NB_A=NB_B$ |  $\mathbf{A} = a \mathbf{A} + b \mathbf{B}$   |</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span><span class="comment">     * |   true      | $MB_A=NB_B$ &lt;br&gt; $NB_A=MB_B$ | $\mathbf{A} = a \mathbf{A} + b \mathbf{B}^C$  |</span></div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span><span class="comment">     * The matrices $\mathbf{A}$ and $\mathbf{B}$ must have the same process</span></div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span><span class="comment">     * grid.</span></div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6b2ff1dc6410222c2fca0d20fe8ef983">  180</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6b2ff1dc6410222c2fca0d20fe8ef983">zadd</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">a</a>                     = 0.,</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>                     = 1.,</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>         <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">conjugate_transpose_B</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment"></span> </div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">     * Transposing assignment: $\mathbf{A} = \mathbf{B}^T$</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">     * The matrices $\mathbf{A}$ and $\mathbf{B}$ must have the same process</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">     * grid.</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=NB_B$ and</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">     * $NB_A=MB_B$.</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab607c0944accd8bc9b549e43c57f695a">  195</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab607c0944accd8bc9b549e43c57f695a">copy_transposed</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>);</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span> </div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment"></span> </div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">     * Transposing assignment: $\mathbf{A} = \mathbf{B}^C$</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">     * The matrices $\mathbf{A}$ and $\mathbf{B}$ must have the same process</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">     * grid.</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=NB_B$ and</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">     * $NB_A=MB_B$.</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a04dd4e08159c26e5fae262f9ca8dc183">  208</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a04dd4e08159c26e5fae262f9ca8dc183">copy_conjugate_transposed</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>);</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment"></span> </div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">     * Matrix-matrix-multiplication:</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">     * The operations based on the input parameters and the alignment conditions</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment">     * are summarized in the following table:</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span><span class="comment">     * | transpose_A | transpose_B |                  Block Sizes                  |                             Operation                           |</span></div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="comment">     * | :---------: | :---------: | :-------------------------------------------: | :-------------------------------------------------------------: |</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment">     * | false       |   false     | $MB_A=MB_C$ &lt;br&gt; $NB_A=MB_B$ &lt;br&gt; $NB_B=NB_C$ |   $\mathbf{C} = b \mathbf{A} \cdot \mathbf{B} + c \mathbf{C}$   |</span></div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">     * | false       |   true      | $MB_A=MB_C$ &lt;br&gt; $NB_A=NB_B$ &lt;br&gt; $MB_B=NB_C$ |  $\mathbf{C} = b \mathbf{A} \cdot \mathbf{B}^T + c \mathbf{C}$  |</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">     * | true        |   false     | $MB_A=MB_B$ &lt;br&gt; $NB_A=MB_C$ &lt;br&gt; $NB_B=NB_C$ | $\mathbf{C} = b \mathbf{A}^T \cdot \mathbf{B} + c \mathbf{C}$   |</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">     * | true        |   true      | $MB_A=NB_B$ &lt;br&gt; $NB_A=MB_C$ &lt;br&gt; $MB_B=NB_C$ | $\mathbf{C} = b \mathbf{A}^T \cdot \mathbf{B}^T + c \mathbf{C}$ |</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">     * The matrices $\mathbf{A}$, $\mathbf{B}$ and $\mathbf{C}$ must have the</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">     * same process grid.</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a245caef57db69751ecdebc120ff4b456">  231</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a245caef57db69751ecdebc120ff4b456">mult</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>,</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">c</a>,</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span>         <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose_A</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span>         <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">transpose_B</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span> </div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment"></span> </div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">     * Matrix-matrix-multiplication:</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span><span class="comment">     * The operations based on the input parameters and the alignment conditions</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment">     * are summarized in the following table:</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">     * | conjugate_transpose_A | conjugate_transpose_B |                  Block Sizes                  |                             Operation                           |</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">     * | :---------: | :---------: | :-------------------------------------------: | :-------------------------------------------------------------: |</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span><span class="comment">     * | false       |   false     | $MB_A=MB_C$ &lt;br&gt; $NB_A=MB_B$ &lt;br&gt; $NB_B=NB_C$ |   $\mathbf{C} = b \mathbf{A} \cdot \mathbf{B} + c \mathbf{C}$   |</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="comment">     * | false       |   true      | $MB_A=MB_C$ &lt;br&gt; $NB_A=NB_B$ &lt;br&gt; $MB_B=NB_C$ |  $\mathbf{C} = b \mathbf{A} \cdot \mathbf{B}^C + c \mathbf{C}$  |</span></div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="comment">     * | true        |   false     | $MB_A=MB_B$ &lt;br&gt; $NB_A=MB_C$ &lt;br&gt; $NB_B=NB_C$ | $\mathbf{C} = b \mathbf{A}^C \cdot \mathbf{B} + c \mathbf{C}$   |</span></div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment">     * | true        |   true      | $MB_A=NB_B$ &lt;br&gt; $NB_A=MB_C$ &lt;br&gt; $MB_B=NB_C$ | $\mathbf{C} = b \mathbf{A}^C \cdot \mathbf{B}^C + c \mathbf{C}$ |</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment">     * The matrices $\mathbf{A}$, $\mathbf{B}$ and $\mathbf{C}$ must have the</span></div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span><span class="comment">     * same process grid.</span></div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a88d041424c4ab89f58557c1c92e167c0">  260</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a88d041424c4ab89f58557c1c92e167c0">zmult</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">b</a>,</div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span>          <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>          <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">c</a>,</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">conjugate_transpose_A</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">conjugate_transpose_B</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span> </div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment"></span> </div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">     * Matrix-matrix-multiplication.</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span><span class="comment">     * The optional parameter @p adding determines whether the result is</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment">     * stored in $\mathbf{C}$ or added to $\mathbf{C}$.</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment">     * if (@p adding) $\mathbf{C} = \mathbf{C} + \mathbf{A} \cdot \mathbf{B}$</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment">     * else $\mathbf{C} = \mathbf{A} \cdot \mathbf{B}$</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=MB_C$,</span></div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment">     * $NB_A=MB_B$ and $NB_B=NB_C$.</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab9cde52bed9faa050dce904c96eebce0">  286</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab9cde52bed9faa050dce904c96eebce0">mmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span>          <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>          <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">adding</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span><span class="comment"></span> </div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">     * Matrix-matrix-multiplication using transpose of $\mathbf{A}$.</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">     * The optional parameter @p adding determines whether the result is</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span><span class="comment">     * stored in $\mathbf{C}$ or added to $\mathbf{C}$.</span></div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment">     * if (@p adding) $\mathbf{C} = \mathbf{C} + \mathbf{A}^T \cdot \mathbf{B}$</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span><span class="comment">     * else $\mathbf{C} = \mathbf{A}^T \cdot \mathbf{B}$</span></div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=MB_B$,</span></div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment">     * $NB_A=MB_C$ and $NB_B=NB_C$.</span></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6f9a582f73de96239b2ffa4ead2934cd">  308</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6f9a582f73de96239b2ffa4ead2934cd">Tmmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">adding</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment"></span> </div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment">     * Matrix-matrix-multiplication using the transpose of $\mathbf{B}$.</span></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span><span class="comment">     * The optional parameter @p adding determines whether the result is</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment">     * stored in $\mathbf{C}$ or added to $\mathbf{C}$.</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span><span class="comment">     * if (@p adding) $\mathbf{C} = \mathbf{C} + \mathbf{A} \cdot \mathbf{B}^T$</span></div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span><span class="comment">     * else $\mathbf{C} = \mathbf{A} \cdot \mathbf{B}^T$</span></div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=MB_C$,</span></div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span><span class="comment">     * $NB_A=NB_B$ and $MB_B=NB_C$.</span></div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a707a28c545abba69394929b0ff934fdd">  330</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a707a28c545abba69394929b0ff934fdd">mTmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">adding</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment"></span> </div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span><span class="comment">     * Matrix-matrix-multiplication using transpose of $\mathbf{A}$ and</span></div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment">     * $\mathbf{B}$.</span></div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment">     * The optional parameter @p adding determines whether the result is</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span><span class="comment">     * stored in $\mathbf{C}$ or added to $\mathbf{C}$.</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span><span class="comment">     * if (@p adding) $\mathbf{C} = \mathbf{C} + \mathbf{A}^T \cdot</span></div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span><span class="comment">     * \mathbf{B}^T$</span></div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span><span class="comment">     * else $\mathbf{C} = \mathbf{A}^T \cdot \mathbf{B}^T$</span></div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=NB_B$,</span></div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span><span class="comment">     * $NB_A=MB_C$ and $MB_B=NB_C$.</span></div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac663b0fe6a673b3fef08226fdd24d9b">  354</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac663b0fe6a673b3fef08226fdd24d9b">TmTmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span>            <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>            <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">adding</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span> </div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span><span class="comment"></span> </div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span><span class="comment">     * Matrix-matrix-multiplication.</span></div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span><span class="comment">     * The optional parameter @p adding determines whether the result is</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span><span class="comment">     * stored in $\mathbf{C}$ or added to $\mathbf{C}$.</span></div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span><span class="comment">     * if (@p adding) $\mathbf{C} = \mathbf{C} + \mathbf{A} \cdot \mathbf{B}$</span></div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span><span class="comment">     * else $\mathbf{C} = \mathbf{A} \cdot \mathbf{B}$</span></div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=MB_C$,</span></div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span><span class="comment">     * $NB_A=MB_B$ and $NB_B=NB_C$.</span></div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2dce63d8bd4dccf4624d41350398107e">  377</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2dce63d8bd4dccf4624d41350398107e">zmmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span>           <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span>           <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">adding</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span><span class="comment"></span> </div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span><span class="comment">     * Matrix-matrix-multiplication using conjugate transpose of $\mathbf{A}$.</span></div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span><span class="comment">     * The optional parameter @p adding determines whether the result is</span></div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span><span class="comment">     * stored in $\mathbf{C}$ or added to $\mathbf{C}$.</span></div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span><span class="comment">     * if (@p adding) $\mathbf{C} = \mathbf{C} + \mathbf{A}^C \cdot \mathbf{B}$</span></div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span><span class="comment">     * else $\mathbf{C} = \mathbf{A}^C \cdot \mathbf{B}$</span></div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=MB_B$,</span></div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span><span class="comment">     * $NB_A=MB_C$ and $NB_B=NB_C$.</span></div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63411b9232cad71c462c8fa9e057bd56">  399</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63411b9232cad71c462c8fa9e057bd56">zCmmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span>            <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span>            <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">adding</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span><span class="comment"></span> </div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span><span class="comment">     * Matrix-matrix-multiplication using the conjugate transpose of</span></div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span><span class="comment">     * $\mathbf{B}$.</span></div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span><span class="comment">     * The optional parameter @p adding determines whether the result is</span></div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno">  408</span><span class="comment">     * stored in $\mathbf{C}$ or added to $\mathbf{C}$.</span></div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span><span class="comment">     * if (@p adding) $\mathbf{C} = \mathbf{C} + \mathbf{A} \cdot \mathbf{B}^C$</span></div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span><span class="comment">     * else $\mathbf{C} = \mathbf{A} \cdot \mathbf{B}^C$</span></div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno">  417</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=MB_C$,</span></div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span><span class="comment">     * $NB_A=NB_B$ and $MB_B=NB_C$.</span></div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno">  421</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86f3f5e5913f82d3e303e55728179b90">  422</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86f3f5e5913f82d3e303e55728179b90">zmCmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>            <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>            <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">adding</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span><span class="comment"></span> </div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span><span class="comment">     * Matrix-matrix-multiplication using conjugate transpose of $\mathbf{A}$</span></div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno">  428</span><span class="comment">     * and</span></div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span><span class="comment">     * $\mathbf{B}$.</span></div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span><span class="comment">     * The optional parameter @p adding determines whether the result is</span></div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span><span class="comment">     * stored in $\mathbf{C}$ or added to $\mathbf{C}$.</span></div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span><span class="comment">     * if (@p adding) $\mathbf{C} = \mathbf{C} + \mathbf{A}^C \cdot</span></div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span><span class="comment">     * \mathbf{B}^T$</span></div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span><span class="comment">     * else $\mathbf{C} = \mathbf{A}^C \cdot \mathbf{B}^C$</span></div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span><span class="comment">     * It is assumed that $\mathbf{A}$ and $\mathbf{B}$ have compatible sizes</span></div>
+<div class="line"><a id="l00440" name="l00440"></a><span class="lineno">  440</span><span class="comment">     * and that</span></div>
+<div class="line"><a id="l00441" name="l00441"></a><span class="lineno">  441</span><span class="comment">     * $\mathbf{C}$ already has the right size.</span></div>
+<div class="line"><a id="l00442" name="l00442"></a><span class="lineno">  442</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00443" name="l00443"></a><span class="lineno">  443</span><span class="comment">     * The following alignment conditions have to be fulfilled: $MB_A=NB_B$,</span></div>
+<div class="line"><a id="l00444" name="l00444"></a><span class="lineno">  444</span><span class="comment">     * $NB_A=MB_C$ and $MB_B=NB_C$.</span></div>
+<div class="line"><a id="l00445" name="l00445"></a><span class="lineno">  445</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00446" name="l00446"></a><span class="lineno">  446</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00447" name="l00447"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae3aeb1d84498e30020980c34e3612ea9">  447</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae3aeb1d84498e30020980c34e3612ea9">zCmCmult</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;      C,</div>
+<div class="line"><a id="l00448" name="l00448"></a><span class="lineno">  448</span>             <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ScaLAPACKMatrix&lt;NumberType&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">B</a>,</div>
+<div class="line"><a id="l00449" name="l00449"></a><span class="lineno">  449</span>             <span class="keyword">const</span> <span class="keywordtype">bool</span>                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">adding</a> = <span class="keyword">false</span>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00450" name="l00450"></a><span class="lineno">  450</span> </div>
+<div class="line"><a id="l00451" name="l00451"></a><span class="lineno">  451</span><span class="comment"></span> </div>
+<div class="line"><a id="l00452" name="l00452"></a><span class="lineno">  452</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00453" name="l00453"></a><span class="lineno">  453</span><span class="comment">     * Number of rows of the $M \times N$ matrix.</span></div>
+<div class="line"><a id="l00454" name="l00454"></a><span class="lineno">  454</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00455" name="l00455"></a><span class="lineno">  455</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a></div>
+<div class="line"><a id="l00456" name="l00456"></a><span class="lineno">  456</span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a58e8a50bfee69f4bf767b41fd4621f52">m</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00457" name="l00457"></a><span class="lineno">  457</span><span class="comment"></span> </div>
+<div class="line"><a id="l00458" name="l00458"></a><span class="lineno">  458</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00459" name="l00459"></a><span class="lineno">  459</span><span class="comment">     * Number of columns of the $M \times N$ matrix.</span></div>
+<div class="line"><a id="l00460" name="l00460"></a><span class="lineno">  460</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00461" name="l00461"></a><span class="lineno">  461</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">size_type</a></div>
+<div class="line"><a id="l00462" name="l00462"></a><span class="lineno">  462</span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a41c494fd3964387d621a45c8f25e664d">n</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00463" name="l00463"></a><span class="lineno">  463</span><span class="comment"></span> </div>
+<div class="line"><a id="l00464" name="l00464"></a><span class="lineno">  464</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00465" name="l00465"></a><span class="lineno">  465</span><span class="comment">     * Number of local rows on this MPI processes.</span></div>
+<div class="line"><a id="l00466" name="l00466"></a><span class="lineno">  466</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00467" name="l00467"></a><span class="lineno">  467</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00468" name="l00468"></a><span class="lineno">  468</span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a34aea7e92abd44b2a47142f2fa546671">local_m</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00469" name="l00469"></a><span class="lineno">  469</span><span class="comment"></span> </div>
+<div class="line"><a id="l00470" name="l00470"></a><span class="lineno">  470</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00471" name="l00471"></a><span class="lineno">  471</span><span class="comment">     * Number of local columns on this MPI process.</span></div>
+<div class="line"><a id="l00472" name="l00472"></a><span class="lineno">  472</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00473" name="l00473"></a><span class="lineno">  473</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00474" name="l00474"></a><span class="lineno">  474</span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1022e93c172ae09f9f976f769435dc82">local_n</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00475" name="l00475"></a><span class="lineno">  475</span><span class="comment"></span> </div>
+<div class="line"><a id="l00476" name="l00476"></a><span class="lineno">  476</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00477" name="l00477"></a><span class="lineno">  477</span><span class="comment">     * Return the global row number for the given local row @p loc_row .</span></div>
+<div class="line"><a id="l00478" name="l00478"></a><span class="lineno">  478</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00479" name="l00479"></a><span class="lineno">  479</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00480" name="l00480"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab49c06fe686f8b2de01a1cec28a3afb2">  480</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab49c06fe686f8b2de01a1cec28a3afb2">global_row</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_row</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00481" name="l00481"></a><span class="lineno">  481</span><span class="comment"></span> </div>
+<div class="line"><a id="l00482" name="l00482"></a><span class="lineno">  482</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00483" name="l00483"></a><span class="lineno">  483</span><span class="comment">     * Return the global column number for the given local column @p loc_column.</span></div>
+<div class="line"><a id="l00484" name="l00484"></a><span class="lineno">  484</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00485" name="l00485"></a><span class="lineno">  485</span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="line"><a id="l00486" name="l00486"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a11af4d9095e63de77c07fbcf1b34f367">  486</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a11af4d9095e63de77c07fbcf1b34f367">global_column</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_column</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00487" name="l00487"></a><span class="lineno">  487</span><span class="comment"></span> </div>
+<div class="line"><a id="l00488" name="l00488"></a><span class="lineno">  488</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00489" name="l00489"></a><span class="lineno">  489</span><span class="comment">     * Read access to local element.</span></div>
+<div class="line"><a id="l00490" name="l00490"></a><span class="lineno">  490</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00491" name="l00491"></a><span class="lineno">  491</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></div>
+<div class="line"><a id="l00492" name="l00492"></a><span class="lineno">  492</span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0b8c6ee8de8a5891548743f50325b48d">local_el</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_row</a>, <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_column</a>) <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00493" name="l00493"></a><span class="lineno">  493</span><span class="comment"></span> </div>
+<div class="line"><a id="l00494" name="l00494"></a><span class="lineno">  494</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00495" name="l00495"></a><span class="lineno">  495</span><span class="comment">     * Write access to local element.</span></div>
+<div class="line"><a id="l00496" name="l00496"></a><span class="lineno">  496</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00497" name="l00497"></a><span class="lineno">  497</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &amp;</div>
+<div class="line"><a id="l00498" name="l00498"></a><span class="lineno">  498</span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0b8c6ee8de8a5891548743f50325b48d">local_el</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_row</a>, <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_column</a>);</div>
+<div class="line"><a id="l00499" name="l00499"></a><span class="lineno">  499</span><span class="comment"></span> </div>
+<div class="line"><a id="l00500" name="l00500"></a><span class="lineno">  500</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00501" name="l00501"></a><span class="lineno">  501</span><span class="comment">     * Compute the Cholesky factorization of the matrix using ScaLAPACK</span></div>
+<div class="line"><a id="l00502" name="l00502"></a><span class="lineno">  502</span><span class="comment">     * function &lt;code&gt;pXpotrf&lt;/code&gt;. The result of the factorization is stored</span></div>
+<div class="line"><a id="l00503" name="l00503"></a><span class="lineno">  503</span><span class="comment">     * in this object.</span></div>
+<div class="line"><a id="l00504" name="l00504"></a><span class="lineno">  504</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00505" name="l00505"></a><span class="lineno">  505</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00506" name="l00506"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6e90313134e463ddf7374ee2023ba032">  506</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6e90313134e463ddf7374ee2023ba032">compute_cholesky_factorization</a>();</div>
+<div class="line"><a id="l00507" name="l00507"></a><span class="lineno">  507</span><span class="comment"></span> </div>
+<div class="line"><a id="l00508" name="l00508"></a><span class="lineno">  508</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00509" name="l00509"></a><span class="lineno">  509</span><span class="comment">     * Compute the LU factorization of the matrix using ScaLAPACK</span></div>
+<div class="line"><a id="l00510" name="l00510"></a><span class="lineno">  510</span><span class="comment">     * function &lt;code&gt;pXgetrf&lt;/code&gt; and partial pivoting with row interchanges.</span></div>
+<div class="line"><a id="l00511" name="l00511"></a><span class="lineno">  511</span><span class="comment">     * The result of the factorization is stored in this object.</span></div>
+<div class="line"><a id="l00512" name="l00512"></a><span class="lineno">  512</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00513" name="l00513"></a><span class="lineno">  513</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00514" name="l00514"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8ce68e532d59d501135b8c49f0ad174f">  514</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8ce68e532d59d501135b8c49f0ad174f">compute_lu_factorization</a>();</div>
+<div class="line"><a id="l00515" name="l00515"></a><span class="lineno">  515</span><span class="comment"></span> </div>
+<div class="line"><a id="l00516" name="l00516"></a><span class="lineno">  516</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00517" name="l00517"></a><span class="lineno">  517</span><span class="comment">     * Invert the matrix by first computing a Cholesky for hermitian matrices</span></div>
+<div class="line"><a id="l00518" name="l00518"></a><span class="lineno">  518</span><span class="comment">     * or a LU factorization for general matrices and then</span></div>
+<div class="line"><a id="l00519" name="l00519"></a><span class="lineno">  519</span><span class="comment">     * building the actual inverse using &lt;code&gt;pXpotri&lt;/code&gt; or</span></div>
+<div class="line"><a id="l00520" name="l00520"></a><span class="lineno">  520</span><span class="comment">     * &lt;code&gt;pXgetri&lt;/code&gt;. If the matrix is triangular, the LU factorization</span></div>
+<div class="line"><a id="l00521" name="l00521"></a><span class="lineno">  521</span><span class="comment">     * step is skipped, and &lt;code&gt;pXtrtri&lt;/code&gt; is used directly.</span></div>
+<div class="line"><a id="l00522" name="l00522"></a><span class="lineno">  522</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00523" name="l00523"></a><span class="lineno">  523</span><span class="comment">     * If a Cholesky or LU factorization has been applied previously,</span></div>
+<div class="line"><a id="l00524" name="l00524"></a><span class="lineno">  524</span><span class="comment">     * &lt;code&gt;pXpotri&lt;/code&gt; or &lt;code&gt;pXgetri&lt;/code&gt; are called directly.</span></div>
+<div class="line"><a id="l00525" name="l00525"></a><span class="lineno">  525</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00526" name="l00526"></a><span class="lineno">  526</span><span class="comment">     * The inverse is stored in this object.</span></div>
+<div class="line"><a id="l00527" name="l00527"></a><span class="lineno">  527</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00528" name="l00528"></a><span class="lineno">  528</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00529" name="l00529"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86e064ead5d748e9bfab51124535c735">  529</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86e064ead5d748e9bfab51124535c735">invert</a>();</div>
+<div class="line"><a id="l00530" name="l00530"></a><span class="lineno">  530</span><span class="comment"></span> </div>
+<div class="line"><a id="l00531" name="l00531"></a><span class="lineno">  531</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00532" name="l00532"></a><span class="lineno">  532</span><span class="comment">     * Scale the columns of the distributed matrix by the scalars provided in the array @p factors.</span></div>
+<div class="line"><a id="l00533" name="l00533"></a><span class="lineno">  533</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00534" name="l00534"></a><span class="lineno">  534</span><span class="comment">     * The array @p factors must have as many entries as the matrix columns.</span></div>
+<div class="line"><a id="l00535" name="l00535"></a><span class="lineno">  535</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00536" name="l00536"></a><span class="lineno">  536</span><span class="comment">     * Copies of @p factors have to be available on all processes of the underlying MPI communicator.</span></div>
+<div class="line"><a id="l00537" name="l00537"></a><span class="lineno">  537</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00538" name="l00538"></a><span class="lineno">  538</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00539" name="l00539"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aab1e407c313486935ec3721ab3a964f8">  539</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aab1e407c313486935ec3721ab3a964f8">scale_columns</a>(<span class="keyword">const</span> std::vector&lt;NumberType&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">factors</a>);</div>
+<div class="line"><a id="l00540" name="l00540"></a><span class="lineno">  540</span><span class="comment"></span> </div>
+<div class="line"><a id="l00541" name="l00541"></a><span class="lineno">  541</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00542" name="l00542"></a><span class="lineno">  542</span><span class="comment">     * Scale the rows of the distributed matrix by the scalars provided in the array @p factors.</span></div>
+<div class="line"><a id="l00543" name="l00543"></a><span class="lineno">  543</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00544" name="l00544"></a><span class="lineno">  544</span><span class="comment">     * The array @p factors must have as many entries as the matrix rows.</span></div>
+<div class="line"><a id="l00545" name="l00545"></a><span class="lineno">  545</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00546" name="l00546"></a><span class="lineno">  546</span><span class="comment">     * Copies of @p factors have to be available on all processes of the underlying MPI communicator.</span></div>
+<div class="line"><a id="l00547" name="l00547"></a><span class="lineno">  547</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00548" name="l00548"></a><span class="lineno">  548</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00549" name="l00549"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af2a0e3fdc8f1fd82872b936b8f411512">  549</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af2a0e3fdc8f1fd82872b936b8f411512">scale_rows</a>(<span class="keyword">const</span> std::vector&lt;NumberType&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">factors</a>);</div>
+<div class="line"><a id="l00550" name="l00550"></a><span class="lineno">  550</span> </div>
+<div class="line"><a id="l00551" name="l00551"></a><span class="lineno">  551</span><span class="comment"></span> </div>
+<div class="line"><a id="l00552" name="l00552"></a><span class="lineno">  552</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00553" name="l00553"></a><span class="lineno">  553</span><span class="comment">     * Scale the columns of the distributed matrix by the scalars provided in the array @p factors.</span></div>
+<div class="line"><a id="l00554" name="l00554"></a><span class="lineno">  554</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00555" name="l00555"></a><span class="lineno">  555</span><span class="comment">     * The array @p factors must have as many entries as the matrix columns.</span></div>
+<div class="line"><a id="l00556" name="l00556"></a><span class="lineno">  556</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00557" name="l00557"></a><span class="lineno">  557</span><span class="comment">     * Copies of @p factors have to be available on all processes of the underlying MPI communicator.</span></div>
+<div class="line"><a id="l00558" name="l00558"></a><span class="lineno">  558</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00559" name="l00559"></a><span class="lineno">  559</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00560" name="l00560"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8bc3849a2ce63c21eff33ed6c31ce0b3">  560</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8bc3849a2ce63c21eff33ed6c31ce0b3">scale_columns_realfactors</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">factors</a>);</div>
+<div class="line"><a id="l00561" name="l00561"></a><span class="lineno">  561</span><span class="comment"></span> </div>
+<div class="line"><a id="l00562" name="l00562"></a><span class="lineno">  562</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00563" name="l00563"></a><span class="lineno">  563</span><span class="comment">     * Scale the rows of the distributed matrix by the scalars provided in the array @p factors.</span></div>
+<div class="line"><a id="l00564" name="l00564"></a><span class="lineno">  564</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00565" name="l00565"></a><span class="lineno">  565</span><span class="comment">     * The array @p factors must have as many entries as the matrix rows.</span></div>
+<div class="line"><a id="l00566" name="l00566"></a><span class="lineno">  566</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00567" name="l00567"></a><span class="lineno">  567</span><span class="comment">     * Copies of @p factors have to be available on all processes of the underlying MPI communicator.</span></div>
+<div class="line"><a id="l00568" name="l00568"></a><span class="lineno">  568</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00569" name="l00569"></a><span class="lineno">  569</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00570" name="l00570"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a9281a7b0cfbe3a779e09aa5312229488">  570</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a9281a7b0cfbe3a779e09aa5312229488">scale_rows_realfactors</a>(<span class="keyword">const</span> std::vector&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">factors</a>);</div>
+<div class="line"><a id="l00571" name="l00571"></a><span class="lineno">  571</span><span class="comment"></span> </div>
+<div class="line"><a id="l00572" name="l00572"></a><span class="lineno">  572</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00573" name="l00573"></a><span class="lineno">  573</span><span class="comment">     * Computing selected eigenvalues and, optionally, the eigenvectors of the</span></div>
+<div class="line"><a id="l00574" name="l00574"></a><span class="lineno">  574</span><span class="comment">     * real hermitian matrix $\mathbf{A} \in \mathbb{R}^{M \times M}$.</span></div>
+<div class="line"><a id="l00575" name="l00575"></a><span class="lineno">  575</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00576" name="l00576"></a><span class="lineno">  576</span><span class="comment">     * The eigenvalues/eigenvectors are selected by prescribing a range of indices @p index_limits.</span></div>
+<div class="line"><a id="l00577" name="l00577"></a><span class="lineno">  577</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00578" name="l00578"></a><span class="lineno">  578</span><span class="comment">     * If successful, the computed eigenvalues are arranged in ascending order.</span></div>
+<div class="line"><a id="l00579" name="l00579"></a><span class="lineno">  579</span><span class="comment">     * The eigenvectors are stored in the columns of the matrix, thereby</span></div>
+<div class="line"><a id="l00580" name="l00580"></a><span class="lineno">  580</span><span class="comment">     * overwriting the original content of the matrix.</span></div>
+<div class="line"><a id="l00581" name="l00581"></a><span class="lineno">  581</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00582" name="l00582"></a><span class="lineno">  582</span><span class="comment">     * If all eigenvalues/eigenvectors have to be computed, pass the closed interval $ \left[ 0, M-1 \right] $ in @p index_limits.</span></div>
+<div class="line"><a id="l00583" name="l00583"></a><span class="lineno">  583</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00584" name="l00584"></a><span class="lineno">  584</span><span class="comment">     * Pass the closed interval $ \left[ M-r, M-1 \right] $ if the $r$ largest</span></div>
+<div class="line"><a id="l00585" name="l00585"></a><span class="lineno">  585</span><span class="comment">     * eigenvalues/eigenvectors are desired.</span></div>
+<div class="line"><a id="l00586" name="l00586"></a><span class="lineno">  586</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00587" name="l00587"></a><span class="lineno">  587</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00588" name="l00588"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aa81dd4d98eafdd4fe40db0b0133f2165">  588</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aa81dd4d98eafdd4fe40db0b0133f2165">eigenpairs_hermitian_by_index</a>(</div>
+<div class="line"><a id="l00589" name="l00589"></a><span class="lineno">  589</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">index_limits</a>,</div>
+<div class="line"><a id="l00590" name="l00590"></a><span class="lineno">  590</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">compute_eigenvectors</a>);</div>
+<div class="line"><a id="l00591" name="l00591"></a><span class="lineno">  591</span><span class="comment"></span> </div>
+<div class="line"><a id="l00592" name="l00592"></a><span class="lineno">  592</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00593" name="l00593"></a><span class="lineno">  593</span><span class="comment">     * Computing selected eigenvalues and, optionally, the eigenvectors of the</span></div>
+<div class="line"><a id="l00594" name="l00594"></a><span class="lineno">  594</span><span class="comment">     * real hermitian matrix $\mathbf{A} \in \mathbb{R}^{M \times M}$ using the</span></div>
+<div class="line"><a id="l00595" name="l00595"></a><span class="lineno">  595</span><span class="comment">     * MRRR algorithm.</span></div>
+<div class="line"><a id="l00596" name="l00596"></a><span class="lineno">  596</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00597" name="l00597"></a><span class="lineno">  597</span><span class="comment">     * The eigenvalues/eigenvectors are selected by prescribing a range of indices @p index_limits.</span></div>
+<div class="line"><a id="l00598" name="l00598"></a><span class="lineno">  598</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00599" name="l00599"></a><span class="lineno">  599</span><span class="comment">     * If successful, the computed eigenvalues are arranged in ascending order.</span></div>
+<div class="line"><a id="l00600" name="l00600"></a><span class="lineno">  600</span><span class="comment">     * The eigenvectors are stored in the columns of the matrix, thereby</span></div>
+<div class="line"><a id="l00601" name="l00601"></a><span class="lineno">  601</span><span class="comment">     * overwriting the original content of the matrix.</span></div>
+<div class="line"><a id="l00602" name="l00602"></a><span class="lineno">  602</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00603" name="l00603"></a><span class="lineno">  603</span><span class="comment">     * If all eigenvalues/eigenvectors have to be computed, pass the closed interval $ \left[ 0, M-1 \right] $ in @p index_limits.</span></div>
+<div class="line"><a id="l00604" name="l00604"></a><span class="lineno">  604</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00605" name="l00605"></a><span class="lineno">  605</span><span class="comment">     * Pass the closed interval $ \left[ M-r, M-1 \right] $ if the $r$ largest</span></div>
+<div class="line"><a id="l00606" name="l00606"></a><span class="lineno">  606</span><span class="comment">     * eigenvalues/eigenvectors are desired.</span></div>
+<div class="line"><a id="l00607" name="l00607"></a><span class="lineno">  607</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00608" name="l00608"></a><span class="lineno">  608</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00609" name="l00609"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5599c27fc237ac7e69999ba6d7d913d9">  609</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5599c27fc237ac7e69999ba6d7d913d9">eigenpairs_hermitian_by_index_MRRR</a>(</div>
+<div class="line"><a id="l00610" name="l00610"></a><span class="lineno">  610</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">index_limits</a>,</div>
+<div class="line"><a id="l00611" name="l00611"></a><span class="lineno">  611</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">compute_eigenvectors</a>);</div>
+<div class="line"><a id="l00612" name="l00612"></a><span class="lineno">  612</span> </div>
+<div class="line"><a id="l00613" name="l00613"></a><span class="lineno">  613</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00614" name="l00614"></a><span class="lineno">  614</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00615" name="l00615"></a><span class="lineno">  615</span><span class="comment">     * Computing selected eigenvalues and, optionally, the eigenvectors.</span></div>
+<div class="line"><a id="l00616" name="l00616"></a><span class="lineno">  616</span><span class="comment">     * The eigenvalues/eigenvectors are selected by either prescribing a range of indices @p index_limits</span></div>
+<div class="line"><a id="l00617" name="l00617"></a><span class="lineno">  617</span><span class="comment">     * or a range of values @p value_limits for the eigenvalues. The function will throw an exception</span></div>
+<div class="line"><a id="l00618" name="l00618"></a><span class="lineno">  618</span><span class="comment">     * if both ranges are prescribed (meaning that both ranges differ from the</span></div>
+<div class="line"><a id="l00619" name="l00619"></a><span class="lineno">  619</span><span class="comment">     * default value) as this ambiguity is prohibited. If successful, the</span></div>
+<div class="line"><a id="l00620" name="l00620"></a><span class="lineno">  620</span><span class="comment">     * computed eigenvalues are arranged in ascending order. The eigenvectors</span></div>
+<div class="line"><a id="l00621" name="l00621"></a><span class="lineno">  621</span><span class="comment">     * are stored in the columns of the matrix, thereby overwriting the original</span></div>
+<div class="line"><a id="l00622" name="l00622"></a><span class="lineno">  622</span><span class="comment">     * content of the matrix.</span></div>
+<div class="line"><a id="l00623" name="l00623"></a><span class="lineno">  623</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00624" name="l00624"></a><span class="lineno">  624</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00625" name="l00625"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af889f3eab21c47bee9dd4019a5db9c5a">  625</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af889f3eab21c47bee9dd4019a5db9c5a">eigenpairs_hermitian</a>(</div>
+<div class="line"><a id="l00626" name="l00626"></a><span class="lineno">  626</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">compute_eigenvectors</a>,</div>
+<div class="line"><a id="l00627" name="l00627"></a><span class="lineno">  627</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">index_limits</a> =</div>
+<div class="line"><a id="l00628" name="l00628"></a><span class="lineno">  628</span>        std::make_pair(dealii::numbers::invalid_unsigned_int,</div>
+<div class="line"><a id="l00629" name="l00629"></a><span class="lineno">  629</span>                       dealii::numbers::invalid_unsigned_int),</div>
+<div class="line"><a id="l00630" name="l00630"></a><span class="lineno">  630</span>      <span class="keyword">const</span> std::pair&lt;double, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">value_limits</a> =</div>
+<div class="line"><a id="l00631" name="l00631"></a><span class="lineno">  631</span>        std::make_pair(std::numeric_limits&lt;double&gt;::quiet_NaN(),</div>
+<div class="line"><a id="l00632" name="l00632"></a><span class="lineno">  632</span>                       std::numeric_limits&lt;double&gt;::quiet_NaN()));</div>
+<div class="line"><a id="l00633" name="l00633"></a><span class="lineno">  633</span><span class="comment"></span> </div>
+<div class="line"><a id="l00634" name="l00634"></a><span class="lineno">  634</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00635" name="l00635"></a><span class="lineno">  635</span><span class="comment">     * Computing selected eigenvalues and, optionally, the eigenvectors of the</span></div>
+<div class="line"><a id="l00636" name="l00636"></a><span class="lineno">  636</span><span class="comment">     * real hermitian matrix $\mathbf{A} \in \mathbb{R}^{M \times M}$ using the</span></div>
+<div class="line"><a id="l00637" name="l00637"></a><span class="lineno">  637</span><span class="comment">     * MRRR algorithm.</span></div>
+<div class="line"><a id="l00638" name="l00638"></a><span class="lineno">  638</span><span class="comment">     * The eigenvalues/eigenvectors are selected by either prescribing a range of indices @p index_limits</span></div>
+<div class="line"><a id="l00639" name="l00639"></a><span class="lineno">  639</span><span class="comment">     * or a range of values @p value_limits for the eigenvalues. The function will throw an exception</span></div>
+<div class="line"><a id="l00640" name="l00640"></a><span class="lineno">  640</span><span class="comment">     * if both ranges are prescribed (meaning that both ranges differ from the</span></div>
+<div class="line"><a id="l00641" name="l00641"></a><span class="lineno">  641</span><span class="comment">     * default value) as this ambiguity is prohibited.</span></div>
+<div class="line"><a id="l00642" name="l00642"></a><span class="lineno">  642</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00643" name="l00643"></a><span class="lineno">  643</span><span class="comment">     * By calling this function the original content of the matrix will be</span></div>
+<div class="line"><a id="l00644" name="l00644"></a><span class="lineno">  644</span><span class="comment">     * overwritten. If requested, the eigenvectors are stored in the columns of</span></div>
+<div class="line"><a id="l00645" name="l00645"></a><span class="lineno">  645</span><span class="comment">     * the matrix. Also in the case that just the eigenvalues are required, the</span></div>
+<div class="line"><a id="l00646" name="l00646"></a><span class="lineno">  646</span><span class="comment">     * content of the matrix will be overwritten.</span></div>
+<div class="line"><a id="l00647" name="l00647"></a><span class="lineno">  647</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00648" name="l00648"></a><span class="lineno">  648</span><span class="comment">     * If successful, the computed eigenvalues are arranged in ascending order.</span></div>
+<div class="line"><a id="l00649" name="l00649"></a><span class="lineno">  649</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00650" name="l00650"></a><span class="lineno">  650</span><span class="comment">     * @note Due to a bug in Netlib-ScaLAPACK, either all or no eigenvectors can be computed.</span></div>
+<div class="line"><a id="l00651" name="l00651"></a><span class="lineno">  651</span><span class="comment">     * Therefore, the input @p index_limits has to be set accordingly. Using Intel-MKL this restriction is not required.</span></div>
+<div class="line"><a id="l00652" name="l00652"></a><span class="lineno">  652</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00653" name="l00653"></a><span class="lineno">  653</span>    std::vector&lt;double&gt;</div>
+<div class="line"><a id="l00654" name="l00654"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab4ae288a0acc2add361f98cfe8312aa8">  654</a></span>    <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab4ae288a0acc2add361f98cfe8312aa8">eigenpairs_hermitian_MRRR</a>(</div>
+<div class="line"><a id="l00655" name="l00655"></a><span class="lineno">  655</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">compute_eigenvectors</a>,</div>
+<div class="line"><a id="l00656" name="l00656"></a><span class="lineno">  656</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">index_limits</a> =</div>
+<div class="line"><a id="l00657" name="l00657"></a><span class="lineno">  657</span>        std::make_pair(dealii::numbers::invalid_unsigned_int,</div>
+<div class="line"><a id="l00658" name="l00658"></a><span class="lineno">  658</span>                       dealii::numbers::invalid_unsigned_int),</div>
+<div class="line"><a id="l00659" name="l00659"></a><span class="lineno">  659</span>      <span class="keyword">const</span> std::pair&lt;double, double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">value_limits</a> =</div>
+<div class="line"><a id="l00660" name="l00660"></a><span class="lineno">  660</span>        std::make_pair(std::numeric_limits&lt;double&gt;::quiet_NaN(),</div>
+<div class="line"><a id="l00661" name="l00661"></a><span class="lineno">  661</span>                       std::numeric_limits&lt;double&gt;::quiet_NaN()));</div>
+<div class="line"><a id="l00662" name="l00662"></a><span class="lineno">  662</span> </div>
+<div class="line"><a id="l00663" name="l00663"></a><span class="lineno">  663</span><span class="comment"></span> </div>
+<div class="line"><a id="l00664" name="l00664"></a><span class="lineno">  664</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00665" name="l00665"></a><span class="lineno">  665</span><span class="comment">     * local storage</span></div>
+<div class="line"><a id="l00666" name="l00666"></a><span class="lineno">  666</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00667" name="l00667"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a17d00924f0fcea84daf1de84d669654f">  667</a></span>    std::vector&lt;NumberType&gt; <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a17d00924f0fcea84daf1de84d669654f">values</a>;</div>
+<div class="line"><a id="l00668" name="l00668"></a><span class="lineno">  668</span><span class="comment"></span> </div>
+<div class="line"><a id="l00669" name="l00669"></a><span class="lineno">  669</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00670" name="l00670"></a><span class="lineno">  670</span><span class="comment">     * Since ScaLAPACK operations notoriously change the meaning of the matrix</span></div>
+<div class="line"><a id="l00671" name="l00671"></a><span class="lineno">  671</span><span class="comment">     * entries, we record the current state after the last operation here.</span></div>
+<div class="line"><a id="l00672" name="l00672"></a><span class="lineno">  672</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00673" name="l00673"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a92f0c297eb4bf18aabc413b2b698c5af">  673</a></span>    <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">dftfe::LAPACKSupport::State</a> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a92f0c297eb4bf18aabc413b2b698c5af">state</a>;</div>
+<div class="line"><a id="l00674" name="l00674"></a><span class="lineno">  674</span><span class="comment"></span> </div>
+<div class="line"><a id="l00675" name="l00675"></a><span class="lineno">  675</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00676" name="l00676"></a><span class="lineno">  676</span><span class="comment">     * Additional property of the matrix which may help to select more</span></div>
+<div class="line"><a id="l00677" name="l00677"></a><span class="lineno">  677</span><span class="comment">     * efficient ScaLAPACK functions.</span></div>
+<div class="line"><a id="l00678" name="l00678"></a><span class="lineno">  678</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00679" name="l00679"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">  679</a></span>    <a class="code hl_enumeration" href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">property</a>;</div>
+<div class="line"><a id="l00680" name="l00680"></a><span class="lineno">  680</span><span class="comment"></span> </div>
+<div class="line"><a id="l00681" name="l00681"></a><span class="lineno">  681</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00682" name="l00682"></a><span class="lineno">  682</span><span class="comment">     * A shared pointer to a dealii::Utilities::MPI::ProcessGrid object which</span></div>
+<div class="line"><a id="l00683" name="l00683"></a><span class="lineno">  683</span><span class="comment">     * contains a BLACS context and a MPI communicator, as well as other</span></div>
+<div class="line"><a id="l00684" name="l00684"></a><span class="lineno">  684</span><span class="comment">     * necessary data structures.</span></div>
+<div class="line"><a id="l00685" name="l00685"></a><span class="lineno">  685</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00686" name="l00686"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b6dd32bd3f44887d3833ee19fcc44bd">  686</a></span>    std::shared_ptr&lt;const dftfe::ProcessGrid&gt; <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b6dd32bd3f44887d3833ee19fcc44bd">grid</a>;</div>
+<div class="line"><a id="l00687" name="l00687"></a><span class="lineno">  687</span><span class="comment"></span> </div>
+<div class="line"><a id="l00688" name="l00688"></a><span class="lineno">  688</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00689" name="l00689"></a><span class="lineno">  689</span><span class="comment">     * Number of rows in the matrix.</span></div>
+<div class="line"><a id="l00690" name="l00690"></a><span class="lineno">  690</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00691" name="l00691"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a45b24efb278a43b1696a379a2b332bab">  691</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a45b24efb278a43b1696a379a2b332bab">n_rows</a>;</div>
+<div class="line"><a id="l00692" name="l00692"></a><span class="lineno">  692</span><span class="comment"></span> </div>
+<div class="line"><a id="l00693" name="l00693"></a><span class="lineno">  693</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00694" name="l00694"></a><span class="lineno">  694</span><span class="comment">     * Number of columns in the matrix.</span></div>
+<div class="line"><a id="l00695" name="l00695"></a><span class="lineno">  695</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00696" name="l00696"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63d09a13a0bedeeb0e38abc743584d2c">  696</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63d09a13a0bedeeb0e38abc743584d2c">n_columns</a>;</div>
+<div class="line"><a id="l00697" name="l00697"></a><span class="lineno">  697</span><span class="comment"></span> </div>
+<div class="line"><a id="l00698" name="l00698"></a><span class="lineno">  698</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00699" name="l00699"></a><span class="lineno">  699</span><span class="comment">     * Row block size.</span></div>
+<div class="line"><a id="l00700" name="l00700"></a><span class="lineno">  700</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00701" name="l00701"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac49f03ec236b08f7670343cf072f912d">  701</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac49f03ec236b08f7670343cf072f912d">row_block_size</a>;</div>
+<div class="line"><a id="l00702" name="l00702"></a><span class="lineno">  702</span><span class="comment"></span> </div>
+<div class="line"><a id="l00703" name="l00703"></a><span class="lineno">  703</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00704" name="l00704"></a><span class="lineno">  704</span><span class="comment">     * Column block size.</span></div>
+<div class="line"><a id="l00705" name="l00705"></a><span class="lineno">  705</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00706" name="l00706"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab16408c54c2082adfbca8c7a143f5028">  706</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab16408c54c2082adfbca8c7a143f5028">column_block_size</a>;</div>
+<div class="line"><a id="l00707" name="l00707"></a><span class="lineno">  707</span><span class="comment"></span> </div>
+<div class="line"><a id="l00708" name="l00708"></a><span class="lineno">  708</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00709" name="l00709"></a><span class="lineno">  709</span><span class="comment">     * Number of rows in the matrix owned by the current process.</span></div>
+<div class="line"><a id="l00710" name="l00710"></a><span class="lineno">  710</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00711" name="l00711"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac2cb492c0c59c42dcc736ed44e51bd19">  711</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac2cb492c0c59c42dcc736ed44e51bd19">n_local_rows</a>;</div>
+<div class="line"><a id="l00712" name="l00712"></a><span class="lineno">  712</span><span class="comment"></span> </div>
+<div class="line"><a id="l00713" name="l00713"></a><span class="lineno">  713</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00714" name="l00714"></a><span class="lineno">  714</span><span class="comment">     * Number of columns in the matrix owned by the current process.</span></div>
+<div class="line"><a id="l00715" name="l00715"></a><span class="lineno">  715</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00716" name="l00716"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6d39f988166252b4f4a3347ea9bb97e6">  716</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6d39f988166252b4f4a3347ea9bb97e6">n_local_columns</a>;</div>
+<div class="line"><a id="l00717" name="l00717"></a><span class="lineno">  717</span><span class="comment"></span> </div>
+<div class="line"><a id="l00718" name="l00718"></a><span class="lineno">  718</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00719" name="l00719"></a><span class="lineno">  719</span><span class="comment">     * ScaLAPACK description vector.</span></div>
+<div class="line"><a id="l00720" name="l00720"></a><span class="lineno">  720</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00721" name="l00721"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad1e8ef421c85085add7e872f8f909f64">  721</a></span>    <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad1e8ef421c85085add7e872f8f909f64">descriptor</a>[9];</div>
+<div class="line"><a id="l00722" name="l00722"></a><span class="lineno">  722</span><span class="comment"></span> </div>
+<div class="line"><a id="l00723" name="l00723"></a><span class="lineno">  723</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00724" name="l00724"></a><span class="lineno">  724</span><span class="comment">     * Workspace array.</span></div>
+<div class="line"><a id="l00725" name="l00725"></a><span class="lineno">  725</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00726" name="l00726"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a09defcc09c77964515a883863d4db5d2">  726</a></span>    <span class="keyword">mutable</span> std::vector&lt;NumberType&gt; <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a09defcc09c77964515a883863d4db5d2">work</a>;</div>
+<div class="line"><a id="l00727" name="l00727"></a><span class="lineno">  727</span><span class="comment"></span> </div>
+<div class="line"><a id="l00728" name="l00728"></a><span class="lineno">  728</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00729" name="l00729"></a><span class="lineno">  729</span><span class="comment">     * Integer workspace array.</span></div>
+<div class="line"><a id="l00730" name="l00730"></a><span class="lineno">  730</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00731" name="l00731"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a73b06a7b0b749dda371a610d5ef31b3b">  731</a></span>    <span class="keyword">mutable</span> std::vector&lt;int&gt; <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a73b06a7b0b749dda371a610d5ef31b3b">iwork</a>;</div>
+<div class="line"><a id="l00732" name="l00732"></a><span class="lineno">  732</span><span class="comment"></span> </div>
+<div class="line"><a id="l00733" name="l00733"></a><span class="lineno">  733</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00734" name="l00734"></a><span class="lineno">  734</span><span class="comment">     * Integer array holding pivoting information required</span></div>
+<div class="line"><a id="l00735" name="l00735"></a><span class="lineno">  735</span><span class="comment">     * by ScaLAPACK&#39;s matrix factorization routines.</span></div>
+<div class="line"><a id="l00736" name="l00736"></a><span class="lineno">  736</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00737" name="l00737"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2005c068c6ebfb84b9b96827e40675d6">  737</a></span>    std::vector&lt;int&gt; <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2005c068c6ebfb84b9b96827e40675d6">ipiv</a>;</div>
+<div class="line"><a id="l00738" name="l00738"></a><span class="lineno">  738</span><span class="comment"></span> </div>
+<div class="line"><a id="l00739" name="l00739"></a><span class="lineno">  739</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00740" name="l00740"></a><span class="lineno">  740</span><span class="comment">     * A character to define where elements are stored in case</span></div>
+<div class="line"><a id="l00741" name="l00741"></a><span class="lineno">  741</span><span class="comment">     * ScaLAPACK operations support this.</span></div>
+<div class="line"><a id="l00742" name="l00742"></a><span class="lineno">  742</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00743" name="l00743"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad47f6241046a290b56afe3015f68d562">  743</a></span>    <span class="keyword">const</span> <span class="keywordtype">char</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad47f6241046a290b56afe3015f68d562">uplo</a>;</div>
+<div class="line"><a id="l00744" name="l00744"></a><span class="lineno">  744</span><span class="comment"></span> </div>
+<div class="line"><a id="l00745" name="l00745"></a><span class="lineno">  745</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00746" name="l00746"></a><span class="lineno">  746</span><span class="comment">     * The process row of the process grid over which the first row</span></div>
+<div class="line"><a id="l00747" name="l00747"></a><span class="lineno">  747</span><span class="comment">     * of the global matrix is distributed.</span></div>
+<div class="line"><a id="l00748" name="l00748"></a><span class="lineno">  748</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00749" name="l00749"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae97503a5c7979bb0dc1fb4255c261f4a">  749</a></span>    <span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae97503a5c7979bb0dc1fb4255c261f4a">first_process_row</a>;</div>
+<div class="line"><a id="l00750" name="l00750"></a><span class="lineno">  750</span><span class="comment"></span> </div>
+<div class="line"><a id="l00751" name="l00751"></a><span class="lineno">  751</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00752" name="l00752"></a><span class="lineno">  752</span><span class="comment">     * The process column of the process grid over which the first column</span></div>
+<div class="line"><a id="l00753" name="l00753"></a><span class="lineno">  753</span><span class="comment">     * of the global matrix is distributed.</span></div>
+<div class="line"><a id="l00754" name="l00754"></a><span class="lineno">  754</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00755" name="l00755"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac3182cb7ef74187d6653acf1a0f631a5">  755</a></span>    <span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac3182cb7ef74187d6653acf1a0f631a5">first_process_column</a>;</div>
+<div class="line"><a id="l00756" name="l00756"></a><span class="lineno">  756</span><span class="comment"></span> </div>
+<div class="line"><a id="l00757" name="l00757"></a><span class="lineno">  757</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00758" name="l00758"></a><span class="lineno">  758</span><span class="comment">     * Global row index that determines where to start a submatrix.</span></div>
+<div class="line"><a id="l00759" name="l00759"></a><span class="lineno">  759</span><span class="comment">     * Currently this equals unity, as we don&#39;t use submatrices.</span></div>
+<div class="line"><a id="l00760" name="l00760"></a><span class="lineno">  760</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00761" name="l00761"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8d0ce8a69e77fa11614929042bd3e276">  761</a></span>    <span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8d0ce8a69e77fa11614929042bd3e276">submatrix_row</a>;</div>
+<div class="line"><a id="l00762" name="l00762"></a><span class="lineno">  762</span><span class="comment"></span> </div>
+<div class="line"><a id="l00763" name="l00763"></a><span class="lineno">  763</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00764" name="l00764"></a><span class="lineno">  764</span><span class="comment">     * Global column index that determines where to start a submatrix.</span></div>
+<div class="line"><a id="l00765" name="l00765"></a><span class="lineno">  765</span><span class="comment">     * Currently this equals unity, as we don&#39;t use submatrices.</span></div>
+<div class="line"><a id="l00766" name="l00766"></a><span class="lineno">  766</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00767" name="l00767"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac8bdfe5c541d0464e16ed95c56b00e0">  767</a></span>    <span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac8bdfe5c541d0464e16ed95c56b00e0">submatrix_column</a>;</div>
+<div class="line"><a id="l00768" name="l00768"></a><span class="lineno">  768</span><span class="comment"></span> </div>
+<div class="line"><a id="l00769" name="l00769"></a><span class="lineno">  769</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00770" name="l00770"></a><span class="lineno">  770</span><span class="comment">     * Thread mutex.</span></div>
+<div class="line"><a id="l00771" name="l00771"></a><span class="lineno">  771</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00772" name="l00772"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a69ba2bb657ecfddf57a777ef0b15ccab">  772</a></span>    <span class="keyword">mutable</span> dealii::Threads::Mutex <a class="code hl_variable" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a69ba2bb657ecfddf57a777ef0b15ccab">mutex</a>;</div>
+<div class="line"><a id="l00773" name="l00773"></a><span class="lineno">  773</span>  };</div>
+</div>
+<div class="line"><a id="l00774" name="l00774"></a><span class="lineno">  774</span> </div>
+<div class="line"><a id="l00775" name="l00775"></a><span class="lineno">  775</span>  <span class="comment">// ----------------------- inline functions ----------------------------</span></div>
+<div class="line"><a id="l00776" name="l00776"></a><span class="lineno">  776</span> </div>
+<div class="line"><a id="l00777" name="l00777"></a><span class="lineno">  777</span><span class="preprocessor">#ifndef DOXYGEN</span></div>
+<div class="line"><a id="l00778" name="l00778"></a><span class="lineno">  778</span> </div>
+<div class="line"><a id="l00779" name="l00779"></a><span class="lineno">  779</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00780" name="l00780"></a><span class="lineno">  780</span>  <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a></div>
+<div class="foldopen" id="foldopen00781" data-start="{" data-end="}">
+<div class="line"><a id="l00781" name="l00781"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0b8c6ee8de8a5891548743f50325b48d">  781</a></span>  <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0b8c6ee8de8a5891548743f50325b48d">ScaLAPACKMatrix&lt;NumberType&gt;::local_el</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_row</a>,</div>
+<div class="line"><a id="l00782" name="l00782"></a><span class="lineno">  782</span>                                        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_column</a>)<span class="keyword"> const</span></div>
+<div class="line"><a id="l00783" name="l00783"></a><span class="lineno">  783</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00784" name="l00784"></a><span class="lineno">  784</span>    <span class="keywordflow">return</span> <a class="code hl_enumvalue" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7af09cc7ee3a9a93273f4b80601cafb00c">values</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_column</a> * n_local_rows + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_row</a>];</div>
+<div class="line"><a id="l00785" name="l00785"></a><span class="lineno">  785</span>    <span class="comment">// return (*this)(loc_row, loc_column);</span></div>
+<div class="line"><a id="l00786" name="l00786"></a><span class="lineno">  786</span>  }</div>
+</div>
+<div class="line"><a id="l00787" name="l00787"></a><span class="lineno">  787</span> </div>
+<div class="line"><a id="l00788" name="l00788"></a><span class="lineno">  788</span> </div>
+<div class="line"><a id="l00789" name="l00789"></a><span class="lineno">  789</span> </div>
+<div class="line"><a id="l00790" name="l00790"></a><span class="lineno">  790</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00791" name="l00791"></a><span class="lineno">  791</span>  <span class="keyword">inline</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">NumberType</a> &amp;</div>
+<div class="foldopen" id="foldopen00792" data-start="{" data-end="}">
+<div class="line"><a id="l00792" name="l00792"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a112944e3abfbe79f60b311a170a60de9">  792</a></span>  <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0b8c6ee8de8a5891548743f50325b48d">ScaLAPACKMatrix&lt;NumberType&gt;::local_el</a>(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_row</a>,</div>
+<div class="line"><a id="l00793" name="l00793"></a><span class="lineno">  793</span>                                        <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_column</a>)</div>
+<div class="line"><a id="l00794" name="l00794"></a><span class="lineno">  794</span>  {</div>
+<div class="line"><a id="l00795" name="l00795"></a><span class="lineno">  795</span>    <span class="keywordflow">return</span> <a class="code hl_enumvalue" href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7af09cc7ee3a9a93273f4b80601cafb00c">values</a>[<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_column</a> * n_local_rows + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">loc_row</a>];</div>
+<div class="line"><a id="l00796" name="l00796"></a><span class="lineno">  796</span>    <span class="comment">// return (*this)(loc_row, loc_column);</span></div>
+<div class="line"><a id="l00797" name="l00797"></a><span class="lineno">  797</span>  }</div>
+</div>
+<div class="line"><a id="l00798" name="l00798"></a><span class="lineno">  798</span> </div>
+<div class="line"><a id="l00799" name="l00799"></a><span class="lineno">  799</span> </div>
+<div class="line"><a id="l00800" name="l00800"></a><span class="lineno">  800</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00801" name="l00801"></a><span class="lineno">  801</span>  <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00802" data-start="{" data-end="}">
+<div class="line"><a id="l00802" name="l00802"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a58e8a50bfee69f4bf767b41fd4621f52">  802</a></span>  <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a58e8a50bfee69f4bf767b41fd4621f52">ScaLAPACKMatrix&lt;NumberType&gt;::m</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00803" name="l00803"></a><span class="lineno">  803</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00804" name="l00804"></a><span class="lineno">  804</span>    <span class="keywordflow">return</span> n_rows;</div>
+<div class="line"><a id="l00805" name="l00805"></a><span class="lineno">  805</span>  }</div>
+</div>
+<div class="line"><a id="l00806" name="l00806"></a><span class="lineno">  806</span> </div>
+<div class="line"><a id="l00807" name="l00807"></a><span class="lineno">  807</span> </div>
+<div class="line"><a id="l00808" name="l00808"></a><span class="lineno">  808</span> </div>
+<div class="line"><a id="l00809" name="l00809"></a><span class="lineno">  809</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00810" name="l00810"></a><span class="lineno">  810</span>  <span class="keyword">inline</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00811" data-start="{" data-end="}">
+<div class="line"><a id="l00811" name="l00811"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a41c494fd3964387d621a45c8f25e664d">  811</a></span>  <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a41c494fd3964387d621a45c8f25e664d">ScaLAPACKMatrix&lt;NumberType&gt;::n</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00812" name="l00812"></a><span class="lineno">  812</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00813" name="l00813"></a><span class="lineno">  813</span>    <span class="keywordflow">return</span> n_columns;</div>
+<div class="line"><a id="l00814" name="l00814"></a><span class="lineno">  814</span>  }</div>
+</div>
+<div class="line"><a id="l00815" name="l00815"></a><span class="lineno">  815</span> </div>
+<div class="line"><a id="l00816" name="l00816"></a><span class="lineno">  816</span> </div>
+<div class="line"><a id="l00817" name="l00817"></a><span class="lineno">  817</span> </div>
+<div class="line"><a id="l00818" name="l00818"></a><span class="lineno">  818</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00819" name="l00819"></a><span class="lineno">  819</span>  <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00820" data-start="{" data-end="}">
+<div class="line"><a id="l00820" name="l00820"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a34aea7e92abd44b2a47142f2fa546671">  820</a></span>  <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a34aea7e92abd44b2a47142f2fa546671">ScaLAPACKMatrix&lt;NumberType&gt;::local_m</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00821" name="l00821"></a><span class="lineno">  821</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00822" name="l00822"></a><span class="lineno">  822</span>    <span class="keywordflow">return</span> n_local_rows;</div>
+<div class="line"><a id="l00823" name="l00823"></a><span class="lineno">  823</span>  }</div>
+</div>
+<div class="line"><a id="l00824" name="l00824"></a><span class="lineno">  824</span> </div>
+<div class="line"><a id="l00825" name="l00825"></a><span class="lineno">  825</span> </div>
+<div class="line"><a id="l00826" name="l00826"></a><span class="lineno">  826</span> </div>
+<div class="line"><a id="l00827" name="l00827"></a><span class="lineno">  827</span>  <span class="keyword">template</span> &lt;<span class="keyword">typename</span> NumberType&gt;</div>
+<div class="line"><a id="l00828" name="l00828"></a><span class="lineno">  828</span>  <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span></div>
+<div class="foldopen" id="foldopen00829" data-start="{" data-end="}">
+<div class="line"><a id="l00829" name="l00829"></a><span class="lineno"><a class="line" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1022e93c172ae09f9f976f769435dc82">  829</a></span>  <a class="code hl_function" href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1022e93c172ae09f9f976f769435dc82">ScaLAPACKMatrix&lt;NumberType&gt;::local_n</a>()<span class="keyword"> const</span></div>
+<div class="line"><a id="l00830" name="l00830"></a><span class="lineno">  830</span><span class="keyword">  </span>{</div>
+<div class="line"><a id="l00831" name="l00831"></a><span class="lineno">  831</span>    <span class="keywordflow">return</span> n_local_columns;</div>
+<div class="line"><a id="l00832" name="l00832"></a><span class="lineno">  832</span>  }</div>
+</div>
+<div class="line"><a id="l00833" name="l00833"></a><span class="lineno">  833</span> </div>
+<div class="line"><a id="l00834" name="l00834"></a><span class="lineno">  834</span> </div>
+<div class="line"><a id="l00835" name="l00835"></a><span class="lineno">  835</span><span class="preprocessor">#endif </span><span class="comment">// DOXYGEN</span></div>
+<div class="line"><a id="l00836" name="l00836"></a><span class="lineno">  836</span> </div>
+<div class="line"><a id="l00837" name="l00837"></a><span class="lineno">  837</span> </div>
+<div class="line"><a id="l00838" name="l00838"></a><span class="lineno">  838</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00839" name="l00839"></a><span class="lineno">  839</span><span class="preprocessor">#endif </span><span class="comment">// ScaLAPACKMatrix_H_</span></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html">dftfe::ScaLAPACKMatrix</a></div><div class="ttdoc">Scalapack wrapper adapted from dealii library and extended implementation to complex datatype.</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:37</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a04dd4e08159c26e5fae262f9ca8dc183"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a04dd4e08159c26e5fae262f9ca8dc183">dftfe::ScaLAPACKMatrix::copy_conjugate_transposed</a></div><div class="ttdeci">void copy_conjugate_transposed(const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a09defcc09c77964515a883863d4db5d2"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a09defcc09c77964515a883863d4db5d2">dftfe::ScaLAPACKMatrix::work</a></div><div class="ttdeci">std::vector&lt; NumberType &gt; work</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:726</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a0b8c6ee8de8a5891548743f50325b48d"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0b8c6ee8de8a5891548743f50325b48d">dftfe::ScaLAPACKMatrix::local_el</a></div><div class="ttdeci">NumberType local_el(const unsigned int loc_row, const unsigned int loc_column) const</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:781</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a0c818961322247597311ada36af4c6b7"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a0c818961322247597311ada36af4c6b7">dftfe::ScaLAPACKMatrix::property</a></div><div class="ttdeci">dftfe::LAPACKSupport::Property property</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:679</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a1022e93c172ae09f9f976f769435dc82"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1022e93c172ae09f9f976f769435dc82">dftfe::ScaLAPACKMatrix::local_n</a></div><div class="ttdeci">unsigned int local_n() const</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:829</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a1144c2f751a2e2d6245dcde85d9958d1"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1144c2f751a2e2d6245dcde85d9958d1">dftfe::ScaLAPACKMatrix::reinit</a></div><div class="ttdeci">void reinit(const size_type size, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;process_grid, const size_type block_size=32, const dftfe::LAPACKSupport::Property property=dftfe::LAPACKSupport::Property::hermitian)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a11af4d9095e63de77c07fbcf1b34f367"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a11af4d9095e63de77c07fbcf1b34f367">dftfe::ScaLAPACKMatrix::global_column</a></div><div class="ttdeci">unsigned int global_column(const unsigned int loc_column) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a17d00924f0fcea84daf1de84d669654f"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a17d00924f0fcea84daf1de84d669654f">dftfe::ScaLAPACKMatrix::values</a></div><div class="ttdeci">std::vector&lt; NumberType &gt; values</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:667</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a1a08450144cb221e7ebaa5cf0ba1a02b"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1a08450144cb221e7ebaa5cf0ba1a02b">dftfe::ScaLAPACKMatrix::reinit</a></div><div class="ttdeci">void reinit(const size_type n_rows, const size_type n_columns, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;process_grid, const size_type row_block_size=32, const size_type column_block_size=32, const dftfe::LAPACKSupport::Property property=dftfe::LAPACKSupport::Property::general)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a1b6277fcc0a927bb6bed309eaaef18cc"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a1b6277fcc0a927bb6bed309eaaef18cc">dftfe::ScaLAPACKMatrix::get_state</a></div><div class="ttdeci">dftfe::LAPACKSupport::State get_state() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a2005c068c6ebfb84b9b96827e40675d6"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2005c068c6ebfb84b9b96827e40675d6">dftfe::ScaLAPACKMatrix::ipiv</a></div><div class="ttdeci">std::vector&lt; int &gt; ipiv</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:737</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a245caef57db69751ecdebc120ff4b456"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a245caef57db69751ecdebc120ff4b456">dftfe::ScaLAPACKMatrix::mult</a></div><div class="ttdeci">void mult(const NumberType b, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const NumberType c, ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const bool transpose_A=false, const bool transpose_B=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a2b6dd32bd3f44887d3833ee19fcc44bd"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b6dd32bd3f44887d3833ee19fcc44bd">dftfe::ScaLAPACKMatrix::grid</a></div><div class="ttdeci">std::shared_ptr&lt; const dftfe::ProcessGrid &gt; grid</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:686</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a2b846add6ba88a8e9b1f1af7750e3a9c"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2b846add6ba88a8e9b1f1af7750e3a9c">dftfe::ScaLAPACKMatrix::copy_to</a></div><div class="ttdeci">void copy_to(ScaLAPACKMatrix&lt; NumberType &gt; &amp;dest) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a2dce63d8bd4dccf4624d41350398107e"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a2dce63d8bd4dccf4624d41350398107e">dftfe::ScaLAPACKMatrix::zmmult</a></div><div class="ttdeci">void zmmult(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a34aea7e92abd44b2a47142f2fa546671"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a34aea7e92abd44b2a47142f2fa546671">dftfe::ScaLAPACKMatrix::local_m</a></div><div class="ttdeci">unsigned int local_m() const</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:820</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a41c494fd3964387d621a45c8f25e664d"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a41c494fd3964387d621a45c8f25e664d">dftfe::ScaLAPACKMatrix::n</a></div><div class="ttdeci">size_type n() const</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:811</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a42d20c5ad908996be22d9bc6a452e5d4"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a42d20c5ad908996be22d9bc6a452e5d4">dftfe::ScaLAPACKMatrix::add</a></div><div class="ttdeci">void add(const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const NumberType a=0., const NumberType b=1., const bool transpose_B=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a45b24efb278a43b1696a379a2b332bab"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a45b24efb278a43b1696a379a2b332bab">dftfe::ScaLAPACKMatrix::n_rows</a></div><div class="ttdeci">int n_rows</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:691</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a46ffac5802f6c8aa4e4f8faf739b85f7"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a46ffac5802f6c8aa4e4f8faf739b85f7">dftfe::ScaLAPACKMatrix::conjugate</a></div><div class="ttdeci">void conjugate()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a5599c27fc237ac7e69999ba6d7d913d9"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5599c27fc237ac7e69999ba6d7d913d9">dftfe::ScaLAPACKMatrix::eigenpairs_hermitian_by_index_MRRR</a></div><div class="ttdeci">std::vector&lt; double &gt; eigenpairs_hermitian_by_index_MRRR(const std::pair&lt; unsigned int, unsigned int &gt; &amp;index_limits, const bool compute_eigenvectors)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a58e8a50bfee69f4bf767b41fd4621f52"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a58e8a50bfee69f4bf767b41fd4621f52">dftfe::ScaLAPACKMatrix::m</a></div><div class="ttdeci">size_type m() const</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:802</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a5c7da23c4243e9ace668a66239039bed"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a5c7da23c4243e9ace668a66239039bed">dftfe::ScaLAPACKMatrix::set_property</a></div><div class="ttdeci">void set_property(const dftfe::LAPACKSupport::Property property)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a6025e77abed29ca914a56ae5e11f00e0"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6025e77abed29ca914a56ae5e11f00e0">dftfe::ScaLAPACKMatrix::ScaLAPACKMatrix</a></div><div class="ttdeci">ScaLAPACKMatrix(const size_type size, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;process_grid, const size_type block_size=32, const dftfe::LAPACKSupport::Property property=dftfe::LAPACKSupport::Property::hermitian)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a6213590579de7473604c7b7fc7fb1dcc"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6213590579de7473604c7b7fc7fb1dcc">dftfe::ScaLAPACKMatrix::get_property</a></div><div class="ttdeci">dftfe::LAPACKSupport::Property get_property() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a63411b9232cad71c462c8fa9e057bd56"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63411b9232cad71c462c8fa9e057bd56">dftfe::ScaLAPACKMatrix::zCmmult</a></div><div class="ttdeci">void zCmmult(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a63d09a13a0bedeeb0e38abc743584d2c"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a63d09a13a0bedeeb0e38abc743584d2c">dftfe::ScaLAPACKMatrix::n_columns</a></div><div class="ttdeci">int n_columns</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:696</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a69ba2bb657ecfddf57a777ef0b15ccab"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a69ba2bb657ecfddf57a777ef0b15ccab">dftfe::ScaLAPACKMatrix::mutex</a></div><div class="ttdeci">dealii::Threads::Mutex mutex</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:772</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a6b2ff1dc6410222c2fca0d20fe8ef983"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6b2ff1dc6410222c2fca0d20fe8ef983">dftfe::ScaLAPACKMatrix::zadd</a></div><div class="ttdeci">void zadd(const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const NumberType a=0., const NumberType b=1., const bool conjugate_transpose_B=false)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a6d39f988166252b4f4a3347ea9bb97e6"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6d39f988166252b4f4a3347ea9bb97e6">dftfe::ScaLAPACKMatrix::n_local_columns</a></div><div class="ttdeci">int n_local_columns</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:716</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a6e90313134e463ddf7374ee2023ba032"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6e90313134e463ddf7374ee2023ba032">dftfe::ScaLAPACKMatrix::compute_cholesky_factorization</a></div><div class="ttdeci">void compute_cholesky_factorization()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a6f9a582f73de96239b2ffa4ead2934cd"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a6f9a582f73de96239b2ffa4ead2934cd">dftfe::ScaLAPACKMatrix::Tmmult</a></div><div class="ttdeci">void Tmmult(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a707a28c545abba69394929b0ff934fdd"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a707a28c545abba69394929b0ff934fdd">dftfe::ScaLAPACKMatrix::mTmult</a></div><div class="ttdeci">void mTmult(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a73b06a7b0b749dda371a610d5ef31b3b"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a73b06a7b0b749dda371a610d5ef31b3b">dftfe::ScaLAPACKMatrix::iwork</a></div><div class="ttdeci">std::vector&lt; int &gt; iwork</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:731</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a86e064ead5d748e9bfab51124535c735"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86e064ead5d748e9bfab51124535c735">dftfe::ScaLAPACKMatrix::invert</a></div><div class="ttdeci">void invert()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a86f3f5e5913f82d3e303e55728179b90"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a86f3f5e5913f82d3e303e55728179b90">dftfe::ScaLAPACKMatrix::zmCmult</a></div><div class="ttdeci">void zmCmult(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a877a61dc7a8aa371b9f7655268cf4cd3"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a877a61dc7a8aa371b9f7655268cf4cd3">dftfe::ScaLAPACKMatrix::ScaLAPACKMatrix</a></div><div class="ttdeci">ScaLAPACKMatrix(const size_type n_rows, const size_type n_columns, const std::shared_ptr&lt; const dftfe::ProcessGrid &gt; &amp;process_grid, const size_type row_block_size=32, const size_type column_block_size=32, const dftfe::LAPACKSupport::Property property=dftfe::LAPACKSupport::Property::general)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a88d041424c4ab89f58557c1c92e167c0"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a88d041424c4ab89f58557c1c92e167c0">dftfe::ScaLAPACKMatrix::zmult</a></div><div class="ttdeci">void zmult(const NumberType b, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const NumberType c, ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const bool conjugate_transpose_A=false, const bool conjugate_transpose_B=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a8bc3849a2ce63c21eff33ed6c31ce0b3"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8bc3849a2ce63c21eff33ed6c31ce0b3">dftfe::ScaLAPACKMatrix::scale_columns_realfactors</a></div><div class="ttdeci">void scale_columns_realfactors(const std::vector&lt; double &gt; &amp;factors)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a8ce68e532d59d501135b8c49f0ad174f"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8ce68e532d59d501135b8c49f0ad174f">dftfe::ScaLAPACKMatrix::compute_lu_factorization</a></div><div class="ttdeci">void compute_lu_factorization()</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a8d0ce8a69e77fa11614929042bd3e276"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a8d0ce8a69e77fa11614929042bd3e276">dftfe::ScaLAPACKMatrix::submatrix_row</a></div><div class="ttdeci">const int submatrix_row</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:761</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a9281a7b0cfbe3a779e09aa5312229488"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a9281a7b0cfbe3a779e09aa5312229488">dftfe::ScaLAPACKMatrix::scale_rows_realfactors</a></div><div class="ttdeci">void scale_rows_realfactors(const std::vector&lt; double &gt; &amp;factors)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_a92f0c297eb4bf18aabc413b2b698c5af"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#a92f0c297eb4bf18aabc413b2b698c5af">dftfe::ScaLAPACKMatrix::state</a></div><div class="ttdeci">dftfe::LAPACKSupport::State state</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:673</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_aa81dd4d98eafdd4fe40db0b0133f2165"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aa81dd4d98eafdd4fe40db0b0133f2165">dftfe::ScaLAPACKMatrix::eigenpairs_hermitian_by_index</a></div><div class="ttdeci">std::vector&lt; double &gt; eigenpairs_hermitian_by_index(const std::pair&lt; unsigned int, unsigned int &gt; &amp;index_limits, const bool compute_eigenvectors)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_aab1e407c313486935ec3721ab3a964f8"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aab1e407c313486935ec3721ab3a964f8">dftfe::ScaLAPACKMatrix::scale_columns</a></div><div class="ttdeci">void scale_columns(const std::vector&lt; NumberType &gt; &amp;factors)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_aac663b0fe6a673b3fef08226fdd24d9b"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac663b0fe6a673b3fef08226fdd24d9b">dftfe::ScaLAPACKMatrix::TmTmult</a></div><div class="ttdeci">void TmTmult(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_aac8bdfe5c541d0464e16ed95c56b00e0"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#aac8bdfe5c541d0464e16ed95c56b00e0">dftfe::ScaLAPACKMatrix::submatrix_column</a></div><div class="ttdeci">const int submatrix_column</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:767</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ab16408c54c2082adfbca8c7a143f5028"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab16408c54c2082adfbca8c7a143f5028">dftfe::ScaLAPACKMatrix::column_block_size</a></div><div class="ttdeci">int column_block_size</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:706</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ab49c06fe686f8b2de01a1cec28a3afb2"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab49c06fe686f8b2de01a1cec28a3afb2">dftfe::ScaLAPACKMatrix::global_row</a></div><div class="ttdeci">unsigned int global_row(const unsigned int loc_row) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ab4ae288a0acc2add361f98cfe8312aa8"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab4ae288a0acc2add361f98cfe8312aa8">dftfe::ScaLAPACKMatrix::eigenpairs_hermitian_MRRR</a></div><div class="ttdeci">std::vector&lt; double &gt; eigenpairs_hermitian_MRRR(const bool compute_eigenvectors, const std::pair&lt; unsigned int, unsigned int &gt; &amp;index_limits=std::make_pair(dealii::numbers::invalid_unsigned_int, dealii::numbers::invalid_unsigned_int), const std::pair&lt; double, double &gt; &amp;value_limits=std::make_pair(std::numeric_limits&lt; double &gt;::quiet_NaN(), std::numeric_limits&lt; double &gt;::quiet_NaN()))</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ab607c0944accd8bc9b549e43c57f695a"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab607c0944accd8bc9b549e43c57f695a">dftfe::ScaLAPACKMatrix::copy_transposed</a></div><div class="ttdeci">void copy_transposed(const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ab9cde52bed9faa050dce904c96eebce0"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ab9cde52bed9faa050dce904c96eebce0">dftfe::ScaLAPACKMatrix::mmult</a></div><div class="ttdeci">void mmult(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ac2cb492c0c59c42dcc736ed44e51bd19"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac2cb492c0c59c42dcc736ed44e51bd19">dftfe::ScaLAPACKMatrix::n_local_rows</a></div><div class="ttdeci">int n_local_rows</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:711</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ac3182cb7ef74187d6653acf1a0f631a5"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac3182cb7ef74187d6653acf1a0f631a5">dftfe::ScaLAPACKMatrix::first_process_column</a></div><div class="ttdeci">const int first_process_column</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:755</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ac49f03ec236b08f7670343cf072f912d"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ac49f03ec236b08f7670343cf072f912d">dftfe::ScaLAPACKMatrix::row_block_size</a></div><div class="ttdeci">int row_block_size</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:701</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ad1e8ef421c85085add7e872f8f909f64"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad1e8ef421c85085add7e872f8f909f64">dftfe::ScaLAPACKMatrix::descriptor</a></div><div class="ttdeci">int descriptor[9]</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:721</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ad47f6241046a290b56afe3015f68d562"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ad47f6241046a290b56afe3015f68d562">dftfe::ScaLAPACKMatrix::uplo</a></div><div class="ttdeci">const char uplo</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:743</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ae3aeb1d84498e30020980c34e3612ea9"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae3aeb1d84498e30020980c34e3612ea9">dftfe::ScaLAPACKMatrix::zCmCmult</a></div><div class="ttdeci">void zCmCmult(ScaLAPACKMatrix&lt; NumberType &gt; &amp;C, const ScaLAPACKMatrix&lt; NumberType &gt; &amp;B, const bool adding=false) const</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_ae97503a5c7979bb0dc1fb4255c261f4a"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#ae97503a5c7979bb0dc1fb4255c261f4a">dftfe::ScaLAPACKMatrix::first_process_row</a></div><div class="ttdeci">const int first_process_row</div><div class="ttdef"><b>Definition</b> scalapackWrapper.h:749</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_af2a0e3fdc8f1fd82872b936b8f411512"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af2a0e3fdc8f1fd82872b936b8f411512">dftfe::ScaLAPACKMatrix::scale_rows</a></div><div class="ttdeci">void scale_rows(const std::vector&lt; NumberType &gt; &amp;factors)</div></div>
+<div class="ttc" id="aclassdftfe_1_1_sca_l_a_p_a_c_k_matrix_html_af889f3eab21c47bee9dd4019a5db9c5a"><div class="ttname"><a href="classdftfe_1_1_sca_l_a_p_a_c_k_matrix.html#af889f3eab21c47bee9dd4019a5db9c5a">dftfe::ScaLAPACKMatrix::eigenpairs_hermitian</a></div><div class="ttdeci">std::vector&lt; double &gt; eigenpairs_hermitian(const bool compute_eigenvectors, const std::pair&lt; unsigned int, unsigned int &gt; &amp;index_limits=std::make_pair(dealii::numbers::invalid_unsigned_int, dealii::numbers::invalid_unsigned_int), const std::pair&lt; double, double &gt; &amp;value_limits=std::make_pair(std::numeric_limits&lt; double &gt;::quiet_NaN(), std::numeric_limits&lt; double &gt;::quiet_NaN()))</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="alapack__support_8h_html"><div class="ttname"><a href="lapack__support_8h.html">lapack_support.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_a50176057fe971f54ce6bddd1f09e6d06"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#a50176057fe971f54ce6bddd1f09e6d06">dftfe::LAPACKSupport::State</a></div><div class="ttdeci">State</div><div class="ttdef"><b>Definition</b> lapack_support.h:54</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9ac"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9ac">dftfe::LAPACKSupport::Property</a></div><div class="ttdeci">Property</div><div class="ttdef"><b>Definition</b> lapack_support.h:107</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9aca63df404db8dd3aaa130bb72937c25107">dftfe::LAPACKSupport::general</a></div><div class="ttdeci">@ general</div><div class="ttdoc">No special properties.</div><div class="ttdef"><b>Definition</b> lapack_support.h:109</div></div>
+<div class="ttc" id="anamespacedftfe_1_1_l_a_p_a_c_k_support_html_af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425"><div class="ttname"><a href="namespacedftfe_1_1_l_a_p_a_c_k_support.html#af3c45dcea64890f047b4dca87fdde9acacb022b5e749ecd8aded585fa69365425">dftfe::LAPACKSupport::hermitian</a></div><div class="ttdeci">@ hermitian</div><div class="ttdoc">Matrix is symmetric.</div><div class="ttdef"><b>Definition</b> lapack_support.h:111</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_aca06a56192ad7c2be3b45fbddef239a7af09cc7ee3a9a93273f4b80601cafb00c"><div class="ttname"><a href="namespacedftfe.html#aca06a56192ad7c2be3b45fbddef239a7af09cc7ee3a9a93273f4b80601cafb00c">dftfe::rhoDataAttributes::values</a></div><div class="ttdeci">@ values</div></div>
+<div class="ttc" id="aprocess__grid_8h_html"><div class="ttname"><a href="process__grid_8h.html">process_grid.h</a></div></div>
+</div><!-- fragment --></div><!-- contents -->
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+  ['symmetryclass_3c_20feorder_2c_20feorderelectro_2c_20memoryspace_20_3e_0',['symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;',['../classdftfe_1_1dft_class.html#ab86ed7b4ddca96789d09f5a3d7e82bd8',1,'dftfe::dftClass']]]
+];
diff --git a/search/search.css b/search/search.css
new file mode 100644
index 000000000..19f76f9d5
--- /dev/null
+++ b/search/search.css
@@ -0,0 +1,291 @@
+/*---------------- Search Box positioning */
+
+#main-menu > li:last-child {
+    /* This <li> object is the parent of the search bar */
+    display: flex;
+    justify-content: center;
+    align-items: center;
+    height: 36px;
+    margin-right: 1em;
+}
+
+/*---------------- Search box styling */
+
+.SRPage * {
+    font-weight: normal;
+    line-height: normal;
+}
+
+dark-mode-toggle {
+    margin-left: 5px;
+    display: flex;
+    float: right;
+}
+
+#MSearchBox {
+    display: inline-block;
+    white-space : nowrap;
+    background: var(--search-background-color);
+    border-radius: 0.65em;
+    box-shadow: var(--search-box-shadow);
+    z-index: 102;
+}
+
+#MSearchBox .left {
+    display: inline-block;
+    vertical-align: middle;
+    height: 1.4em;
+}
+
+#MSearchSelect {
+    display: inline-block;
+    vertical-align: middle;
+    width: 20px;
+    height: 19px;
+    background-image: var(--search-magnification-select-image);
+    margin: 0 0 0 0.3em;
+    padding: 0;
+}
+
+#MSearchSelectExt {
+    display: inline-block;
+    vertical-align: middle;
+    width: 10px;
+    height: 19px;
+    background-image: var(--search-magnification-image);
+    margin: 0 0 0 0.5em;
+    padding: 0;
+}
+
+
+#MSearchField {
+    display: inline-block;
+    vertical-align: middle;
+    width: 7.5em;
+    height: 19px;
+    margin: 0 0.15em;
+    padding: 0;
+    line-height: 1em;
+    border:none;
+    color: var(--search-foreground-color);
+    outline: none;
+    font-family: var(--font-family-search);
+    -webkit-border-radius: 0px;
+    border-radius: 0px;
+    background: none;
+}
+
+@media(hover: none) {
+    /* to avoid zooming on iOS */
+    #MSearchField {
+        font-size: 16px;
+    }
+}
+
+#MSearchBox .right {
+    display: inline-block;
+    vertical-align: middle;
+    width: 1.4em;
+    height: 1.4em;
+}
+
+#MSearchClose {
+    display: none;
+    font-size: inherit;
+    background : none;
+    border: none;
+    margin: 0;
+    padding: 0;
+    outline: none;
+
+}
+
+#MSearchCloseImg {
+    padding: 0.3em;
+    margin: 0;
+}
+
+.MSearchBoxActive #MSearchField {
+    color: var(--search-active-color);
+}
+
+
+
+/*---------------- Search filter selection */
+
+#MSearchSelectWindow {
+    display: none;
+    position: absolute;
+    left: 0; top: 0;
+    border: 1px solid var(--search-filter-border-color);
+    background-color: var(--search-filter-background-color);
+    z-index: 10001;
+    padding-top: 4px;
+    padding-bottom: 4px;
+    -moz-border-radius: 4px;
+    -webkit-border-top-left-radius: 4px;
+    -webkit-border-top-right-radius: 4px;
+    -webkit-border-bottom-left-radius: 4px;
+    -webkit-border-bottom-right-radius: 4px;
+    -webkit-box-shadow: 5px 5px 5px rgba(0, 0, 0, 0.15);
+}
+
+.SelectItem {
+    font: 8pt var(--font-family-search);
+    padding-left:  2px;
+    padding-right: 12px;
+    border: 0px;
+}
+
+span.SelectionMark {
+    margin-right: 4px;
+    font-family: var(--font-family-monospace);
+    outline-style: none;
+    text-decoration: none;
+}
+
+a.SelectItem {
+    display: block;
+    outline-style: none;
+    color: var(--search-filter-foreground-color);
+    text-decoration: none;
+    padding-left:   6px;
+    padding-right: 12px;
+}
+
+a.SelectItem:focus,
+a.SelectItem:active {
+    color: var(--search-filter-foreground-color);
+    outline-style: none;
+    text-decoration: none;
+}
+
+a.SelectItem:hover {
+    color: var(--search-filter-highlight-text-color);
+    background-color: var(--search-filter-highlight-bg-color);
+    outline-style: none;
+    text-decoration: none;
+    cursor: pointer;
+    display: block;
+}
+
+/*---------------- Search results window */
+
+iframe#MSearchResults {
+    /*width: 60ex;*/
+    height: 15em;
+}
+
+#MSearchResultsWindow {
+    display: none;
+    position: absolute;
+    left: 0; top: 0;
+    border: 1px solid var(--search-results-border-color);
+    background-color: var(--search-results-background-color);
+    z-index:10000;
+    width: 300px;
+    height: 400px;
+    overflow: auto;
+}
+
+/* ----------------------------------- */
+
+
+#SRIndex {
+    clear:both; 
+}
+
+.SREntry {
+    font-size: 10pt;
+    padding-left: 1ex;
+}
+
+.SRPage .SREntry {
+    font-size: 8pt;
+    padding: 1px 5px;
+}
+
+div.SRPage {
+    margin: 5px 2px;
+    background-color: var(--search-results-background-color);
+}
+
+.SRChildren {
+    padding-left: 3ex; padding-bottom: .5em 
+}
+
+.SRPage .SRChildren {
+    display: none;
+}
+
+.SRSymbol {
+    font-weight: bold;
+    color: var(--search-results-foreground-color);
+    font-family: var(--font-family-search);
+    text-decoration: none;
+    outline: none;
+}
+
+a.SRScope {
+    display: block;
+    color: var(--search-results-foreground-color);
+    font-family: var(--font-family-search);
+    font-size: 8pt;
+    text-decoration: none;
+    outline: none;
+}
+
+a.SRSymbol:focus, a.SRSymbol:active,
+a.SRScope:focus, a.SRScope:active {
+    text-decoration: underline;
+}
+
+span.SRScope {
+    padding-left: 4px;
+    font-family: var(--font-family-search);
+}
+
+.SRPage .SRStatus {
+    padding: 2px 5px;
+    font-size: 8pt;
+    font-style: italic;
+    font-family: var(--font-family-search);
+}
+
+.SRResult {
+    display: none;
+}
+
+div.searchresults {
+    margin-left: 10px;
+    margin-right: 10px;
+}
+
+/*---------------- External search page results */
+
+.pages b {
+   color: white;
+   padding: 5px 5px 3px 5px;
+   background-image: var(--nav-gradient-active-image-parent);
+   background-repeat: repeat-x;
+   text-shadow: 0 1px 1px #000000;
+}
+
+.pages {
+    line-height: 17px;
+    margin-left: 4px;
+    text-decoration: none;
+}
+
+.hl {
+    font-weight: bold;
+}
+
+#searchresults {
+    margin-bottom: 20px;
+}
+
+.searchpages {
+    margin-top: 10px;
+}
+
diff --git a/search/search.js b/search/search.js
new file mode 100644
index 000000000..666af01e5
--- /dev/null
+++ b/search/search.js
@@ -0,0 +1,694 @@
+/*
+ @licstart  The following is the entire license notice for the JavaScript code in this file.
+
+ The MIT License (MIT)
+
+ Copyright (C) 1997-2020 by Dimitri van Heesch
+
+ Permission is hereby granted, free of charge, to any person obtaining a copy of this software
+ and associated documentation files (the "Software"), to deal in the Software without restriction,
+ including without limitation the rights to use, copy, modify, merge, publish, distribute,
+ sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is
+ furnished to do so, subject to the following conditions:
+
+ The above copyright notice and this permission notice shall be included in all copies or
+ substantial portions of the Software.
+
+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING
+ BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+ NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,
+ DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+
+ @licend  The above is the entire license notice for the JavaScript code in this file
+ */
+const SEARCH_COOKIE_NAME = ''+'search_grp';
+
+const searchResults = new SearchResults();
+
+/* A class handling everything associated with the search panel.
+
+   Parameters:
+   name - The name of the global variable that will be
+          storing this instance.  Is needed to be able to set timeouts.
+   resultPath - path to use for external files
+*/
+function SearchBox(name, resultsPath, extension) {
+  if (!name || !resultsPath) {  alert("Missing parameters to SearchBox."); }
+  if (!extension || extension == "") { extension = ".html"; }
+
+  function getXPos(item) {
+    let x = 0;
+    if (item.offsetWidth) {
+      while (item && item!=document.body) {
+        x   += item.offsetLeft;
+        item = item.offsetParent;
+      }
+    }
+    return x;
+  }
+
+  function getYPos(item) {
+    let y = 0;
+    if (item.offsetWidth) {
+      while (item && item!=document.body) {
+        y   += item.offsetTop;
+        item = item.offsetParent;
+      }
+    }
+    return y;
+  }
+
+  // ---------- Instance variables
+  this.name                  = name;
+  this.resultsPath           = resultsPath;
+  this.keyTimeout            = 0;
+  this.keyTimeoutLength      = 500;
+  this.closeSelectionTimeout = 300;
+  this.lastSearchValue       = "";
+  this.lastResultsPage       = "";
+  this.hideTimeout           = 0;
+  this.searchIndex           = 0;
+  this.searchActive          = false;
+  this.extension             = extension;
+
+  // ----------- DOM Elements
+
+  this.DOMSearchField              = () => document.getElementById("MSearchField");
+  this.DOMSearchSelect             = () => document.getElementById("MSearchSelect");
+  this.DOMSearchSelectWindow       = () => document.getElementById("MSearchSelectWindow");
+  this.DOMPopupSearchResults       = () => document.getElementById("MSearchResults");
+  this.DOMPopupSearchResultsWindow = () => document.getElementById("MSearchResultsWindow");
+  this.DOMSearchClose              = () => document.getElementById("MSearchClose");
+  this.DOMSearchBox                = () => document.getElementById("MSearchBox");
+
+  // ------------ Event Handlers
+
+  // Called when focus is added or removed from the search field.
+  this.OnSearchFieldFocus = function(isActive) {
+    this.Activate(isActive);
+  }
+
+  this.OnSearchSelectShow = function() {
+    const searchSelectWindow = this.DOMSearchSelectWindow();
+    const searchField        = this.DOMSearchSelect();
+
+    const left = getXPos(searchField);
+    const top  = getYPos(searchField) + searchField.offsetHeight;
+
+    // show search selection popup
+    searchSelectWindow.style.display='block';
+    searchSelectWindow.style.left =  left + 'px';
+    searchSelectWindow.style.top  =  top  + 'px';
+
+    // stop selection hide timer
+    if (this.hideTimeout) {
+      clearTimeout(this.hideTimeout);
+      this.hideTimeout=0;
+    }
+    return false; // to avoid "image drag" default event
+  }
+
+  this.OnSearchSelectHide = function() {
+    this.hideTimeout = setTimeout(this.CloseSelectionWindow.bind(this),
+                                  this.closeSelectionTimeout);
+  }
+
+  // Called when the content of the search field is changed.
+  this.OnSearchFieldChange = function(evt) {
+    if (this.keyTimeout) { // kill running timer
+      clearTimeout(this.keyTimeout);
+      this.keyTimeout = 0;
+    }
+
+    const e = evt ? evt : window.event; // for IE
+    if (e.keyCode==40 || e.keyCode==13) {
+      if (e.shiftKey==1) {
+        this.OnSearchSelectShow();
+        const win=this.DOMSearchSelectWindow();
+        for (let i=0;i<win.childNodes.length;i++) {
+          const child = win.childNodes[i]; // get span within a
+          if (child.className=='SelectItem') {
+            child.focus();
+            return;
+          }
+        }
+        return;
+      } else {
+        const elem = searchResults.NavNext(0);
+        if (elem) elem.focus();
+      }
+    } else if (e.keyCode==27) { // Escape out of the search field
+      e.stopPropagation();
+      this.DOMSearchField().blur();
+      this.DOMPopupSearchResultsWindow().style.display = 'none';
+      this.DOMSearchClose().style.display = 'none';
+      this.lastSearchValue = '';
+      this.Activate(false);
+      return;
+    }
+
+    // strip whitespaces
+    const searchValue = this.DOMSearchField().value.replace(/ +/g, "");
+
+    if (searchValue != this.lastSearchValue) { // search value has changed
+      if (searchValue != "") { // non-empty search
+        // set timer for search update
+        this.keyTimeout = setTimeout(this.Search.bind(this), this.keyTimeoutLength);
+      } else { // empty search field
+        this.DOMPopupSearchResultsWindow().style.display = 'none';
+        this.DOMSearchClose().style.display = 'none';
+        this.lastSearchValue = '';
+      }
+    }
+  }
+
+  this.SelectItemCount = function() {
+    let count=0;
+    const win=this.DOMSearchSelectWindow();
+    for (let i=0;i<win.childNodes.length;i++) {
+      const child = win.childNodes[i]; // get span within a
+      if (child.className=='SelectItem') {
+        count++;
+      }
+    }
+    return count;
+  }
+
+  this.GetSelectionIdByName = function(name) {
+    let j=0;
+    const win=this.DOMSearchSelectWindow();
+    for (let i=0;i<win.childNodes.length;i++) {
+      const child = win.childNodes[i];
+      if (child.className=='SelectItem') {
+        if (child.childNodes[1].nodeValue==name) {
+          return j;
+        }
+        j++;
+      }
+    }
+    return 0;
+  }
+
+  this.SelectItemSet = function(id) {
+    let j=0;
+    const win=this.DOMSearchSelectWindow();
+    for (let i=0;i<win.childNodes.length;i++) {
+      const child = win.childNodes[i]; // get span within a
+      if (child.className=='SelectItem') {
+        const node = child.firstChild;
+        if (j==id) {
+          node.innerHTML='&#8226;';
+          Cookie.writeSetting(SEARCH_COOKIE_NAME, child.childNodes[1].nodeValue, 0)
+        } else {
+          node.innerHTML='&#160;';
+        }
+        j++;
+      }
+    }
+  }
+
+  // Called when an search filter selection is made.
+  // set item with index id as the active item
+  this.OnSelectItem = function(id) {
+    this.searchIndex = id;
+    this.SelectItemSet(id);
+    const searchValue = this.DOMSearchField().value.replace(/ +/g, "");
+    if (searchValue!="" && this.searchActive) { // something was found -> do a search
+      this.Search();
+    }
+  }
+
+  this.OnSearchSelectKey = function(evt) {
+    const e = (evt) ? evt : window.event; // for IE
+    if (e.keyCode==40 && this.searchIndex<this.SelectItemCount()) { // Down
+      this.searchIndex++;
+      this.OnSelectItem(this.searchIndex);
+    } else if (e.keyCode==38 && this.searchIndex>0) { // Up
+      this.searchIndex--;
+      this.OnSelectItem(this.searchIndex);
+    } else if (e.keyCode==13 || e.keyCode==27) {
+      e.stopPropagation();
+      this.OnSelectItem(this.searchIndex);
+      this.CloseSelectionWindow();
+      this.DOMSearchField().focus();
+    }
+    return false;
+  }
+
+  // --------- Actions
+
+  // Closes the results window.
+  this.CloseResultsWindow = function() {
+    this.DOMPopupSearchResultsWindow().style.display = 'none';
+    this.DOMSearchClose().style.display = 'none';
+    this.Activate(false);
+  }
+
+  this.CloseSelectionWindow = function() {
+    this.DOMSearchSelectWindow().style.display = 'none';
+  }
+
+  // Performs a search.
+  this.Search = function() {
+    this.keyTimeout = 0;
+
+    // strip leading whitespace
+    const searchValue = this.DOMSearchField().value.replace(/^ +/, "");
+
+    const code = searchValue.toLowerCase().charCodeAt(0);
+    let idxChar = searchValue.substr(0, 1).toLowerCase();
+    if ( 0xD800 <= code && code <= 0xDBFF && searchValue > 1) { // surrogate pair
+      idxChar = searchValue.substr(0, 2);
+    }
+
+    let jsFile;
+    let idx = indexSectionsWithContent[this.searchIndex].indexOf(idxChar);
+    if (idx!=-1) {
+      const hexCode=idx.toString(16);
+      jsFile = this.resultsPath + indexSectionNames[this.searchIndex] + '_' + hexCode + '.js';
+    }
+
+    const loadJS = function(url, impl, loc) {
+      const scriptTag = document.createElement('script');
+      scriptTag.src = url;
+      scriptTag.onload = impl;
+      scriptTag.onreadystatechange = impl;
+      loc.appendChild(scriptTag);
+    }
+
+    const domPopupSearchResultsWindow = this.DOMPopupSearchResultsWindow();
+    const domSearchBox = this.DOMSearchBox();
+    const domPopupSearchResults = this.DOMPopupSearchResults();
+    const domSearchClose = this.DOMSearchClose();
+    const resultsPath = this.resultsPath;
+
+    const handleResults = function() {
+      document.getElementById("Loading").style.display="none";
+      if (typeof searchData !== 'undefined') {
+        createResults(resultsPath);
+        document.getElementById("NoMatches").style.display="none";
+      }
+
+      if (idx!=-1) {
+        searchResults.Search(searchValue);
+      } else { // no file with search results => force empty search results
+        searchResults.Search('====');
+      }
+
+      if (domPopupSearchResultsWindow.style.display!='block') {
+        domSearchClose.style.display = 'inline-block';
+        let left = getXPos(domSearchBox) + 150;
+        let top  = getYPos(domSearchBox) + 20;
+        domPopupSearchResultsWindow.style.display = 'block';
+        left -= domPopupSearchResults.offsetWidth;
+        const maxWidth  = document.body.clientWidth;
+        const maxHeight = document.body.clientHeight;
+        let width = 300;
+        if (left<10) left=10;
+        if (width+left+8>maxWidth) width=maxWidth-left-8;
+        let height = 400;
+        if (height+top+8>maxHeight) height=maxHeight-top-8;
+        domPopupSearchResultsWindow.style.top     = top  + 'px';
+        domPopupSearchResultsWindow.style.left    = left + 'px';
+        domPopupSearchResultsWindow.style.width   = width + 'px';
+        domPopupSearchResultsWindow.style.height  = height + 'px';
+      }
+    }
+
+    if (jsFile) {
+      loadJS(jsFile, handleResults, this.DOMPopupSearchResultsWindow());
+    } else {
+      handleResults();
+    }
+
+    this.lastSearchValue = searchValue;
+  }
+
+  // -------- Activation Functions
+
+  // Activates or deactivates the search panel, resetting things to
+  // their default values if necessary.
+  this.Activate = function(isActive) {
+    if (isActive || // open it
+      this.DOMPopupSearchResultsWindow().style.display == 'block'
+    ) {
+      this.DOMSearchBox().className = 'MSearchBoxActive';
+      this.searchActive = true;
+    } else if (!isActive) { // directly remove the panel
+      this.DOMSearchBox().className = 'MSearchBoxInactive';
+      this.searchActive             = false;
+      this.lastSearchValue          = ''
+      this.lastResultsPage          = '';
+      this.DOMSearchField().value   = '';
+    }
+  }
+}
+
+// -----------------------------------------------------------------------
+
+// The class that handles everything on the search results page.
+function SearchResults() {
+
+  function convertToId(search) {
+    let result = '';
+    for (let i=0;i<search.length;i++) {
+      const c = search.charAt(i);
+      const cn = c.charCodeAt(0);
+      if (c.match(/[a-z0-9\u0080-\uFFFF]/)) {
+        result+=c;
+      } else if (cn<16) {
+        result+="_0"+cn.toString(16);
+      } else {
+        result+="_"+cn.toString(16);
+      }
+    }
+    return result;
+  }
+
+  // The number of matches from the last run of <Search()>.
+  this.lastMatchCount = 0;
+  this.lastKey = 0;
+  this.repeatOn = false;
+
+  // Toggles the visibility of the passed element ID.
+  this.FindChildElement = function(id) {
+    const parentElement = document.getElementById(id);
+    let element = parentElement.firstChild;
+
+    while (element && element!=parentElement) {
+      if (element.nodeName.toLowerCase() == 'div' && element.className == 'SRChildren') {
+        return element;
+      }
+
+      if (element.nodeName.toLowerCase() == 'div' && element.hasChildNodes()) {
+        element = element.firstChild;
+      } else if (element.nextSibling) {
+        element = element.nextSibling;
+      } else {
+        do {
+          element = element.parentNode;
+        }
+        while (element && element!=parentElement && !element.nextSibling);
+
+        if (element && element!=parentElement) {
+          element = element.nextSibling;
+        }
+      }
+    }
+  }
+
+  this.Toggle = function(id) {
+    const element = this.FindChildElement(id);
+    if (element) {
+      if (element.style.display == 'block') {
+        element.style.display = 'none';
+      } else {
+        element.style.display = 'block';
+      }
+    }
+  }
+
+  // Searches for the passed string.  If there is no parameter,
+  // it takes it from the URL query.
+  //
+  // Always returns true, since other documents may try to call it
+  // and that may or may not be possible.
+  this.Search = function(search) {
+    if (!search) { // get search word from URL
+      search = window.location.search;
+      search = search.substring(1);  // Remove the leading '?'
+      search = unescape(search);
+    }
+
+    search = search.replace(/^ +/, ""); // strip leading spaces
+    search = search.replace(/ +$/, ""); // strip trailing spaces
+    search = search.toLowerCase();
+    search = convertToId(search);
+
+    const resultRows = document.getElementsByTagName("div");
+    let matches = 0;
+
+    let i = 0;
+    while (i < resultRows.length) {
+      const row = resultRows.item(i);
+      if (row.className == "SRResult") {
+        let rowMatchName = row.id.toLowerCase();
+        rowMatchName = rowMatchName.replace(/^sr\d*_/, ''); // strip 'sr123_'
+
+        if (search.length<=rowMatchName.length &&
+          rowMatchName.substr(0, search.length)==search) {
+          row.style.display = 'block';
+          matches++;
+        } else {
+          row.style.display = 'none';
+        }
+      }
+      i++;
+    }
+    document.getElementById("Searching").style.display='none';
+    if (matches == 0) { // no results
+      document.getElementById("NoMatches").style.display='block';
+    } else { // at least one result
+      document.getElementById("NoMatches").style.display='none';
+    }
+    this.lastMatchCount = matches;
+    return true;
+  }
+
+  // return the first item with index index or higher that is visible
+  this.NavNext = function(index) {
+    let focusItem;
+    for (;;) {
+      const focusName = 'Item'+index;
+      focusItem = document.getElementById(focusName);
+      if (focusItem && focusItem.parentNode.parentNode.style.display=='block') {
+        break;
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+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml" lang="en-US">
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+<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
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+<meta name="generator" content="Doxygen 1.10.0"/>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+   <div id="projectbrief">Density Functional Theory With Finite-Elements</div>
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+</div>
+</div><!-- top -->
+<div class="header">
+  <div class="headertitle"><div class="title">solveVselfInBinsDevice.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="solve_vself_in_bins_device_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#if defined(DFTFE_WITH_DEVICE)</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#  ifndef solveVselfInBinsDevice_H_</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#    define solveVselfInBinsDevice_H_</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#    include &lt;<a class="code" href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#    include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#    include &lt;<a class="code" href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a>&gt;</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>{</div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>  <span class="keyword">namespace </span>poissonDevice</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>  {</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    solveVselfInBins(</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>        &amp;cellGradNIGradNJIntergralDevice,</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>        <a class="code hl_class" href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper&lt;dftfe::utils::MemorySpace::DEVICE&gt;</a>&gt;</div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>        &amp;                                      BLASWrapperPtr,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;    matrixFreeData,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                       mfDofHandlerIndex,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;hangingPeriodicConstraintMatrix,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> *                           rhsFlattenedH,</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> *                           diagonalAH,</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> *                           inhomoIdsColoredVecFlattenedH,</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                       localSize,</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                       ghostSize,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                       numberBins,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      <span class="keyword">const</span> MPI_Comm &amp;                         mpiCommParent,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>      <span class="keyword">const</span> MPI_Comm &amp;                         mpiCommDomain,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      <span class="keywordtype">double</span> *                                 xH,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <span class="keyword">const</span> <span class="keywordtype">int</span>                                verbosity,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                       maxLinearSolverIterations,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                             absLinearSolverTolerance,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> isElectroFEOrderDifferentFromFEOrder = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    cgSolver(</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftfe::utils::deviceBlasHandle_t</a> &amp;    handle,</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>      dftUtils::constraintMatrixInfoDevice &amp;constraintsMatrixDataInfoDevice,</div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> *                        bD,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> *                        diagonalAD,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>        &amp;poissonCellStiffnessMatricesD,</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;<span class="keywordtype">double</span>,</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span>        &amp;inhomoIdsColoredVecFlattenedD,</div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a>&lt;dealii::types::global_dof_index,</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>                                        <a class="code hl_enumvalue" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a>&gt;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>        &amp;                           cellLocalProcIndexIdMapD,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>            localSize,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>            ghostSize,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>            numberBins,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>            totalLocallyOwnedCells,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>            numberNodesPerElement,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>      <span class="keyword">const</span> <span class="keywordtype">int</span>                     debugLevel,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>            maxIter,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                  absTol,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      <span class="keyword">const</span> MPI_Comm &amp;              mpiCommParent,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      <span class="keyword">const</span> MPI_Comm &amp;              mpiCommDomain,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>      distributedDeviceVec&lt;double&gt; &amp;x);</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>  } <span class="comment">// namespace poissonDevice</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="a_b_l_a_s_wrapper_8h_html"><div class="ttname"><a href="_b_l_a_s_wrapper_8h.html">BLASWrapper.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper_html"><div class="ttname"><a href="classdftfe_1_1linear_algebra_1_1_b_l_a_s_wrapper.html">dftfe::linearAlgebra::BLASWrapper</a></div><div class="ttdef"><b>Definition</b> BLASWrapper.h:34</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1_memory_storage_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1_memory_storage.html">dftfe::utils::MemoryStorage</a></div><div class="ttdef"><b>Definition</b> MemoryStorage.h:33</div></div>
+<div class="ttc" id="aconstraint_matrix_info_device_8h_html"><div class="ttname"><a href="constraint_matrix_info_device_8h.html">constraintMatrixInfoDevice.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341ae10b6ab6a278644ce40631f62f360b6d">dftfe::utils::MemorySpace::DEVICE</a></div><div class="ttdeci">@ DEVICE</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<tr class="memitem:namespacedftfe_1_1spherical_harmonic_utils" id="r_namespacedftfe_1_1spherical_harmonic_utils"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1spherical_harmonic_utils.html">dftfe::sphericalHarmonicUtils</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+</table><table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="func-members" name="func-members"></a>
+Functions</h2></td></tr>
+<tr class="memitem:a3ae5ab3a86d4bd9a292de6aa296c5504" id="r_a3ae5ab3a86d4bd9a292de6aa296c5504"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1spherical_harmonic_utils.html#a3ae5ab3a86d4bd9a292de6aa296c5504">dftfe::sphericalHarmonicUtils::getRadialFunctionVal</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">radialCoordinate</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">splineVal</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> alglib::spline1dinterpolant *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">spline</a>)</td></tr>
+<tr class="separator:a3ae5ab3a86d4bd9a292de6aa296c5504"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:ac399cab41887c46f0e0cb997bd88a9b5" id="r_ac399cab41887c46f0e0cb997bd88a9b5"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1spherical_harmonic_utils.html#ac399cab41887c46f0e0cb997bd88a9b5">dftfe::sphericalHarmonicUtils::getSphericalHarmonicVal</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">l</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> m, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">sphericalHarmonicVal</a>)</td></tr>
+<tr class="separator:ac399cab41887c46f0e0cb997bd88a9b5"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a183c632ed23df58d62b186ea349207aa" id="r_a183c632ed23df58d62b186ea349207aa"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1spherical_harmonic_utils.html#a183c632ed23df58d62b186ea349207aa">dftfe::sphericalHarmonicUtils::convertCartesianToSpherical</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> *<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">x</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">r</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>)</td></tr>
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+  <div class="headertitle"><div class="title">sphericalHarmonicUtils.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="spherical_harmonic_utils_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="comment">// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="comment">//</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#ifndef DFTFE_SPHERICALHARMONICUTILS_H</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#define DFTFE_SPHERICALHARMONICUTILS_H</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span>{</div>
+<div class="foldopen" id="foldopen00024" data-start="{" data-end="}">
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1spherical_harmonic_utils.html">   24</a></span>  <span class="keyword">namespace </span>sphericalHarmonicUtils</div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span>  {</div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00027" data-start="{" data-end="}">
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1spherical_harmonic_utils.html#a3ae5ab3a86d4bd9a292de6aa296c5504">   27</a></span>    <a class="code hl_function" href="namespacedftfe_1_1spherical_harmonic_utils.html#a3ae5ab3a86d4bd9a292de6aa296c5504">getRadialFunctionVal</a>(<span class="keyword">const</span> <span class="keywordtype">double</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">radialCoordinate</a>,</div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span>                         <span class="keywordtype">double</span> &amp;                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">splineVal</a>,</div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span>                         <span class="keyword">const</span> alglib::spline1dinterpolant *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spline</a>)</div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>    {</div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">splineVal</a> = alglib::spline1dcalc(*<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">spline</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">radialCoordinate</a>);</div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span>      <span class="keywordflow">return</span>;</div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span>    }</div>
+</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span> </div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00036" data-start="{" data-end="}">
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1spherical_harmonic_utils.html#ac399cab41887c46f0e0cb997bd88a9b5">   36</a></span>    <a class="code hl_function" href="namespacedftfe_1_1spherical_harmonic_utils.html#ac399cab41887c46f0e0cb997bd88a9b5">getSphericalHarmonicVal</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>,</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>                            <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>                            <span class="keyword">const</span> <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>                            <span class="keyword">const</span> <span class="keywordtype">int</span>    m,</div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span>                            <span class="keywordtype">double</span> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sphericalHarmonicVal</a>)</div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>    {</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>      <span class="keywordflow">if</span> (m &lt; 0)</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sphericalHarmonicVal</a> =</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>          std::sqrt(2.0) * boost::math::spherical_harmonic_i(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>, -m, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>);</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span> </div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      <span class="keywordflow">else</span> <span class="keywordflow">if</span> (m == 0)</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sphericalHarmonicVal</a> =</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>          boost::math::spherical_harmonic_r(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>, m, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>);</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keywordflow">else</span> <span class="keywordflow">if</span> (m &gt; 0)</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">sphericalHarmonicVal</a> =</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>          std::sqrt(2.0) * boost::math::spherical_harmonic_r(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">l</a>, m, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>);</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span> </div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keywordflow">return</span>;</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>    }</div>
+</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span> </div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span>    <span class="keyword">inline</span> <span class="keywordtype">void</span></div>
+<div class="foldopen" id="foldopen00058" data-start="{" data-end="}">
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1spherical_harmonic_utils.html#a183c632ed23df58d62b186ea349207aa">   58</a></span>    <a class="code hl_function" href="namespacedftfe_1_1spherical_harmonic_utils.html#a183c632ed23df58d62b186ea349207aa">convertCartesianToSpherical</a>(<span class="keywordtype">double</span> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>,</div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span>                                <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>,</div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span>                                <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a>,</div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span>                                <span class="keywordtype">double</span> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>)</div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    {</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span>      <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a> = 1<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">e</a>-12;</div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>                = std::sqrt(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[0] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[0] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[1] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[1] + <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[2] * <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[2]);</div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span> </div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>      <span class="keywordflow">if</span> (std::fabs(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a> - 0.0) &lt;= <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a>)</div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>        {</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a> = 0.0;</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a>   = 0.0;</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>        }</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>        {</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a> = std::acos(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[2] / <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">r</a>);</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>          <span class="comment">//</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>          <span class="comment">// check if theta = 0 or PI (i.e, whether the point is on the Z-axis)</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>          <span class="comment">// If yes, assign phi = 0.0.</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>          <span class="comment">// NOTE: In case theta = 0 or PI, phi is undetermined. The actual</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>          <span class="comment">// value of phi doesn&#39;t matter in computing the enriched function</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>          <span class="comment">// value or its gradient. We assign phi = 0.0 here just as a dummy</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>          <span class="comment">// value</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>          <span class="comment">//</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span>          <span class="keywordflow">if</span> (<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fabs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a> - 0.0) &gt;= <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a> &amp;&amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">fabs</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">theta</a> - <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">M_PI</a>) &gt;= <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">tolerance</a>)</div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a> = std::atan2(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[1], <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">x</a>[0]);</div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>          <span class="keywordflow">else</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span>            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">phi</a> = 0.0;</div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>        }</div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span>    }</div>
+</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>  } <span class="comment">// end of namespace sphericalHarmonicUtils</span></div>
+</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>} <span class="comment">// end of namespace dftfe</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="preprocessor">#endif </span><span class="comment">// DFTFE_SPHERICALHARMONICUTILS_H</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="anamespacedftfe_1_1spherical_harmonic_utils_html_a183c632ed23df58d62b186ea349207aa"><div class="ttname"><a href="namespacedftfe_1_1spherical_harmonic_utils.html#a183c632ed23df58d62b186ea349207aa">dftfe::sphericalHarmonicUtils::convertCartesianToSpherical</a></div><div class="ttdeci">void convertCartesianToSpherical(double *x, double &amp;r, double &amp;theta, double &amp;phi)</div><div class="ttdef"><b>Definition</b> sphericalHarmonicUtils.h:58</div></div>
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+<a href="#pub-types">Public Types</a> &#124;
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+  <div class="headertitle"><div class="title">dftfe::utils::mpi::singlePrecType&lt; std::complex&lt; double &gt; &gt; Struct Reference</div></div>
+</div><!--header-->
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+<p><code>#include &lt;<a class="el" href="_m_p_i_communicator_p2_p_8h_source.html">MPICommunicatorP2P.h</a>&gt;</code></p>
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+          <td class="memname"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typedef</a> std::complex&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">float</a>&gt; <a class="el" href="structdftfe_1_1utils_1_1mpi_1_1single_prec_type.html">dftfe::utils::mpi::singlePrecType</a>&lt; std::complex&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt;::type</td>
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+<hr/>The documentation for this struct was generated from the following file:<ul>
+<li>workspace/include/<a class="el" href="_m_p_i_communicator_p2_p_8h_source.html">MPICommunicatorP2P.h</a></li>
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+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &lt;complex&gt;</code><br />
+<code>#include &lt;deque&gt;</code><br />
+<code>#include &lt;iomanip&gt;</code><br />
+<code>#include &lt;iostream&gt;</code><br />
+<code>#include &lt;numeric&gt;</code><br />
+<code>#include &lt;sstream&gt;</code><br />
+<code>#include &quot;<a class="el" href="constants_8h_source.html">constants.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_8h_source.html">dft.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+</div>
+<p><a href="symmetry_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass&lt; FEOrder, FEOrderElectro, memorySpace &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries  <a href="classdftfe_1_1symmetry_class.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+Namespaces</h2></td></tr>
+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
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+  <div class="headertitle"><div class="title">symmetry.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="symmetry_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a1d36a89b82e9854f2cc09882b337012b">    1</a></span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span> </div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="preprocessor">#ifndef symmetry_H_</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#define symmetry_H_</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#include &lt;complex&gt;</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &lt;deque&gt;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &lt;iomanip&gt;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;iostream&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;numeric&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#include &lt;sstream&gt;</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="preprocessor">#include &quot;<a class="code" href="constants_8h.html">constants.h</a>&quot;</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="preprocessor">#include &quot;<a class="code" href="dft_8h.html">dft.h</a>&quot;</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span> </div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * @brief density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * @author Krishnendu Ghosh, krisg@umich.edu</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span> </div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>,</div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span>            <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>,</div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span>            <a class="code hl_enumeration" href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;</div>
+<div class="foldopen" id="foldopen00040" data-start="{" data-end="};">
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html">   40</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1symmetry_class.html">symmetryClass</a></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span>  {</div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>    <span class="comment">// template &lt;unsigned int T1, unsigned int T2&gt;</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>    <span class="keyword">friend</span> <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1dft_class.html">dftClass</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrderElectro</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">memorySpace</a>&gt;;</div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span> </div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * symmetryClass constructor</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a556d7787d6fddc47747b3f1322865ae8">   49</a></span>    <a class="code hl_function" href="classdftfe_1_1symmetry_class.html#a556d7787d6fddc47747b3f1322865ae8">symmetryClass</a>(<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftClass&lt;FEOrder, FEOrderElectro, memorySpace&gt;</a> *<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_dftPtr</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>                  <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">_interpoolcomm</a>);<span class="comment"></span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     * Main driver routine to generate and communicate mapping tables</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a4eb709ef846654d529d871d4f28fa30a">   57</a></span>    <a class="code hl_function" href="classdftfe_1_1symmetry_class.html#a4eb709ef846654d529d871d4f28fa30a">initSymmetry</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     * computes total density by summing over all the symmetry transformed</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * points</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a923fb69cbaf84f938713a65e4c96f65a">   63</a></span>    <a class="code hl_function" href="classdftfe_1_1symmetry_class.html#a923fb69cbaf84f938713a65e4c96f65a">computeAndSymmetrize_rhoOut</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     * computes density at all the transformed points received from other</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     * processors and scatters the density back to the corresponding processors</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#acfa44b9463428b03aea8d9046005f6b3">   69</a></span>    <a class="code hl_function" href="classdftfe_1_1symmetry_class.html#acfa44b9463428b03aea8d9046005f6b3">computeLocalrhoOut</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     * Wipes out mapping tables between relaxation steps</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a8d58acc3cbc12c3bfd33a4da5f5576b2">   74</a></span>    <a class="code hl_function" href="classdftfe_1_1symmetry_class.html#a8d58acc3cbc12c3bfd33a4da5f5576b2">clearMaps</a>();<span class="comment"></span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment">     * quick snippet to go back and forth between crystal and cartesian</span></div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">     * coordinates</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     * @param [in] p  point that is to be transformed</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     * @param [in] flag type of coordinate transformation, 1 takes crys. to cart. -1 takes cart. to crys.</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a1585560991e1d68f7918a845d4d324e2">   81</a></span>    dealii::Point&lt;3&gt; <a class="code hl_function" href="classdftfe_1_1symmetry_class.html#a1585560991e1d68f7918a845d4d324e2">crys2cart</a>(dealii::Point&lt;3&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">p</a>, <span class="keywordtype">int</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flag</a>);</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span>  <span class="keyword">private</span>:</div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a0fc954e6110d64b5b49d8c01caade3cc">   85</a></span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftClass&lt;FEOrder, FEOrderElectro, memorySpace&gt;</a> *<a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a0fc954e6110d64b5b49d8c01caade3cc">dftPtr</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     * dealii based FE data structres</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a8428d82272aedc9144733b23121f75c4">   89</a></span>    dealii::FE_Q&lt;3&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a8428d82272aedc9144733b23121f75c4">FE</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     * compute-time logger</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a639abcf56fda05e893f91de5fd425bb1">   93</a></span>    dealii::TimerOutput <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a639abcf56fda05e893f91de5fd425bb1">computing_timer</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span><span class="comment">     * parallel objects</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#aa4439cb1cb4336c38849f5a5dcd7dbe6">   97</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#aa4439cb1cb4336c38849f5a5dcd7dbe6">d_mpiCommParent</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#aaa6d79b71219ac3a3d8681ec616396fb">mpi_communicator</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a050daa7d50c190253aa27bc457fab848">interpoolcomm</a>;</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a1305e069102045fb4decf3a36f96b638">   98</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a1305e069102045fb4decf3a36f96b638">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#af63a8a4d81770793af41defa7a8b74e2">   99</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#af63a8a4d81770793af41defa7a8b74e2">this_mpi_process</a>;</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a55cff1c962e2802258c04a21373e07f8">  100</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a55cff1c962e2802258c04a21373e07f8">pcout</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     * Space group symmetry related data</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a290a69bbe903b6609d89e6511b83cf25">  104</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;double&gt;&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a290a69bbe903b6609d89e6511b83cf25">symmMat</a>;</div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#ae61cbeff4f8597b5a4ba8b163c44256a">  105</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                  <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#ae61cbeff4f8597b5a4ba8b163c44256a">numSymm</a>;</div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a0bf8137b0bf69eacd60417cc53a3f83e">  106</a></span>    <span class="keywordtype">double</span>                                        <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a0bf8137b0bf69eacd60417cc53a3f83e">translation</a>[500][3];</div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a46466852e99f377c56a1c34704fa7e4a">  107</a></span>    std::vector&lt;std::vector&lt;int&gt;&gt;                 <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a46466852e99f377c56a1c34704fa7e4a">symmUnderGroup</a>;</div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a415d0dafdf0a0c9f4ce99b79c2064aa8">  108</a></span>    std::vector&lt;int&gt;                              <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a415d0dafdf0a0c9f4ce99b79c2064aa8">numSymmUnderGroup</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * Data members required for storing mapping tables locally</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>    std::map&lt;dealii::CellId,</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>             std::vector&lt;std::tuple&lt;int, std::vector&lt;double&gt;, <span class="keywordtype">int</span>&gt;&gt;&gt;</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a6200868efbeb3c1c71602a39857e341f">  114</a></span>      <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a6200868efbeb3c1c71602a39857e341f">cellMapTable</a>;</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>    std::vector&lt;std::vector&lt;std::vector&lt;std::tuple&lt;int, int, int&gt;&gt;&gt;&gt;</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a6e8f4bc5aafc5a0743f2bfffbee484ad">  116</a></span>      <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a6e8f4bc5aafc5a0743f2bfffbee484ad">mappedGroup</a>;</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>    std::map&lt;int, typename dealii::DoFHandler&lt;3&gt;::active_cell_iterator&gt;</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a54ce05613be0900329e5c5be0d5aa599">  118</a></span>                                  <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a54ce05613be0900329e5c5be0d5aa599">dealIICellId</a>;</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#aefd2a33e36f1bbc9c79fc4be89b8208a">  119</a></span>    std::map&lt;dealii::CellId, int&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#aefd2a33e36f1bbc9c79fc4be89b8208a">globalCellId</a>;</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#ab43f2d1d1e5e559c30e345ce42c8d2f2">  120</a></span>    std::vector&lt;int&gt;              <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#ab43f2d1d1e5e559c30e345ce42c8d2f2">ownerProcGlobal</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     * Data members required for communicating mapping tables</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a4a6d28c8f74d8d4c50992389fc1d0450">  124</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;int&gt;&gt;&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a4a6d28c8f74d8d4c50992389fc1d0450">mappedGroupSend0</a>;</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a70645e6919511fc3d2aaa15952e31b09">  125</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;int&gt;&gt;&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a70645e6919511fc3d2aaa15952e31b09">mappedGroupSend2</a>;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>    std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;double&gt;&gt;&gt;&gt;&gt;</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a181c9a2b5802e17f43e106723dc4b812">  127</a></span>                                               <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a181c9a2b5802e17f43e106723dc4b812">mappedGroupSend1</a>;</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#ae51d7383fdd64f35f7c1804d05d11a4b">  128</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;int&gt;&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#ae51d7383fdd64f35f7c1804d05d11a4b">mappedGroupRecvd0</a>;</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#ab7ac9004941a068371251cc4cb61d695">  129</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;int&gt;&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#ab7ac9004941a068371251cc4cb61d695">mappedGroupRecvd2</a>;</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>    std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;double&gt;&gt;&gt;&gt;</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a31ff35cc1724d819a43ccb33a0511f99">  131</a></span>                                                               <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a31ff35cc1724d819a43ccb33a0511f99">mappedGroupRecvd1</a>;</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a7f5ab4c05dd25bf1b576bb30a626fc42">  132</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;int&gt;&gt;&gt;&gt;    <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a7f5ab4c05dd25bf1b576bb30a626fc42">send_buf_size</a>;</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a52c783f143e964c4d720a485a252a04d">  133</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;int&gt;&gt;&gt;&gt;    <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a52c783f143e964c4d720a485a252a04d">recv_buf_size</a>;</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#af00dcd10a171d869b4131e4317806e0e">  134</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;double&gt;&gt;&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#af00dcd10a171d869b4131e4317806e0e">rhoRecvd</a>,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#ae9524c9a0f054549613223b4cdbc1e73">  135</a></span>      <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#ae9524c9a0f054549613223b4cdbc1e73">gradRhoRecvd</a>;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#af060f172599f57841611d1b188b910f4">  136</a></span>    std::vector&lt;std::vector&lt;std::vector&lt;std::vector&lt;int&gt;&gt;&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#af060f172599f57841611d1b188b910f4">groupOffsets</a>;<span class="comment"></span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     * Data sizes and offsets required for MPI scattering and gathering of</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span><span class="comment">     * mapping tables and symmetrized density They have to be data members since</span></div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span><span class="comment">     * the same sizes and offsets are used in both communication mapping tables</span></div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment">     * and symmetrized density</span></div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#ad99163d42de55e3611d84bc6c82fa3b4">  143</a></span>    <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>     <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#ad99163d42de55e3611d84bc6c82fa3b4">totPoints</a>;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a4c2c5835debfa6aa3ff5a3768d0ad556">  144</a></span>    std::vector&lt;int&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a4c2c5835debfa6aa3ff5a3768d0ad556">mpi_scatter_offset</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#aa9fb3877dbb6912aecb8abf37b1f9ff5">send_scatter_size</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a326bbe30b56f3bfeb906d837523a737d">recv_size</a>,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#af2ef6dbf70bb8373b6e6dffdacbeec2b">  145</a></span>      <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#af2ef6dbf70bb8373b6e6dffdacbeec2b">mpi_scatterGrad_offset</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a22639f9e288ab00c01e5bb4360368352">send_scatterGrad_size</a>;</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#ac40154f02e5751d14f9cbd72c510b19e">  146</a></span>    std::vector&lt;int&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#ac40154f02e5751d14f9cbd72c510b19e">mpi_offsets0</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a34ae8add8583a57b9019fd5c46f1b452">mpi_offsets1</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a6be55f547bbf5354210a1921ec9d985e">mpiGrad_offsets1</a>;</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#ae46fe44eaf2ff6bcb5ef9d8b5378d34f">  147</a></span>    std::vector&lt;int&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#ae46fe44eaf2ff6bcb5ef9d8b5378d34f">recvdData0</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a0fe8790a704e53aa67fa857da93b55b2">recvdData2</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a2819e3c472ea569cac3cb56f898947cd">recvdData3</a>;</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a22a15085d2893da7151ed2ec4740021e">  148</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a22a15085d2893da7151ed2ec4740021e">recvdData1</a>;</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno"><a class="line" href="classdftfe_1_1symmetry_class.html#a919a6f64aa29b24b66fd94ce924f56f9">  149</a></span>    std::vector&lt;int&gt;                 <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a919a6f64aa29b24b66fd94ce924f56f9">recv_size0</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#af7f98af34dd8c2bbc2809fdbfe29add6">recv_size1</a>, <a class="code hl_variable" href="classdftfe_1_1symmetry_class.html#a7c55f29c431dfc2b38a50fbcc97bb4b7">recvGrad_size1</a>;</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span>  };</div>
+</div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_class_html"><div class="ttname"><a href="classdftfe_1_1dft_class.html">dftfe::dftClass</a></div><div class="ttdoc">This class is the primary interface location of all other parts of the DFT-FE code for all steps invo...</div><div class="ttdef"><b>Definition</b> dft.h:109</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html">dftfe::symmetryClass</a></div><div class="ttdoc">density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculation...</div><div class="ttdef"><b>Definition</b> symmetry.h:41</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a050daa7d50c190253aa27bc457fab848"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a050daa7d50c190253aa27bc457fab848">dftfe::symmetryClass::interpoolcomm</a></div><div class="ttdeci">const MPI_Comm interpoolcomm</div><div class="ttdef"><b>Definition</b> symmetry.h:97</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a0bf8137b0bf69eacd60417cc53a3f83e"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a0bf8137b0bf69eacd60417cc53a3f83e">dftfe::symmetryClass::translation</a></div><div class="ttdeci">double translation[500][3]</div><div class="ttdef"><b>Definition</b> symmetry.h:106</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a0fc954e6110d64b5b49d8c01caade3cc"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a0fc954e6110d64b5b49d8c01caade3cc">dftfe::symmetryClass::dftPtr</a></div><div class="ttdeci">dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; * dftPtr</div><div class="ttdef"><b>Definition</b> symmetry.h:85</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a0fe8790a704e53aa67fa857da93b55b2"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a0fe8790a704e53aa67fa857da93b55b2">dftfe::symmetryClass::recvdData2</a></div><div class="ttdeci">std::vector&lt; int &gt; recvdData2</div><div class="ttdef"><b>Definition</b> symmetry.h:147</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a1305e069102045fb4decf3a36f96b638"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a1305e069102045fb4decf3a36f96b638">dftfe::symmetryClass::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> symmetry.h:98</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a1585560991e1d68f7918a845d4d324e2"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a1585560991e1d68f7918a845d4d324e2">dftfe::symmetryClass::crys2cart</a></div><div class="ttdeci">dealii::Point&lt; 3 &gt; crys2cart(dealii::Point&lt; 3 &gt; p, int flag)</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a181c9a2b5802e17f43e106723dc4b812"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a181c9a2b5802e17f43e106723dc4b812">dftfe::symmetryClass::mappedGroupSend1</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; double &gt; &gt; &gt; &gt; &gt; mappedGroupSend1</div><div class="ttdef"><b>Definition</b> symmetry.h:127</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a22639f9e288ab00c01e5bb4360368352"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a22639f9e288ab00c01e5bb4360368352">dftfe::symmetryClass::send_scatterGrad_size</a></div><div class="ttdeci">std::vector&lt; int &gt; send_scatterGrad_size</div><div class="ttdef"><b>Definition</b> symmetry.h:145</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a22a15085d2893da7151ed2ec4740021e"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a22a15085d2893da7151ed2ec4740021e">dftfe::symmetryClass::recvdData1</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; recvdData1</div><div class="ttdef"><b>Definition</b> symmetry.h:148</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a2819e3c472ea569cac3cb56f898947cd"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a2819e3c472ea569cac3cb56f898947cd">dftfe::symmetryClass::recvdData3</a></div><div class="ttdeci">std::vector&lt; int &gt; recvdData3</div><div class="ttdef"><b>Definition</b> symmetry.h:147</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a290a69bbe903b6609d89e6511b83cf25"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a290a69bbe903b6609d89e6511b83cf25">dftfe::symmetryClass::symmMat</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; double &gt; &gt; &gt; symmMat</div><div class="ttdef"><b>Definition</b> symmetry.h:104</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a31ff35cc1724d819a43ccb33a0511f99"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a31ff35cc1724d819a43ccb33a0511f99">dftfe::symmetryClass::mappedGroupRecvd1</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; double &gt; &gt; &gt; &gt; mappedGroupRecvd1</div><div class="ttdef"><b>Definition</b> symmetry.h:131</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a326bbe30b56f3bfeb906d837523a737d"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a326bbe30b56f3bfeb906d837523a737d">dftfe::symmetryClass::recv_size</a></div><div class="ttdeci">std::vector&lt; int &gt; recv_size</div><div class="ttdef"><b>Definition</b> symmetry.h:144</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a34ae8add8583a57b9019fd5c46f1b452"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a34ae8add8583a57b9019fd5c46f1b452">dftfe::symmetryClass::mpi_offsets1</a></div><div class="ttdeci">std::vector&lt; int &gt; mpi_offsets1</div><div class="ttdef"><b>Definition</b> symmetry.h:146</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a415d0dafdf0a0c9f4ce99b79c2064aa8"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a415d0dafdf0a0c9f4ce99b79c2064aa8">dftfe::symmetryClass::numSymmUnderGroup</a></div><div class="ttdeci">std::vector&lt; int &gt; numSymmUnderGroup</div><div class="ttdef"><b>Definition</b> symmetry.h:108</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a46466852e99f377c56a1c34704fa7e4a"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a46466852e99f377c56a1c34704fa7e4a">dftfe::symmetryClass::symmUnderGroup</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; int &gt; &gt; symmUnderGroup</div><div class="ttdef"><b>Definition</b> symmetry.h:107</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a4a6d28c8f74d8d4c50992389fc1d0450"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a4a6d28c8f74d8d4c50992389fc1d0450">dftfe::symmetryClass::mappedGroupSend0</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; int &gt; &gt; &gt; &gt; mappedGroupSend0</div><div class="ttdef"><b>Definition</b> symmetry.h:124</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a4c2c5835debfa6aa3ff5a3768d0ad556"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a4c2c5835debfa6aa3ff5a3768d0ad556">dftfe::symmetryClass::mpi_scatter_offset</a></div><div class="ttdeci">std::vector&lt; int &gt; mpi_scatter_offset</div><div class="ttdef"><b>Definition</b> symmetry.h:144</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a4eb709ef846654d529d871d4f28fa30a"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a4eb709ef846654d529d871d4f28fa30a">dftfe::symmetryClass::initSymmetry</a></div><div class="ttdeci">void initSymmetry()</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a52c783f143e964c4d720a485a252a04d"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a52c783f143e964c4d720a485a252a04d">dftfe::symmetryClass::recv_buf_size</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; int &gt; &gt; &gt; &gt; recv_buf_size</div><div class="ttdef"><b>Definition</b> symmetry.h:133</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a54ce05613be0900329e5c5be0d5aa599"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a54ce05613be0900329e5c5be0d5aa599">dftfe::symmetryClass::dealIICellId</a></div><div class="ttdeci">std::map&lt; int, typename dealii::DoFHandler&lt; 3 &gt;::active_cell_iterator &gt; dealIICellId</div><div class="ttdef"><b>Definition</b> symmetry.h:118</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a556d7787d6fddc47747b3f1322865ae8"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a556d7787d6fddc47747b3f1322865ae8">dftfe::symmetryClass::symmetryClass</a></div><div class="ttdeci">symmetryClass(dftClass&lt; FEOrder, FEOrderElectro, memorySpace &gt; *_dftPtr, const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;_interpoolcomm)</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a55cff1c962e2802258c04a21373e07f8"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a55cff1c962e2802258c04a21373e07f8">dftfe::symmetryClass::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> symmetry.h:100</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a6200868efbeb3c1c71602a39857e341f"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a6200868efbeb3c1c71602a39857e341f">dftfe::symmetryClass::cellMapTable</a></div><div class="ttdeci">std::map&lt; dealii::CellId, std::vector&lt; std::tuple&lt; int, std::vector&lt; double &gt;, int &gt; &gt; &gt; cellMapTable</div><div class="ttdef"><b>Definition</b> symmetry.h:114</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a639abcf56fda05e893f91de5fd425bb1"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a639abcf56fda05e893f91de5fd425bb1">dftfe::symmetryClass::computing_timer</a></div><div class="ttdeci">dealii::TimerOutput computing_timer</div><div class="ttdef"><b>Definition</b> symmetry.h:93</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a6be55f547bbf5354210a1921ec9d985e"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a6be55f547bbf5354210a1921ec9d985e">dftfe::symmetryClass::mpiGrad_offsets1</a></div><div class="ttdeci">std::vector&lt; int &gt; mpiGrad_offsets1</div><div class="ttdef"><b>Definition</b> symmetry.h:146</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a6e8f4bc5aafc5a0743f2bfffbee484ad"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a6e8f4bc5aafc5a0743f2bfffbee484ad">dftfe::symmetryClass::mappedGroup</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::tuple&lt; int, int, int &gt; &gt; &gt; &gt; mappedGroup</div><div class="ttdef"><b>Definition</b> symmetry.h:116</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a70645e6919511fc3d2aaa15952e31b09"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a70645e6919511fc3d2aaa15952e31b09">dftfe::symmetryClass::mappedGroupSend2</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; int &gt; &gt; &gt; &gt; mappedGroupSend2</div><div class="ttdef"><b>Definition</b> symmetry.h:125</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a7c55f29c431dfc2b38a50fbcc97bb4b7"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a7c55f29c431dfc2b38a50fbcc97bb4b7">dftfe::symmetryClass::recvGrad_size1</a></div><div class="ttdeci">std::vector&lt; int &gt; recvGrad_size1</div><div class="ttdef"><b>Definition</b> symmetry.h:149</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a7f5ab4c05dd25bf1b576bb30a626fc42"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a7f5ab4c05dd25bf1b576bb30a626fc42">dftfe::symmetryClass::send_buf_size</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; int &gt; &gt; &gt; &gt; send_buf_size</div><div class="ttdef"><b>Definition</b> symmetry.h:132</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a8428d82272aedc9144733b23121f75c4"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a8428d82272aedc9144733b23121f75c4">dftfe::symmetryClass::FE</a></div><div class="ttdeci">dealii::FE_Q&lt; 3 &gt; FE</div><div class="ttdef"><b>Definition</b> symmetry.h:89</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a8d58acc3cbc12c3bfd33a4da5f5576b2"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a8d58acc3cbc12c3bfd33a4da5f5576b2">dftfe::symmetryClass::clearMaps</a></div><div class="ttdeci">void clearMaps()</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a919a6f64aa29b24b66fd94ce924f56f9"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a919a6f64aa29b24b66fd94ce924f56f9">dftfe::symmetryClass::recv_size0</a></div><div class="ttdeci">std::vector&lt; int &gt; recv_size0</div><div class="ttdef"><b>Definition</b> symmetry.h:149</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_a923fb69cbaf84f938713a65e4c96f65a"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#a923fb69cbaf84f938713a65e4c96f65a">dftfe::symmetryClass::computeAndSymmetrize_rhoOut</a></div><div class="ttdeci">void computeAndSymmetrize_rhoOut()</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_aa4439cb1cb4336c38849f5a5dcd7dbe6"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#aa4439cb1cb4336c38849f5a5dcd7dbe6">dftfe::symmetryClass::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> symmetry.h:97</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_aa9fb3877dbb6912aecb8abf37b1f9ff5"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#aa9fb3877dbb6912aecb8abf37b1f9ff5">dftfe::symmetryClass::send_scatter_size</a></div><div class="ttdeci">std::vector&lt; int &gt; send_scatter_size</div><div class="ttdef"><b>Definition</b> symmetry.h:144</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_aaa6d79b71219ac3a3d8681ec616396fb"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#aaa6d79b71219ac3a3d8681ec616396fb">dftfe::symmetryClass::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> symmetry.h:97</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_ab43f2d1d1e5e559c30e345ce42c8d2f2"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#ab43f2d1d1e5e559c30e345ce42c8d2f2">dftfe::symmetryClass::ownerProcGlobal</a></div><div class="ttdeci">std::vector&lt; int &gt; ownerProcGlobal</div><div class="ttdef"><b>Definition</b> symmetry.h:120</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_ab7ac9004941a068371251cc4cb61d695"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#ab7ac9004941a068371251cc4cb61d695">dftfe::symmetryClass::mappedGroupRecvd2</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; int &gt; &gt; &gt; mappedGroupRecvd2</div><div class="ttdef"><b>Definition</b> symmetry.h:129</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_ac40154f02e5751d14f9cbd72c510b19e"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#ac40154f02e5751d14f9cbd72c510b19e">dftfe::symmetryClass::mpi_offsets0</a></div><div class="ttdeci">std::vector&lt; int &gt; mpi_offsets0</div><div class="ttdef"><b>Definition</b> symmetry.h:146</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_acfa44b9463428b03aea8d9046005f6b3"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#acfa44b9463428b03aea8d9046005f6b3">dftfe::symmetryClass::computeLocalrhoOut</a></div><div class="ttdeci">void computeLocalrhoOut()</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_ad99163d42de55e3611d84bc6c82fa3b4"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#ad99163d42de55e3611d84bc6c82fa3b4">dftfe::symmetryClass::totPoints</a></div><div class="ttdeci">unsigned int totPoints</div><div class="ttdef"><b>Definition</b> symmetry.h:143</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_ae46fe44eaf2ff6bcb5ef9d8b5378d34f"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#ae46fe44eaf2ff6bcb5ef9d8b5378d34f">dftfe::symmetryClass::recvdData0</a></div><div class="ttdeci">std::vector&lt; int &gt; recvdData0</div><div class="ttdef"><b>Definition</b> symmetry.h:147</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_ae51d7383fdd64f35f7c1804d05d11a4b"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#ae51d7383fdd64f35f7c1804d05d11a4b">dftfe::symmetryClass::mappedGroupRecvd0</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; int &gt; &gt; &gt; mappedGroupRecvd0</div><div class="ttdef"><b>Definition</b> symmetry.h:128</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_ae61cbeff4f8597b5a4ba8b163c44256a"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#ae61cbeff4f8597b5a4ba8b163c44256a">dftfe::symmetryClass::numSymm</a></div><div class="ttdeci">unsigned int numSymm</div><div class="ttdef"><b>Definition</b> symmetry.h:105</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_ae9524c9a0f054549613223b4cdbc1e73"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#ae9524c9a0f054549613223b4cdbc1e73">dftfe::symmetryClass::gradRhoRecvd</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; double &gt; &gt; &gt; &gt; gradRhoRecvd</div><div class="ttdef"><b>Definition</b> symmetry.h:135</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_aefd2a33e36f1bbc9c79fc4be89b8208a"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#aefd2a33e36f1bbc9c79fc4be89b8208a">dftfe::symmetryClass::globalCellId</a></div><div class="ttdeci">std::map&lt; dealii::CellId, int &gt; globalCellId</div><div class="ttdef"><b>Definition</b> symmetry.h:119</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_af00dcd10a171d869b4131e4317806e0e"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#af00dcd10a171d869b4131e4317806e0e">dftfe::symmetryClass::rhoRecvd</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; double &gt; &gt; &gt; &gt; rhoRecvd</div><div class="ttdef"><b>Definition</b> symmetry.h:134</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_af060f172599f57841611d1b188b910f4"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#af060f172599f57841611d1b188b910f4">dftfe::symmetryClass::groupOffsets</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; std::vector&lt; std::vector&lt; int &gt; &gt; &gt; &gt; groupOffsets</div><div class="ttdef"><b>Definition</b> symmetry.h:136</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_af2ef6dbf70bb8373b6e6dffdacbeec2b"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#af2ef6dbf70bb8373b6e6dffdacbeec2b">dftfe::symmetryClass::mpi_scatterGrad_offset</a></div><div class="ttdeci">std::vector&lt; int &gt; mpi_scatterGrad_offset</div><div class="ttdef"><b>Definition</b> symmetry.h:145</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_af63a8a4d81770793af41defa7a8b74e2"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#af63a8a4d81770793af41defa7a8b74e2">dftfe::symmetryClass::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> symmetry.h:99</div></div>
+<div class="ttc" id="aclassdftfe_1_1symmetry_class_html_af7f98af34dd8c2bbc2809fdbfe29add6"><div class="ttname"><a href="classdftfe_1_1symmetry_class.html#af7f98af34dd8c2bbc2809fdbfe29add6">dftfe::symmetryClass::recv_size1</a></div><div class="ttdeci">std::vector&lt; int &gt; recv_size1</div><div class="ttdef"><b>Definition</b> symmetry.h:149</div></div>
+<div class="ttc" id="aconstants_8h_html"><div class="ttname"><a href="constants_8h.html">constants.h</a></div></div>
+<div class="ttc" id="adft_8h_html"><div class="ttname"><a href="dft_8h.html">dft.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1utils_html_a70cf7f171e9701571a428ad0fa1bf341"><div class="ttname"><a href="namespacedftfe_1_1utils.html#a70cf7f171e9701571a428ad0fa1bf341">dftfe::utils::MemorySpace</a></div><div class="ttdeci">MemorySpace</div><div class="ttdef"><b>Definition</b> MemorySpaceType.h:33</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+</div><!-- fragment --></div><!-- contents -->
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+  <div class="summary">
+<a href="#nested-classes">Classes</a> &#124;
+<a href="#namespaces">Namespaces</a>  </div>
+  <div class="headertitle"><div class="title">triangulationManager.h File Reference</div></div>
+</div><!--header-->
+<div class="contents">
+<div class="textblock"><code>#include &quot;<a class="el" href="headers_8h_source.html">headers.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+</div>
+<p><a href="triangulation_manager_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">This class generates and stores adaptive finite element meshes for the real-space dft problem.  <a href="classdftfe_1_1triangulation_manager.html#details">More...</a><br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+</div>
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+  <div class="headertitle"><div class="title">triangulationManager.h</div></div>
+</div><!--header-->
+<div class="contents">
+<a href="triangulation_manager_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span><span class="preprocessor">#ifndef triangulationManager_H_</span></div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#define triangulationManager_H_</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &quot;<a class="code" href="headers_8h.html">headers.h</a>&quot;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span> </div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="comment">   * @brief This class generates and stores adaptive finite element meshes for the real-space dft problem.</span></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">   *  The class uses an adpative mesh generation strategy to generate finite</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * element mesh for given domain based on five input parameters: BASE MESH</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * SIZE, ATOM BALL RADIUS, MESH SIZE ATOM BALL, MESH SIZE NEAR ATOM and MAX</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   * REFINEMENT STEPS (Refer to utils/dftParameters.cc for their corresponding</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * internal variable names). Additionaly, this class also applies periodicity</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   * to mesh. The class stores two types of meshes: moved and unmoved. They are</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span><span class="comment">   * essentially the same meshes, except that we move the nodes of the moved</span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">   * mesh (in the meshMovement class) such that the atoms lie on the nodes.</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">   * However, once the mesh is moved, dealii has issues using that mesh for</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">   * further refinement, which is why we also carry an unmoved triangulation.</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">   *  @author Phani Motamarri, Sambit Das, Krishnendu Ghosh</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00041" data-start="{" data-end="};">
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html">   41</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1triangulation_manager.html">triangulationManager</a></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span>  {</div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span><span class="comment">    /** @brief Constructor.</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span><span class="comment">     * @param mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span><span class="comment">     * @param mpi_comm_domain domain decomposition mpi communicator</span></div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span><span class="comment">     * @param interpool_comm mpi interpool communicator over k points</span></div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment">     * @param interBandGroupComm mpi interpool communicator over band groups</span></div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a17674b06487db0d720498947732c0f18">   51</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a17674b06487db0d720498947732c0f18">triangulationManager</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a1954e08d84b8b81a0b18c64ec6fbe319">interpoolcomm</a>,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a7bc5ece7beae224ae659dc10a9b033ea">interBandGroupComm</a>,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>                         <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>                         <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment"></span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * triangulationManager destructor</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#aeeeb378e19dc801a35671951bbfb9a66">   62</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#aeeeb378e19dc801a35671951bbfb9a66">~triangulationManager</a>();</div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment"></span> </div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">    /** @brief generates parallel moved and unmoved meshes, and serial unmoved mesh.</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     *  @param atomLocations vector containing cartesian coordinates at atoms with</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span><span class="comment">     *  respect to origin (center of domain).</span></div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span><span class="comment">     *  @param imageAtomLocations vector containing cartesian coordinates of image</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span><span class="comment">     *  atoms with respect to origin.</span></div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span><span class="comment">     *  @param domainBoundingVectors vector of domain bounding vectors (refer to</span></div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span><span class="comment">     *  description of input parameters.</span></div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span><span class="comment">     *  @param generateSerialMesh bool to toggle to generation of serial tria</span></div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#ae604ea69dd2af486a4b0dfe81588e85e">   75</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#ae604ea69dd2af486a4b0dfe81588e85e">generateSerialUnmovedAndParallelMovedUnmovedMesh</a>(</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;atomLocations,</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageAtomLocations</a>,</div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span>      <span class="keyword">const</span> std::vector&lt;int&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nearestAtomDistances</a>,</div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>,</div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">generateSerialTria</a>);</div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span> </div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span> </div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment"></span> </div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">    /** @brief generates the coarse meshes for restart.</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     *  @param atomLocations vector containing cartesian coordinates at atoms with</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     *  respect to origin (center of domain).</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     *  @param imageAtomLocations vector containing cartesian coordinates of image</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     *  atoms with respect to origin.</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     *  @param domainBoundingVectors vector of domain bounding vectors (refer to</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     *  description of input parameters.</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span><span class="comment">     *  @param generateSerialMesh bool to toggle to generation of serial tria</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a35ab10e7f2b9c99ed596ede370916b16">   96</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a35ab10e7f2b9c99ed596ede370916b16">generateCoarseMeshesForRestart</a>(</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;atomLocations,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageAtomLocations</a>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      <span class="keyword">const</span> std::vector&lt;int&gt; &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nearestAtomDistances</a>,</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>,</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">generateSerialTria</a>);</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span> </div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment"></span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     * @brief returns generates A-posteriori refined mesh</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     * @param dofHandler corresponds to starting mesh which has to refined</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     * @param parallelTriangulation corresponds to starting triangulation</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * @param eigenVectorsArrayIn solution vectors used to compute errors in each cell required for refinement</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     * @param FEOrder finite-element interpolating polynomial</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a6db96c0b47b43986e69ad03e5a067fd9">  114</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a6db96c0b47b43986e69ad03e5a067fd9">generateAutomaticMeshApriori</a>(</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;                    dofHandler,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>      <span class="keyword">const</span> std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">eigenVectorsArrayIn</a>,</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">FEOrder</a>);</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span> </div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment"></span> </div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span><span class="comment">     * @brief returns constant reference to serial unmoved triangulation</span></div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>    dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#ad9084fa7531268e66d8b14735e1dbd73">  126</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#ad9084fa7531268e66d8b14735e1dbd73">getSerialMeshUnmoved</a>();</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment"></span> </div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">     * @brief returns reference to parallel moved triangulation</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>    dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a0e8b0eff1f03b6da4e2bd43fdf97744f">  133</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a0e8b0eff1f03b6da4e2bd43fdf97744f">getParallelMeshMoved</a>();</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span><span class="comment"></span> </div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span><span class="comment">     * @brief returns constant reference to parallel unmoved triangulation</span></div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>    dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a5390458da1af98472f7aaaf579fa25e8">  140</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a5390458da1af98472f7aaaf579fa25e8">getParallelMeshUnmoved</a>();</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span><span class="comment"></span> </div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span><span class="comment">     * @brief resets the vertices of meshB moved to vertices of meshA.</span></div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a8d10e3842e326bd523d3d9401038ce32">  146</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a8d10e3842e326bd523d3d9401038ce32">resetMesh</a>(</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulationA</a>,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulationB</a>);</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment"></span> </div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">     * @brief generates reset meshes to the last mesh generated by auto mesh approach. This</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">     * is used in Gaussian update of meshes during electrostatics</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a5e8b6aaf180aba7d8e3182786f676e7a">  155</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a5e8b6aaf180aba7d8e3182786f676e7a">generateResetMeshes</a>(</div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>,</div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">generateSerialTria</a>);</div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span> </div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment"></span> </div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">     * @brief serialize the triangulations and the associated solution vectors</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">     *  @param [input]feOrder finite element polynomial order of the dofHandler on which solution</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">     *  vectors are based upon</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     *  @param [input]nComponents number of components of the dofHandler on which solution</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     *  vectors are based upon</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     *  @param [input]solutionVectors vector of parallel distributed solution vectors to be serialized</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">     *  @param [input]interpoolComm This communicator is used to ensure serialization</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">     *  happens only in k point pool</span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span><span class="comment">     *  @param [input]interBandGroupComm This communicator to ensure serialization happens</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span><span class="comment">     *  only in band group</span></div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a40210727e959e453c3f51950816a4a27">  174</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a40210727e959e453c3f51950816a4a27">saveTriangulationsSolutionVectors</a>(</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>      std::string                                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">path</a>,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feOrder</a>,</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                                    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nComponents</a>,</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>      <span class="keyword">const</span> std::vector&lt;<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">solutionVectors</a>,</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">interpoolComm</a>,</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                                      <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a7bc5ece7beae224ae659dc10a9b033ea">interBandGroupComm</a>);</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span><span class="comment"></span> </div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span><span class="comment">     * @brief de-serialize the triangulations and the associated solution vectors</span></div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span><span class="comment">     *  @param [input]feOrder finite element polynomial order of the dofHandler on which solution</span></div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span><span class="comment">     *  vectors to be de-serialized are based upon</span></div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span><span class="comment">     *  @param [input]nComponents number of components of the dofHandler on which solution</span></div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span><span class="comment">     *  vectors to be de-serialized are based upon</span></div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span><span class="comment">     *  @param [output]solutionVectors vector of parallel distributed de-serialized solution vectors. The</span></div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span><span class="comment">     *  vector length must match the input vector length used in the call to</span></div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="comment">     * saveTriangulationSolutionVectors</span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a00b82059f0d591e5a7cbf4bf949f229c">  194</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a00b82059f0d591e5a7cbf4bf949f229c">loadTriangulationsSolutionVectors</a>(</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>      std::string                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">path</a>,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">feOrder</a>,</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nComponents</a>,</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>      std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">solutionVectors</a>);</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span> </div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">     * @brief internal function which generates a parallel and serial mesh using a adaptive refinement strategy.</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#ae298d2a96256b8bd015c597049d33303">  205</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#ae298d2a96256b8bd015c597049d33303">generateMesh</a>(</div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>,</div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">serialTriangulation</a>,</div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">generateSerialTria</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span> </div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment"></span> </div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span><span class="comment">     * @brief internal function which generates a coarse mesh which is required for the load function call in</span></div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span><span class="comment">     * restarts.</span></div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a63613fb68f1bf29670d7c094cc117fde">  216</a></span>    <span class="keywordtype">void</span> <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a63613fb68f1bf29670d7c094cc117fde">generateCoarseMesh</a>(</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>);</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span><span class="comment"></span> </div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">     * @brief internal function which sets refinement flags based on a custom created algorithm</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">     * @return bool boolean flag is any local cell has refinement flag set</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a8141ec28ab876d9b78f0e53c6f929e98">  224</a></span>    <span class="keywordtype">bool</span> <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a8141ec28ab876d9b78f0e53c6f929e98">refinementAlgorithmA</a>(</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>,</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>      std::vector&lt;unsigned int&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">locallyOwnedCellsRefineFlags</a>,</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>      std::map&lt;dealii::CellId, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellIdToCellRefineFlagMapLocal</a>,</div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smoothenCellsOnPeriodicBoundary</a> = <span class="keyword">false</span>,</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smootheningFactor</a>               = 2.0);</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment"></span> </div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">     * @brief internal function which sets refinement flags to have consistent refinement across periodic</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">     * boundary</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment">     * @return bool boolean flag is any local cell has refinement flag set</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a662de7ec8d3fbe57cdb460133871d803">  237</a></span>    <span class="keywordtype">bool</span> <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a662de7ec8d3fbe57cdb460133871d803">consistentPeriodicBoundaryRefinement</a>(</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>,</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span>      std::vector&lt;unsigned int&gt; &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">locallyOwnedCellsRefineFlags</a>,</div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span>      std::map&lt;dealii::CellId, unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellIdToCellRefineFlagMapLocal</a>);</div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment"></span> </div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment">     * @brief check that triangulation has consistent refinement across periodic boundary including</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">     * for ghost cells</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a565b8a3f11c4962037a7c40898785278">  247</a></span>    <span class="keywordtype">bool</span> <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a565b8a3f11c4962037a7c40898785278">checkPeriodicSurfaceRefinementConsistency</a>(</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>);</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span> </div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment"></span> </div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span><span class="comment">     * @brief check that FEOrder=1 dofHandler using the triangulation has parallel consistent</span></div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment">     * combined hanging node and periodic constraints</span></div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a5f788b4faeea455b1d920b401c1bbad7">  256</a></span>    <span class="keywordtype">bool</span> <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a5f788b4faeea455b1d920b401c1bbad7">checkConstraintsConsistency</a>(</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>);</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span> </div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment"></span> </div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">     * @brief internal function which refines the serial mesh based on refinement flags from parallel mesh.</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment">     * This ensures that we get the same mesh in serial and parallel.</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a48ab7214b9743b44274cafc2040d20ba">  266</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a48ab7214b9743b44274cafc2040d20ba">refineSerialMesh</a>(</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span>      <span class="keyword">const</span> std::map&lt;dealii::CellId, unsigned int&gt;</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span>        &amp;             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellIdToCellRefineFlagMapLocal</a>,</div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm</a>,</div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span>      dealii::parallel::distributed::Triangulation&lt;3&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">serialTriangulation</a>,</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span>      <span class="keyword">const</span> dealii::parallel::distributed::Triangulation&lt;3&gt;</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span>        &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">parallelTriangulation</a>,</div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span>      std::vector&lt;bool&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">serialTriaCurrentRefinement</a>);</div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment"></span> </div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment">     * @brief internal function to serialize support triangulations. No solution data is attached to them</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a5403284760785c6ce4c9ea9a92c7d296">  279</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a5403284760785c6ce4c9ea9a92c7d296">saveSupportTriangulations</a>(std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">path</a>);</div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment"></span> </div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno">  281</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment">     * @brief internal function to de-serialize support triangulations. No solution data is read from them</span></div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a6b6fe245e9ffd6a9f5e278e7e2436805">  285</a></span>    <a class="code hl_function" href="classdftfe_1_1triangulation_manager.html#a6b6fe245e9ffd6a9f5e278e7e2436805">loadSupportTriangulations</a>(std::string <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">path</a>);</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span> </div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>    <span class="comment">// data members</span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span>    dealii::parallel::distributed::Triangulation&lt;3&gt;</div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a8e378e596831bf6e65f80e7c9a4e082a">  291</a></span>      <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a8e378e596831bf6e65f80e7c9a4e082a">d_parallelTriangulationUnmoved</a>;</div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span>    dealii::parallel::distributed::Triangulation&lt;3&gt;</div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#af848e84bbbbf907e2376833985ed0c6e">  293</a></span>      <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#af848e84bbbbf907e2376833985ed0c6e">d_parallelTriangulationMoved</a>;</div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span>    dealii::parallel::distributed::Triangulation&lt;3&gt;</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#ab38608e407114cee6e0367a7e72abaf0">  295</a></span>      <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#ab38608e407114cee6e0367a7e72abaf0">d_serialTriangulationUnmoved</a>;</div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span> </div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a15ae414eb53bdbc0c6299cd93a2d50d6">  297</a></span>    std::vector&lt;std::vector&lt;bool&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a15ae414eb53bdbc0c6299cd93a2d50d6">d_parallelTriaCurrentRefinement</a>;</div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a961687232b06e134ea227a6150e5f63e">  298</a></span>    std::vector&lt;std::vector&lt;bool&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a961687232b06e134ea227a6150e5f63e">d_serialTriaCurrentRefinement</a>;</div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span> </div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span> </div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a2d1473eae700b826bdbb23fe0cf57924">  301</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a2d1473eae700b826bdbb23fe0cf57924">d_atomPositions</a>;</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#ad8d8dd15417c5dec2f6e63ca316268ae">  302</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#ad8d8dd15417c5dec2f6e63ca316268ae">d_imageAtomPositions</a>;</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a13ef0f0ec4ac277f48e58e1727354d1d">  303</a></span>    std::vector&lt;int&gt;                 <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a13ef0f0ec4ac277f48e58e1727354d1d">d_imageIds</a>;</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#af10e6e70c694c568d134b544db077beb">  304</a></span>    std::vector&lt;double&gt;              <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#af10e6e70c694c568d134b544db077beb">d_nearestAtomDistances</a>;</div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a2b18b24ae519a7428280fe7eb21aaa12">  305</a></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a2b18b24ae519a7428280fe7eb21aaa12">d_domainBoundingVectors</a>;</div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a9feefd6d3da3f8af09485fad39f24af3">  306</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>               <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a9feefd6d3da3f8af09485fad39f24af3">d_max_refinement_steps</a> = 40;</div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment"></span> </div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span><span class="comment">    /// FEOrder to be used for checking parallel consistency of periodic+hanging</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span><span class="comment">    /// node constraints</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a46a63ae6926ead6c1705e070fae8d2d3">  310</a></span><span class="comment"></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a46a63ae6926ead6c1705e070fae8d2d3">d_FEOrder</a>;</div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span> </div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a43aa4bd97498497a974f27a63c24ea10">  312</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a43aa4bd97498497a974f27a63c24ea10">d_dftParams</a>;</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span> </div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span>    <span class="comment">// parallel objects</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#ad0a4176cce3cd85089b0ec956ced8a6a">  317</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#ad0a4176cce3cd85089b0ec956ced8a6a">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#ac7a0f860d42e7828312e2511785deb69">  318</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#ac7a0f860d42e7828312e2511785deb69">mpi_communicator</a>;</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a1954e08d84b8b81a0b18c64ec6fbe319">  319</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a1954e08d84b8b81a0b18c64ec6fbe319">interpoolcomm</a>;</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a7bc5ece7beae224ae659dc10a9b033ea">  320</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a7bc5ece7beae224ae659dc10a9b033ea">interBandGroupComm</a>;</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a58a4dc9645a643fc91f99882e12e9692">  321</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a58a4dc9645a643fc91f99882e12e9692">this_mpi_process</a>;</div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#abe2ac751c2ed525e55e34fce1d071f3b">  322</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#abe2ac751c2ed525e55e34fce1d071f3b">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#a72776d0b60f11e1bf59380c58f13899a">  323</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#a72776d0b60f11e1bf59380c58f13899a">pcout</a>;</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span> </div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span>    <span class="comment">// compute-time logger</span></div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span>    <span class="comment">//</span></div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno"><a class="line" href="classdftfe_1_1triangulation_manager.html#aa90dac50d71790340cf4c329d247167a">  328</a></span>    dealii::TimerOutput <a class="code hl_variable" href="classdftfe_1_1triangulation_manager.html#aa90dac50d71790340cf4c329d247167a">computing_timer</a>;</div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span>  };</div>
+</div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span> </div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html">dftfe::triangulationManager</a></div><div class="ttdoc">This class generates and stores adaptive finite element meshes for the real-space dft problem.</div><div class="ttdef"><b>Definition</b> triangulationManager.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a00b82059f0d591e5a7cbf4bf949f229c"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a00b82059f0d591e5a7cbf4bf949f229c">dftfe::triangulationManager::loadTriangulationsSolutionVectors</a></div><div class="ttdeci">void loadTriangulationsSolutionVectors(std::string path, const unsigned int feOrder, const unsigned int nComponents, std::vector&lt; distributedCPUVec&lt; double &gt; * &gt; &amp;solutionVectors)</div><div class="ttdoc">de-serialize the triangulations and the associated solution vectors</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a0e8b0eff1f03b6da4e2bd43fdf97744f"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a0e8b0eff1f03b6da4e2bd43fdf97744f">dftfe::triangulationManager::getParallelMeshMoved</a></div><div class="ttdeci">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp; getParallelMeshMoved()</div><div class="ttdoc">returns reference to parallel moved triangulation</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a13ef0f0ec4ac277f48e58e1727354d1d"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a13ef0f0ec4ac277f48e58e1727354d1d">dftfe::triangulationManager::d_imageIds</a></div><div class="ttdeci">std::vector&lt; int &gt; d_imageIds</div><div class="ttdef"><b>Definition</b> triangulationManager.h:303</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a15ae414eb53bdbc0c6299cd93a2d50d6"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a15ae414eb53bdbc0c6299cd93a2d50d6">dftfe::triangulationManager::d_parallelTriaCurrentRefinement</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; bool &gt; &gt; d_parallelTriaCurrentRefinement</div><div class="ttdef"><b>Definition</b> triangulationManager.h:297</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a17674b06487db0d720498947732c0f18"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a17674b06487db0d720498947732c0f18">dftfe::triangulationManager::triangulationManager</a></div><div class="ttdeci">triangulationManager(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;interpoolcomm, const MPI_Comm &amp;interBandGroupComm, const unsigned int FEOrder, const dftParameters &amp;dftParams)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a1954e08d84b8b81a0b18c64ec6fbe319"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a1954e08d84b8b81a0b18c64ec6fbe319">dftfe::triangulationManager::interpoolcomm</a></div><div class="ttdeci">const MPI_Comm interpoolcomm</div><div class="ttdef"><b>Definition</b> triangulationManager.h:319</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a2b18b24ae519a7428280fe7eb21aaa12"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a2b18b24ae519a7428280fe7eb21aaa12">dftfe::triangulationManager::d_domainBoundingVectors</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_domainBoundingVectors</div><div class="ttdef"><b>Definition</b> triangulationManager.h:305</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a2d1473eae700b826bdbb23fe0cf57924"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a2d1473eae700b826bdbb23fe0cf57924">dftfe::triangulationManager::d_atomPositions</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_atomPositions</div><div class="ttdef"><b>Definition</b> triangulationManager.h:301</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a35ab10e7f2b9c99ed596ede370916b16"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a35ab10e7f2b9c99ed596ede370916b16">dftfe::triangulationManager::generateCoarseMeshesForRestart</a></div><div class="ttdeci">void generateCoarseMeshesForRestart(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imageAtomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;nearestAtomDistances, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, const bool generateSerialTria)</div><div class="ttdoc">generates the coarse meshes for restart.</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a40210727e959e453c3f51950816a4a27"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a40210727e959e453c3f51950816a4a27">dftfe::triangulationManager::saveTriangulationsSolutionVectors</a></div><div class="ttdeci">void saveTriangulationsSolutionVectors(std::string path, const unsigned int feOrder, const unsigned int nComponents, const std::vector&lt; const distributedCPUVec&lt; double &gt; * &gt; &amp;solutionVectors, const MPI_Comm &amp;interpoolComm, const MPI_Comm &amp;interBandGroupComm)</div><div class="ttdoc">serialize the triangulations and the associated solution vectors</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a43aa4bd97498497a974f27a63c24ea10"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a43aa4bd97498497a974f27a63c24ea10">dftfe::triangulationManager::d_dftParams</a></div><div class="ttdeci">const dftParameters &amp; d_dftParams</div><div class="ttdef"><b>Definition</b> triangulationManager.h:312</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a46a63ae6926ead6c1705e070fae8d2d3"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a46a63ae6926ead6c1705e070fae8d2d3">dftfe::triangulationManager::d_FEOrder</a></div><div class="ttdeci">const unsigned int d_FEOrder</div><div class="ttdef"><b>Definition</b> triangulationManager.h:310</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a48ab7214b9743b44274cafc2040d20ba"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a48ab7214b9743b44274cafc2040d20ba">dftfe::triangulationManager::refineSerialMesh</a></div><div class="ttdeci">void refineSerialMesh(const std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellRefineFlagMapLocal, const MPI_Comm &amp;mpi_comm, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;serialTriangulation, const dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, std::vector&lt; bool &gt; &amp;serialTriaCurrentRefinement)</div><div class="ttdoc">internal function which refines the serial mesh based on refinement flags from parallel mesh....</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a5390458da1af98472f7aaaf579fa25e8"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a5390458da1af98472f7aaaf579fa25e8">dftfe::triangulationManager::getParallelMeshUnmoved</a></div><div class="ttdeci">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp; getParallelMeshUnmoved()</div><div class="ttdoc">returns constant reference to parallel unmoved triangulation</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a5403284760785c6ce4c9ea9a92c7d296"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a5403284760785c6ce4c9ea9a92c7d296">dftfe::triangulationManager::saveSupportTriangulations</a></div><div class="ttdeci">void saveSupportTriangulations(std::string path)</div><div class="ttdoc">internal function to serialize support triangulations. No solution data is attached to them</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a565b8a3f11c4962037a7c40898785278"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a565b8a3f11c4962037a7c40898785278">dftfe::triangulationManager::checkPeriodicSurfaceRefinementConsistency</a></div><div class="ttdeci">bool checkPeriodicSurfaceRefinementConsistency(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation)</div><div class="ttdoc">check that triangulation has consistent refinement across periodic boundary including for ghost cells</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a58a4dc9645a643fc91f99882e12e9692"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a58a4dc9645a643fc91f99882e12e9692">dftfe::triangulationManager::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> triangulationManager.h:321</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a5e8b6aaf180aba7d8e3182786f676e7a"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a5e8b6aaf180aba7d8e3182786f676e7a">dftfe::triangulationManager::generateResetMeshes</a></div><div class="ttdeci">void generateResetMeshes(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, const bool generateSerialTria)</div><div class="ttdoc">generates reset meshes to the last mesh generated by auto mesh approach. This is used in Gaussian upd...</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a5f788b4faeea455b1d920b401c1bbad7"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a5f788b4faeea455b1d920b401c1bbad7">dftfe::triangulationManager::checkConstraintsConsistency</a></div><div class="ttdeci">bool checkConstraintsConsistency(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation)</div><div class="ttdoc">check that FEOrder=1 dofHandler using the triangulation has parallel consistent combined hanging node...</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a63613fb68f1bf29670d7c094cc117fde"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a63613fb68f1bf29670d7c094cc117fde">dftfe::triangulationManager::generateCoarseMesh</a></div><div class="ttdeci">void generateCoarseMesh(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation)</div><div class="ttdoc">internal function which generates a coarse mesh which is required for the load function call in resta...</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a662de7ec8d3fbe57cdb460133871d803"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a662de7ec8d3fbe57cdb460133871d803">dftfe::triangulationManager::consistentPeriodicBoundaryRefinement</a></div><div class="ttdeci">bool consistentPeriodicBoundaryRefinement(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, std::vector&lt; unsigned int &gt; &amp;locallyOwnedCellsRefineFlags, std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellRefineFlagMapLocal)</div><div class="ttdoc">internal function which sets refinement flags to have consistent refinement across periodic boundary</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a6b6fe245e9ffd6a9f5e278e7e2436805"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a6b6fe245e9ffd6a9f5e278e7e2436805">dftfe::triangulationManager::loadSupportTriangulations</a></div><div class="ttdeci">void loadSupportTriangulations(std::string path)</div><div class="ttdoc">internal function to de-serialize support triangulations. No solution data is read from them</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a6db96c0b47b43986e69ad03e5a067fd9"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a6db96c0b47b43986e69ad03e5a067fd9">dftfe::triangulationManager::generateAutomaticMeshApriori</a></div><div class="ttdeci">void generateAutomaticMeshApriori(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, const std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;eigenVectorsArrayIn, const unsigned int FEOrder)</div><div class="ttdoc">returns generates A-posteriori refined mesh</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a72776d0b60f11e1bf59380c58f13899a"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a72776d0b60f11e1bf59380c58f13899a">dftfe::triangulationManager::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> triangulationManager.h:323</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a7bc5ece7beae224ae659dc10a9b033ea"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a7bc5ece7beae224ae659dc10a9b033ea">dftfe::triangulationManager::interBandGroupComm</a></div><div class="ttdeci">const MPI_Comm interBandGroupComm</div><div class="ttdef"><b>Definition</b> triangulationManager.h:320</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a8141ec28ab876d9b78f0e53c6f929e98"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a8141ec28ab876d9b78f0e53c6f929e98">dftfe::triangulationManager::refinementAlgorithmA</a></div><div class="ttdeci">bool refinementAlgorithmA(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, std::vector&lt; unsigned int &gt; &amp;locallyOwnedCellsRefineFlags, std::map&lt; dealii::CellId, unsigned int &gt; &amp;cellIdToCellRefineFlagMapLocal, const bool smoothenCellsOnPeriodicBoundary=false, const double smootheningFactor=2.0)</div><div class="ttdoc">internal function which sets refinement flags based on a custom created algorithm</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a8d10e3842e326bd523d3d9401038ce32"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a8d10e3842e326bd523d3d9401038ce32">dftfe::triangulationManager::resetMesh</a></div><div class="ttdeci">void resetMesh(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulationA, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulationB)</div><div class="ttdoc">resets the vertices of meshB moved to vertices of meshA.</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a8e378e596831bf6e65f80e7c9a4e082a"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a8e378e596831bf6e65f80e7c9a4e082a">dftfe::triangulationManager::d_parallelTriangulationUnmoved</a></div><div class="ttdeci">dealii::parallel::distributed::Triangulation&lt; 3 &gt; d_parallelTriangulationUnmoved</div><div class="ttdef"><b>Definition</b> triangulationManager.h:291</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a961687232b06e134ea227a6150e5f63e"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a961687232b06e134ea227a6150e5f63e">dftfe::triangulationManager::d_serialTriaCurrentRefinement</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; bool &gt; &gt; d_serialTriaCurrentRefinement</div><div class="ttdef"><b>Definition</b> triangulationManager.h:298</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_a9feefd6d3da3f8af09485fad39f24af3"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#a9feefd6d3da3f8af09485fad39f24af3">dftfe::triangulationManager::d_max_refinement_steps</a></div><div class="ttdeci">const unsigned int d_max_refinement_steps</div><div class="ttdef"><b>Definition</b> triangulationManager.h:306</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_aa90dac50d71790340cf4c329d247167a"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#aa90dac50d71790340cf4c329d247167a">dftfe::triangulationManager::computing_timer</a></div><div class="ttdeci">dealii::TimerOutput computing_timer</div><div class="ttdef"><b>Definition</b> triangulationManager.h:328</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_ab38608e407114cee6e0367a7e72abaf0"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#ab38608e407114cee6e0367a7e72abaf0">dftfe::triangulationManager::d_serialTriangulationUnmoved</a></div><div class="ttdeci">dealii::parallel::distributed::Triangulation&lt; 3 &gt; d_serialTriangulationUnmoved</div><div class="ttdef"><b>Definition</b> triangulationManager.h:295</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_abe2ac751c2ed525e55e34fce1d071f3b"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#abe2ac751c2ed525e55e34fce1d071f3b">dftfe::triangulationManager::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> triangulationManager.h:322</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_ac7a0f860d42e7828312e2511785deb69"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#ac7a0f860d42e7828312e2511785deb69">dftfe::triangulationManager::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> triangulationManager.h:318</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_ad0a4176cce3cd85089b0ec956ced8a6a"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#ad0a4176cce3cd85089b0ec956ced8a6a">dftfe::triangulationManager::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> triangulationManager.h:317</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_ad8d8dd15417c5dec2f6e63ca316268ae"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#ad8d8dd15417c5dec2f6e63ca316268ae">dftfe::triangulationManager::d_imageAtomPositions</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_imageAtomPositions</div><div class="ttdef"><b>Definition</b> triangulationManager.h:302</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_ad9084fa7531268e66d8b14735e1dbd73"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#ad9084fa7531268e66d8b14735e1dbd73">dftfe::triangulationManager::getSerialMeshUnmoved</a></div><div class="ttdeci">dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp; getSerialMeshUnmoved()</div><div class="ttdoc">returns constant reference to serial unmoved triangulation</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_ae298d2a96256b8bd015c597049d33303"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#ae298d2a96256b8bd015c597049d33303">dftfe::triangulationManager::generateMesh</a></div><div class="ttdeci">void generateMesh(dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;parallelTriangulation, dealii::parallel::distributed::Triangulation&lt; 3 &gt; &amp;serialTriangulation, const bool generateSerialTria=false)</div><div class="ttdoc">internal function which generates a parallel and serial mesh using a adaptive refinement strategy.</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_ae604ea69dd2af486a4b0dfe81588e85e"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#ae604ea69dd2af486a4b0dfe81588e85e">dftfe::triangulationManager::generateSerialUnmovedAndParallelMovedUnmovedMesh</a></div><div class="ttdeci">void generateSerialUnmovedAndParallelMovedUnmovedMesh(const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imageAtomLocations, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;nearestAtomDistances, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, const bool generateSerialTria)</div><div class="ttdoc">generates parallel moved and unmoved meshes, and serial unmoved mesh.</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_aeeeb378e19dc801a35671951bbfb9a66"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#aeeeb378e19dc801a35671951bbfb9a66">dftfe::triangulationManager::~triangulationManager</a></div><div class="ttdeci">~triangulationManager()</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_af10e6e70c694c568d134b544db077beb"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#af10e6e70c694c568d134b544db077beb">dftfe::triangulationManager::d_nearestAtomDistances</a></div><div class="ttdeci">std::vector&lt; double &gt; d_nearestAtomDistances</div><div class="ttdef"><b>Definition</b> triangulationManager.h:304</div></div>
+<div class="ttc" id="aclassdftfe_1_1triangulation_manager_html_af848e84bbbbf907e2376833985ed0c6e"><div class="ttname"><a href="classdftfe_1_1triangulation_manager.html#af848e84bbbbf907e2376833985ed0c6e">dftfe::triangulationManager::d_parallelTriangulationMoved</a></div><div class="ttdeci">dealii::parallel::distributed::Triangulation&lt; 3 &gt; d_parallelTriangulationMoved</div><div class="ttdef"><b>Definition</b> triangulationManager.h:293</div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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+<div class="textblock"><code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
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+<tr class="memitem:namespacedftfe" id="r_namespacedftfe"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe.html">dftfe</a></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:namespacedftfe_1_1vector_tools" id="r_namespacedftfe_1_1vector_tools"><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1vector_tools.html">dftfe::vectorTools</a></td></tr>
+<tr class="memdesc:namespacedftfe_1_1vector_tools"><td class="mdescLeft">&#160;</td><td class="mdescRight">Contains generic utils functions related to custom partitioned flattened dealii vector. <br /></td></tr>
+<tr class="separator:"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memitem:a977b9d4c44854ce9555eaa4f57857c03" id="r_a977b9d4c44854ce9555eaa4f57857c03"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1vector_tools.html#a977b9d4c44854ce9555eaa4f57857c03">dftfe::vectorTools::createParallelConstraintMatrixFromSerial</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Triangulation&lt; 3, 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">serTria</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::DoFHandler&lt; 3 &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerPar</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::vector&lt; std::vector&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>, dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">periodicHangingConstraints</a>, dealii::AffineConstraints&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">double</a> &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">onlyHangingConstraints</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> verbosity, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> periodicX, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> periodicY, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">bool</a> periodicZ)</td></tr>
+<tr class="memdesc:a977b9d4c44854ce9555eaa4f57857c03"><td class="mdescLeft">&#160;</td><td class="mdescRight">Create constraint matrix using serial mesh. Temporary fix for a bug (Issue #7053) in deal.ii until it is resolved.  <br /></td></tr>
+<tr class="separator:a977b9d4c44854ce9555eaa4f57857c03"><td class="memSeparator" colspan="2">&#160;</td></tr>
+<tr class="memitem:a2ceeb70d960a91711970d88de99b0146" id="r_a2ceeb70d960a91711970d88de99b0146"><td class="memTemplParams" colspan="2">template&lt;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">typename</a> T &gt; </td></tr>
+<tr class="memitem:a2ceeb70d960a91711970d88de99b0146"><td class="memTemplItemLeft" align="right" valign="top"><a class="el" href="classdftfe_1_1operator_d_f_t_class.html">void</a>&#160;</td><td class="memTemplItemRight" valign="bottom"><a class="el" href="namespacedftfe_1_1vector_tools.html#a2ceeb70d960a91711970d88de99b0146">dftfe::vectorTools::createDealiiVector</a> (<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> std::shared_ptr&lt; <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> dealii::Utilities::MPI::Partitioner &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>, <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="el" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>, <a class="el" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt; T &gt; &amp;<a class="el" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>)</td></tr>
+<tr class="memdesc:a2ceeb70d960a91711970d88de99b0146"><td class="mdescLeft">&#160;</td><td class="mdescRight">Creates a custom partitioned flattened dealii vector. stores multiple components asociated with a node sequentially.  <br /></td></tr>
+<tr class="separator:a2ceeb70d960a91711970d88de99b0146"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a4910f06c8ad4251d016ee8a6b31ce04b"><td class="mdescLeft">&#160;</td><td class="mdescRight">Creates a cell local index set map for flattened array.  <br /></td></tr>
+<tr class="separator:a4910f06c8ad4251d016ee8a6b31ce04b"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:ad8be7e32b2490c9d3211293ea4367b7c"><td class="mdescLeft">&#160;</td><td class="mdescRight">Copies a single field component from a flattenedArray parallel distributed vector containing multiple component fields to a single field parallel distributed vector.  <br /></td></tr>
+<tr class="separator:ad8be7e32b2490c9d3211293ea4367b7c"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="memdesc:a0920ffac60d8dc52a5d0854f5a9a410b"><td class="mdescLeft">&#160;</td><td class="mdescRight">Copies to a flattenedArray parallel distributed vector containing multiple component fields from a single field parallel distributed vector.  <br /></td></tr>
+<tr class="separator:a0920ffac60d8dc52a5d0854f5a9a410b"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<tr class="separator:aef36d37d346a77547ebbfdad6ff975c9"><td class="memSeparator" colspan="2">&#160;</td></tr>
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+<a href="vector_utilities_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span> </div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#ifndef vectorUtilities_h</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#define vectorUtilities_h</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span> </div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span><span class="preprocessor">#include &lt;<a class="code" href="operator_8h.html">operator.h</a>&gt;</span></div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span> </div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span> </div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   *  @brief Contains generic utils functions related to custom partitioned flattened dealii vector</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   *  @author Phani Motamarri, Sambit Das</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   */</span></div>
+<div class="foldopen" id="foldopen00033" data-start="{" data-end="}">
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html">   33</a></span>  <span class="keyword">namespace </span>vectorTools</div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  {<span class="comment"></span></div>
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno">   35</span><span class="comment">    /** @brief Create constraint matrix using serial mesh.</span></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span><span class="comment">     *  Temporary fix for a bug (Issue #7053) in deal.ii until it is resolved.</span></div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">     *  @param[in] serial Triangulation which must be exactly same as the</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * parallel triangulation associated with dofHandlerPar</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     *  @param[in] parallel DofHandler</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     *  @param[out] periodic hanging constraints.</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     *  @param[out] only hanging constraints</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno">   44</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#a977b9d4c44854ce9555eaa4f57857c03">   45</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#a977b9d4c44854ce9555eaa4f57857c03">createParallelConstraintMatrixFromSerial</a>(</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>      <span class="keyword">const</span> dealii::Triangulation&lt;3, 3&gt; &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">serTria</a>,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dofHandlerPar</a>,</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">domainBoundingVectors</a>,</div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span>      dealii::AffineConstraints&lt;double&gt; &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">periodicHangingConstraints</a>,</div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span>      dealii::AffineConstraints&lt;double&gt; &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHangingConstraints</a>,</div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span>      <span class="keyword">const</span> <span class="keywordtype">int</span>                               verbosity,</div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                              periodicX,</div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                              periodicY,</div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span>                              periodicZ);</div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span> </div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment"></span> </div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">    /** @brief Creates a custom partitioned flattened dealii vector.</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     *  stores multiple components asociated with a node sequentially.</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     *  @param partitioner associated with single component vector</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     *  @param blockSize number of components associated with each node</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     *  @return flattenedArray custom partitioned dealii vector</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno">   67</span>    <span class="keyword">template</span> &lt;<span class="keyword">typename</span> T&gt;</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#a2ceeb70d960a91711970d88de99b0146">   69</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#a2ceeb70d960a91711970d88de99b0146">createDealiiVector</a>(</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <span class="keyword">const</span> std::shared_ptr&lt;const dealii::Utilities::MPI::Partitioner&gt;</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>        &amp;                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;T&gt;</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>);</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span> </div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span> </div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span><span class="comment"></span> </div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment">    /** @brief Creates a cell local index set map for flattened array</span></div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     *  @param partitioner associated with the flattened array</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     *  @param matrix_free_data object pointer associated with the matrix free data structure</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     *  @param blockSize number of components associated with each node</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     *  @return flattenedArrayMacroCellLocalProcIndexId macrocell&#39;s subcell local proc index map</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     *  @return flattenedArrayCellLocalProcIndexId cell local proc index map</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#a4910f06c8ad4251d016ee8a6b31ce04b">   87</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#a4910f06c8ad4251d016ee8a6b31ce04b">computeCellLocalIndexSetMap</a>(</div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P&lt;dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span>        &amp;                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>,</div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrix_free_data,</div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mfDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno">   94</span>      std::vector&lt;std::vector&lt;dealii::types::global_dof_index&gt;&gt;</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArrayMacroCellLocalProcIndexId</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      std::vector&lt;std::vector&lt;dealii::types::global_dof_index&gt;&gt;</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArrayCellLocalProcIndexId</a>);</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span> </div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span><span class="comment"></span> </div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span><span class="comment">    /** @brief Creates a cell local index set map for flattened array</span></div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span><span class="comment">     *  @param partitioner associated with the flattened array</span></div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span><span class="comment">     *  @param matrix_free_data object pointer associated with the matrix free data structure</span></div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span><span class="comment">     *  @param blockSize number of components associated with each node</span></div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">     *  @return flattenedArrayMacroCellLocalProcIndexId macrocell&#39;s subcell local proc index map</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     *  @return flattenedArrayCellLocalProcIndexId cell local proc index map</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#a2940dd81fe18f9b90a9778bb52d792a6">  110</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#a4910f06c8ad4251d016ee8a6b31ce04b">computeCellLocalIndexSetMap</a>(</div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P&lt;dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span>        &amp;                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>,</div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrix_free_data,</div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mfDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span>      std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span>        &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArrayMacroCellLocalProcIndexId</a>,</div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span>      std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">normalCellIdToMacroCellIdMap</a>,</div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span>      std::vector&lt;unsigned int&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">macroCellIdToNormalCellIdMap</a>,</div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>      std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno">  122</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArrayCellLocalProcIndexId</a>);</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span><span class="comment"></span> </div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span><span class="comment">    /** @brief Creates a cell local index set map for flattened array</span></div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span><span class="comment">     *  @param partitioner associated with the flattened array</span></div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span><span class="comment">     *  @param matrix_free_data object pointer associated with the matrix free data structure</span></div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span><span class="comment">     *  @param blockSize number of components associated with each node</span></div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span><span class="comment">     *  @return flattenedArrayMacroCellLocalProcIndexId macrocell&#39;s subcell local proc index map</span></div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span><span class="comment">     *  @return flattenedArrayCellLocalProcIndexId cell local proc index map</span></div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#a2ddde54e6720c5a521c7c8ab57a0dfb1">  134</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#a4910f06c8ad4251d016ee8a6b31ce04b">computeCellLocalIndexSetMap</a>(</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>        <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">utils::mpi::MPIPatternP2P&lt;dftfe::utils::MemorySpace::HOST&gt;</a>&gt;</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>        &amp;                                  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">partitioner</a>,</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrix_free_data,</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mfDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">blockSize</a>,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArrayCellLocalProcIndexId</a>);</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span> </div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span> </div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span><span class="preprocessor">#ifdef USE_COMPLEX</span><span class="comment"></span></div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span><span class="comment">    /** @brief Copies a single field component from a flattenedArray STL</span></div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span><span class="comment">     * vector containing multiple component fields to a 2-component field (real</span></div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span><span class="comment">     * and complex) parallel distributed vector.</span></div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span><span class="comment">     *  @param[in] flattenedArray flattened STL vector with multiple component</span></div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="comment">     * fields</span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">     *  @param[in] totalNumberComponents total number of component fiels in</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     * flattenedArray</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">     *  @param[in] componentIndexRange desired range field components</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">     *  [componentIndexRange.first,componentIndexRange.second)</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">     *  @param[in] localProcDofIndicesReal local dof indices in the current</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">     * processor which correspond to component-1 of 2-component parallel</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">     * distributed array</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment">     *  @param[in] localProcDofIndicesImag local dof indices in the current</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">     * processor which correspond to component-2 of 2-component parallel</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">     * distributed array</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">     *  @param[out] componentVectors vector of two component field parallel</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">     * distributed vectors with the values corresponding to fields of</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">     * componentIndexRange of flattenedArray. componentVectors is expected to be</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     * of the size componentIndexRange.second-componentIndexRange.first.</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     * Further, each entry of componentVectors is assumed to be already</span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span><span class="comment">     * initialized with the 2-component version of the same single component</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span><span class="comment">     * partitioner used in the creation of the flattenedArray partitioner.</span></div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#ae9e994d96e1fbae2e10b12c1b77ed399">copyFlattenedSTLVecToSingleCompVec</a>(</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>      <span class="keyword">const</span> std::complex&lt;double&gt; *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>,</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localVectorSize</a>,</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentIndexRange</a>,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>      <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localProcDofIndicesReal</a>,</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>      <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>        &amp;                                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localProcDofIndicesImag</a>,</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>      std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentVectors</a>);</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span> </div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#ae9e994d96e1fbae2e10b12c1b77ed399">copyFlattenedSTLVecToSingleCompVec</a>(</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>      <span class="keyword">const</span> std::complex&lt;double&gt; *                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localVectorSize</a>,</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentIndexRange</a>,</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span> </div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>      std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentVectors</a>);</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span> </div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span><span class="preprocessor">#else</span><span class="comment"></span></div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span><span class="comment">    /** @brief Copies a single field component from a flattenedArray STL</span></div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span><span class="comment">     * vector containing multiple component fields to a single field parallel</span></div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span><span class="comment">     * distributed vector.</span></div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span><span class="comment">     *  @param[in] flattenedArray flattened STL vector with multiple component</span></div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span><span class="comment">     * fields</span></div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span><span class="comment">     *  @param[in] totalNumberComponents total number of component fiels in</span></div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span><span class="comment">     * flattenedArray</span></div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span><span class="comment">     *  @param[in] componentIndexRange desired range field components</span></div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span><span class="comment">     *  [componentIndexRange.first,componentIndexRange.second)</span></div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span><span class="comment">     *  @param[out] componentVectors vector of parallel distributed vectors with</span></div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span><span class="comment">     * fields corresponding to componentIndexRange. componentVectors is expected</span></div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span><span class="comment">     * to be of the size componentIndexRange.second-componentIndexRange.first.</span></div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="comment">     * Further, each entry of componentVectors is assumed to be already</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment">     * initialized with the same single component partitioner used in the</span></div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">     * creation of the flattenedArray partitioner.</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#ae9e994d96e1fbae2e10b12c1b77ed399">  210</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#ae9e994d96e1fbae2e10b12c1b77ed399">copyFlattenedSTLVecToSingleCompVec</a>(</div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>      <span class="keyword">const</span> <span class="keywordtype">double</span> *                              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>,</div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno">  212</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localVectorSize</a>,</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentIndexRange</a>,</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>      std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentVectors</a>);</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span> </div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span> </div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span><span class="preprocessor">#ifdef USE_COMPLEX</span><span class="comment"></span></div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span><span class="comment">    /** @brief Copies a single field component from a flattenedArray parallel distributed</span></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span><span class="comment">     * vector containing multiple component fields to a 2-component field (real</span></div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span><span class="comment">     * and complex) parallel distributed vector.</span></div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span><span class="comment">     *  @param[in] flattenedArray flattened parallel distributed vector with</span></div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span><span class="comment">     * multiple component fields</span></div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span><span class="comment">     *  @param[in] totalNumberComponents total number of component fiels in</span></div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span><span class="comment">     * flattenedArray</span></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span><span class="comment">     *  @param[in] componentIndexRange desired range field components</span></div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span><span class="comment">     *  [componentIndexRange.first,componentIndexRange.second)</span></div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span><span class="comment">     *  @param[in] localProcDofIndicesReal local dof indices in the current</span></div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span><span class="comment">     * processor which correspond to component-1 of 2-component parallel</span></div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span><span class="comment">     * distributed array</span></div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span><span class="comment">     *  @param[in] localProcDofIndicesImag local dof indices in the current</span></div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span><span class="comment">     * processor which correspond to component-2 of 2-component parallel</span></div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment">     * distributed array</span></div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">     *  @param[out] componentVectors vector of two component field parallel</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment">     * distributed vectors with the values corresponding to fields of</span></div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno">  238</span><span class="comment">     * componentIndexRange of flattenedArray. componentVectors is expected to be</span></div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment">     * of the size componentIndexRange.second-componentIndexRange.first.</span></div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">     * Further, each entry of componentVectors is assumed to be already</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment">     * initialized with the 2-component version of the same single component</span></div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno">  242</span><span class="comment">     * partitioner used in the creation of the flattenedArray partitioner.</span></div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment">     *  @param[in] isFlattenedDealiiGhostValuesUpdated default is false. Use</span></div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">     * true for optimization if update ghost values has already been called in</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">     * the flattened dealii vec.</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno">  247</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#ad8be7e32b2490c9d3211293ea4367b7c">copyFlattenedDealiiVecToSingleCompVec</a>(</div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span>      <span class="keyword">const</span> <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;std::complex&lt;double&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>,</div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                             <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentIndexRange</a>,</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno">  252</span>      <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localProcDofIndicesReal</a>,</div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span>      <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span>        &amp;                                     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localProcDofIndicesImag</a>,</div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span>      std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentVectors</a>,</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno">  257</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isFlattenedDealiiGhostValuesUpdated</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span> </div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="preprocessor">#else</span><span class="comment"></span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">    /** @brief Copies a single field component from a flattenedArray parallel distributed</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment">     * vector containing multiple component fields to a single field parallel</span></div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span><span class="comment">     * distributed vector.</span></div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno">  263</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment">     *  @param[in] flattenedArray flattened parallel distributed vector with</span></div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">     * multiple component fields</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment">     *  @param[in] totalNumberComponents total number of component fiels in</span></div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno">  267</span><span class="comment">     * flattenedArray</span></div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment">     *  @param[in] componentIndexRange desired range field components</span></div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">     *  [componentIndexRange.first,componentIndexRange.second)</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment">     *  @param[out] componentVectors vector of parallel distributed vectors with</span></div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno">  271</span><span class="comment">     * fields corresponding to componentIndexRange. componentVectors is expected</span></div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment">     * to be of the size componentIndexRange.second-componentIndexRange.first.</span></div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">     * Further, each entry of componentVectors is assumed to be already</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment">     * initialized with the same single component partitioner used in the</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">     * creation of the flattenedArray partitioner.</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment">     *  @param[in] isFlattenedDealiiGhostValuesUpdated default is false. Use</span></div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno">  277</span><span class="comment">     * true for optimization if update ghost values has already been called in</span></div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment">     * the flattened dealii vec.</span></div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#ad8be7e32b2490c9d3211293ea4367b7c">  281</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#ad8be7e32b2490c9d3211293ea4367b7c">copyFlattenedDealiiVecToSingleCompVec</a>(</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span>      <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>,</div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentIndexRange</a>,</div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno">  285</span>      std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentVectors</a>,</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isFlattenedDealiiGhostValuesUpdated</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span> </div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span> </div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="preprocessor">#ifdef USE_COMPLEX</span><span class="comment"></span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">    /** @brief Copies to a flattenedArray parallel distributed</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">     * vector containing multiple component fields from a 2-component field</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span><span class="comment">     * (real and complex) parallel distributed vector.</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno">  294</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment">     *  @param[out] flattenedArray flattened parallel distributed vector with</span></div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment">     * multiple component fields</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span><span class="comment">     *  @param[in] totalNumberComponents total number of component fiels in</span></div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span><span class="comment">     * flattenedArray</span></div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span><span class="comment">     *  @param[in] componentIndexRange desired range field components</span></div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span><span class="comment">     *  [componentIndexRange.first,componentIndexRange.second)</span></div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno">  301</span><span class="comment">     *  @param[in] localProcDofIndicesReal local dof indices in the current</span></div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span><span class="comment">     * processor which correspond to component-1 of 2-component parallel</span></div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span><span class="comment">     * distributed array</span></div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="comment">     *  @param[in] localProcDofIndicesImag local dof indices in the current</span></div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment">     * processor which correspond to component-2 of 2-component parallel</span></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno">  306</span><span class="comment">     * distributed array</span></div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment">     *  @param[in] componentVectors vector of two component field parallel</span></div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span><span class="comment">     * distributed vectors with the values corresponding to fields of</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno">  309</span><span class="comment">     * componentIndexRange of flattenedArray. componentVectors is expected to be</span></div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment">     * of the size componentIndexRange.second-componentIndexRange.first.</span></div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment">     * Further, each entry of componentVectors is assumed to be already</span></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno">  312</span><span class="comment">     * initialized with the 2-component version of the same single component</span></div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment">     * partitioner used in the creation of the flattenedArray partitioner.</span></div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno">  315</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#a0920ffac60d8dc52a5d0854f5a9a410b">copySingleCompVecToFlattenedDealiiVec</a>(</div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span>      <a class="code hl_typedef" href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">distributedCPUVec</a>&lt;std::complex&lt;double&gt;&gt; &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>,</div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno">  318</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentIndexRange</a>,</div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span>      <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localProcDofIndicesReal</a>,</div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno">  322</span>      <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span>        &amp;                                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localProcDofIndicesImag</a>,</div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span>      <span class="keyword">const</span> std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentVectors</a>);</div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span> </div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span><span class="preprocessor">#else</span><span class="comment"></span></div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno">  327</span><span class="comment">    /** @brief Copies to a flattenedArray parallel distributed</span></div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span><span class="comment">     * vector containing multiple component fields from a single field parallel</span></div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment">     * distributed vector.</span></div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno">  331</span><span class="comment">     *  @param[out] flattenedArray flattened parallel distributed vector with</span></div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment">     * multiple component fields</span></div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment">     *  @param[in] totalNumberComponents total number of component fiels in</span></div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment">     * flattenedArray</span></div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno">  335</span><span class="comment">     *  @param[in] componentIndexRange desired range field components</span></div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment">     *  [componentIndexRange.first,componentIndexRange.second)</span></div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">     *  @param[in] componentVectors vector of parallel distributed vectors with</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment">     * fields corresponding to componentIndexRange. componentVectors is expected</span></div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno">  339</span><span class="comment">     * to be of the size componentIndexRange.second-componentIndexRange.first.</span></div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="comment">     * Further, each entry of componentVectors is assumed to be already</span></div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span><span class="comment">     * initialized with the same single component partitioner used in the</span></div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span><span class="comment">     * creation of the flattenedArray partitioner.</span></div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno">  343</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#a0920ffac60d8dc52a5d0854f5a9a410b">  345</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#a0920ffac60d8dc52a5d0854f5a9a410b">copySingleCompVecToFlattenedDealiiVec</a>(</div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno">  346</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a> &amp;                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>,</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentIndexRange</a>,</div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno">  349</span>      <span class="keyword">const</span> std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentVectors</a>);</div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span> </div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span> </div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span><span class="preprocessor">#ifdef USE_COMPLEX</span><span class="comment"></span></div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno">  354</span><span class="comment">    /** @brief Copies to a flattenedArray stl</span></div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span><span class="comment">     * vector containing multiple component fields from a 2-component field</span></div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span><span class="comment">     * (real and complex) parallel distributed vector.</span></div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span><span class="comment">     *  @param[out] flattenedArray flattened stl vector with multiple component</span></div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span><span class="comment">     * fields</span></div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno">  360</span><span class="comment">     *  @param[in] totalNumberComponents total number of component fiels in</span></div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span><span class="comment">     * flattenedArray</span></div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span><span class="comment">     *  @param[in] componentIndexRange desired range field components</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span><span class="comment">     *  [componentIndexRange.first,componentIndexRange.second)</span></div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno">  364</span><span class="comment">     *  @param[in] localProcDofIndicesReal local dof indices in the current</span></div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span><span class="comment">     * processor which correspond to component-1 of 2-component parallel</span></div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno">  366</span><span class="comment">     * distributed array</span></div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span><span class="comment">     *  @param[in] localProcDofIndicesImag local dof indices in the current</span></div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno">  368</span><span class="comment">     * processor which correspond to component-2 of 2-component parallel</span></div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno">  369</span><span class="comment">     * distributed array</span></div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno">  370</span><span class="comment">     *  @param[in] componentVectors vector of two component field parallel</span></div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno">  371</span><span class="comment">     * distributed vectors with the values corresponding to fields of</span></div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno">  372</span><span class="comment">     * componentIndexRange of flattenedArray. componentVectors is expected to be</span></div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno">  373</span><span class="comment">     * of the size componentIndexRange.second-componentIndexRange.first.</span></div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span><span class="comment">     * Further, each entry of componentVectors is assumed to be already</span></div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span><span class="comment">     * initialized with the 2-component version of the same single component</span></div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span><span class="comment">     * partitioner used in the creation of the flattenedArray partitioner.</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00378" name="l00378"></a><span class="lineno">  378</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00379" name="l00379"></a><span class="lineno">  379</span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#ab5808aada14eb28ffc011775be52e072">copySingleCompVecToFlattenedSTLVec</a>(</div>
+<div class="line"><a id="l00380" name="l00380"></a><span class="lineno">  380</span>      std::vector&lt;std::complex&lt;double&gt;&gt; &amp;         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>,</div>
+<div class="line"><a id="l00381" name="l00381"></a><span class="lineno">  381</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00382" name="l00382"></a><span class="lineno">  382</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentIndexRange</a>,</div>
+<div class="line"><a id="l00383" name="l00383"></a><span class="lineno">  383</span>      <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00384" name="l00384"></a><span class="lineno">  384</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localProcDofIndicesReal</a>,</div>
+<div class="line"><a id="l00385" name="l00385"></a><span class="lineno">  385</span>      <span class="keyword">const</span> std::vector&lt;dealii::types::global_dof_index&gt;</div>
+<div class="line"><a id="l00386" name="l00386"></a><span class="lineno">  386</span>        &amp;                                           <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localProcDofIndicesImag</a>,</div>
+<div class="line"><a id="l00387" name="l00387"></a><span class="lineno">  387</span>      <span class="keyword">const</span> std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentVectors</a>);</div>
+<div class="line"><a id="l00388" name="l00388"></a><span class="lineno">  388</span> </div>
+<div class="line"><a id="l00389" name="l00389"></a><span class="lineno">  389</span><span class="preprocessor">#else</span><span class="comment"></span></div>
+<div class="line"><a id="l00390" name="l00390"></a><span class="lineno">  390</span><span class="comment">    /** @brief Copies to a flattenedArray stl</span></div>
+<div class="line"><a id="l00391" name="l00391"></a><span class="lineno">  391</span><span class="comment">     * vector containing multiple component fields from a single field parallel</span></div>
+<div class="line"><a id="l00392" name="l00392"></a><span class="lineno">  392</span><span class="comment">     * distributed vector.</span></div>
+<div class="line"><a id="l00393" name="l00393"></a><span class="lineno">  393</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00394" name="l00394"></a><span class="lineno">  394</span><span class="comment">     *  @param[out] flattenedArray flattened stl vector with multiple component</span></div>
+<div class="line"><a id="l00395" name="l00395"></a><span class="lineno">  395</span><span class="comment">     * fields</span></div>
+<div class="line"><a id="l00396" name="l00396"></a><span class="lineno">  396</span><span class="comment">     *  @param[in] totalNumberComponents total number of component fiels in</span></div>
+<div class="line"><a id="l00397" name="l00397"></a><span class="lineno">  397</span><span class="comment">     * flattenedArray</span></div>
+<div class="line"><a id="l00398" name="l00398"></a><span class="lineno">  398</span><span class="comment">     *  @param[in] componentIndexRange desired range field components</span></div>
+<div class="line"><a id="l00399" name="l00399"></a><span class="lineno">  399</span><span class="comment">     *  [componentIndexRange.first,componentIndexRange.second)</span></div>
+<div class="line"><a id="l00400" name="l00400"></a><span class="lineno">  400</span><span class="comment">     *  @param[in] componentVectors vector of parallel distributed vectors with</span></div>
+<div class="line"><a id="l00401" name="l00401"></a><span class="lineno">  401</span><span class="comment">     * fields corresponding to componentIndexRange. componentVectors is expected</span></div>
+<div class="line"><a id="l00402" name="l00402"></a><span class="lineno">  402</span><span class="comment">     * to be of the size componentIndexRange.second-componentIndexRange.first.</span></div>
+<div class="line"><a id="l00403" name="l00403"></a><span class="lineno">  403</span><span class="comment">     * Further, each entry of componentVectors is assumed to be already</span></div>
+<div class="line"><a id="l00404" name="l00404"></a><span class="lineno">  404</span><span class="comment">     * initialized with the same single component partitioner used in the</span></div>
+<div class="line"><a id="l00405" name="l00405"></a><span class="lineno">  405</span><span class="comment">     * creation of the flattenedArray partitioner.</span></div>
+<div class="line"><a id="l00406" name="l00406"></a><span class="lineno">  406</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00407" name="l00407"></a><span class="lineno">  407</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00408" name="l00408"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#ab5808aada14eb28ffc011775be52e072">  408</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#ab5808aada14eb28ffc011775be52e072">copySingleCompVecToFlattenedSTLVec</a>(</div>
+<div class="line"><a id="l00409" name="l00409"></a><span class="lineno">  409</span>      std::vector&lt;double&gt; &amp;                         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">flattenedArray</a>,</div>
+<div class="line"><a id="l00410" name="l00410"></a><span class="lineno">  410</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                            <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">totalNumberComponents</a>,</div>
+<div class="line"><a id="l00411" name="l00411"></a><span class="lineno">  411</span>      <span class="keyword">const</span> std::pair&lt;unsigned int, unsigned int&gt;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentIndexRange</a>,</div>
+<div class="line"><a id="l00412" name="l00412"></a><span class="lineno">  412</span>      <span class="keyword">const</span> std::vector&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">distributedCPUVec&lt;double&gt;</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">componentVectors</a>);</div>
+<div class="line"><a id="l00413" name="l00413"></a><span class="lineno">  413</span> </div>
+<div class="line"><a id="l00414" name="l00414"></a><span class="lineno">  414</span><span class="preprocessor">#endif</span></div>
+<div class="line"><a id="l00415" name="l00415"></a><span class="lineno">  415</span> </div>
+<div class="line"><a id="l00416" name="l00416"></a><span class="lineno">  416</span>    std::pair&lt;dealii::Point&lt;3&gt;, dealii::Point&lt;3&gt;&gt;</div>
+<div class="line"><a id="l00417" name="l00417"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#a94de11beb762513ccc8a67a135488399">  417</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#a94de11beb762513ccc8a67a135488399">createBoundingBoxTriaLocallyOwned</a>(<span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;dofHandler);</div>
+<div class="line"><a id="l00418" name="l00418"></a><span class="lineno">  418</span> </div>
+<div class="line"><a id="l00419" name="l00419"></a><span class="lineno">  419</span> </div>
+<div class="line"><a id="l00420" name="l00420"></a><span class="lineno">  420</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00421" name="l00421"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#aef36d37d346a77547ebbfdad6ff975c9">  421</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#aef36d37d346a77547ebbfdad6ff975c9">classifyInteriorSurfaceNodesInCell</a>(</div>
+<div class="line"><a id="l00422" name="l00422"></a><span class="lineno">  422</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;matrix_free_data,</div>
+<div class="line"><a id="l00423" name="l00423"></a><span class="lineno">  423</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mfDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00424" name="l00424"></a><span class="lineno">  424</span>      std::vector&lt;unsigned int&gt; &amp;          <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodesPerCellClassificationMap</a>);</div>
+<div class="line"><a id="l00425" name="l00425"></a><span class="lineno">  425</span> </div>
+<div class="line"><a id="l00426" name="l00426"></a><span class="lineno">  426</span> </div>
+<div class="line"><a id="l00427" name="l00427"></a><span class="lineno">  427</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00428" name="l00428"></a><span class="lineno"><a class="line" href="namespacedftfe_1_1vector_tools.html#abe2433fc07b81e4cdfb66067f9264647">  428</a></span>    <a class="code hl_function" href="namespacedftfe_1_1vector_tools.html#abe2433fc07b81e4cdfb66067f9264647">classifyInteriorSurfaceNodesInGlobalArray</a>(</div>
+<div class="line"><a id="l00429" name="l00429"></a><span class="lineno">  429</span>      <span class="keyword">const</span> dealii::MatrixFree&lt;3, double&gt; &amp;    matrix_free_data,</div>
+<div class="line"><a id="l00430" name="l00430"></a><span class="lineno">  430</span>      <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mfDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00431" name="l00431"></a><span class="lineno">  431</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>,</div>
+<div class="line"><a id="l00432" name="l00432"></a><span class="lineno">  432</span>      std::vector&lt;unsigned int&gt; &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">nodesPerCellClassificationMap</a>,</div>
+<div class="line"><a id="l00433" name="l00433"></a><span class="lineno">  433</span>      std::vector&lt;unsigned int&gt; &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">globalArrayClassificationMap</a>);</div>
+<div class="line"><a id="l00434" name="l00434"></a><span class="lineno">  434</span> </div>
+<div class="line"><a id="l00435" name="l00435"></a><span class="lineno">  435</span> </div>
+<div class="line"><a id="l00436" name="l00436"></a><span class="lineno">  436</span> </div>
+<div class="line"><a id="l00437" name="l00437"></a><span class="lineno">  437</span>  } <span class="comment">// namespace vectorTools</span></div>
+</div>
+<div class="line"><a id="l00438" name="l00438"></a><span class="lineno">  438</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00439" name="l00439"></a><span class="lineno">  439</span><span class="preprocessor">#endif</span></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p_html"><div class="ttname"><a href="classdftfe_1_1utils_1_1mpi_1_1_m_p_i_pattern_p2_p.html">dftfe::utils::mpi::MPIPatternP2P</a></div><div class="ttdoc">A class template to store the communication pattern (i.e., which entries/nodes to receive from which ...</div><div class="ttdef"><b>Definition</b> MPIPatternP2P.h:57</div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_a0920ffac60d8dc52a5d0854f5a9a410b"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#a0920ffac60d8dc52a5d0854f5a9a410b">dftfe::vectorTools::copySingleCompVecToFlattenedDealiiVec</a></div><div class="ttdeci">void copySingleCompVecToFlattenedDealiiVec(distributedCPUVec&lt; double &gt; &amp;flattenedArray, const unsigned int totalNumberComponents, const std::pair&lt; unsigned int, unsigned int &gt; componentIndexRange, const std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;componentVectors)</div><div class="ttdoc">Copies to a flattenedArray parallel distributed vector containing multiple component fields from a si...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_a2ceeb70d960a91711970d88de99b0146"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#a2ceeb70d960a91711970d88de99b0146">dftfe::vectorTools::createDealiiVector</a></div><div class="ttdeci">void createDealiiVector(const std::shared_ptr&lt; const dealii::Utilities::MPI::Partitioner &gt; &amp;partitioner, const unsigned int blockSize, distributedCPUVec&lt; T &gt; &amp;flattenedArray)</div><div class="ttdoc">Creates a custom partitioned flattened dealii vector. stores multiple components asociated with a nod...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_a4910f06c8ad4251d016ee8a6b31ce04b"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#a4910f06c8ad4251d016ee8a6b31ce04b">dftfe::vectorTools::computeCellLocalIndexSetMap</a></div><div class="ttdeci">void computeCellLocalIndexSetMap(const std::shared_ptr&lt; const utils::mpi::MPIPatternP2P&lt; dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;partitioner, const dealii::MatrixFree&lt; 3, double &gt; &amp;matrix_free_data, const unsigned int mfDofHandlerIndex, const unsigned int blockSize, std::vector&lt; std::vector&lt; dealii::types::global_dof_index &gt; &gt; &amp;flattenedArrayMacroCellLocalProcIndexId, std::vector&lt; std::vector&lt; dealii::types::global_dof_index &gt; &gt; &amp;flattenedArrayCellLocalProcIndexId)</div><div class="ttdoc">Creates a cell local index set map for flattened array.</div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_a94de11beb762513ccc8a67a135488399"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#a94de11beb762513ccc8a67a135488399">dftfe::vectorTools::createBoundingBoxTriaLocallyOwned</a></div><div class="ttdeci">std::pair&lt; dealii::Point&lt; 3 &gt;, dealii::Point&lt; 3 &gt; &gt; createBoundingBoxTriaLocallyOwned(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_a977b9d4c44854ce9555eaa4f57857c03"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#a977b9d4c44854ce9555eaa4f57857c03">dftfe::vectorTools::createParallelConstraintMatrixFromSerial</a></div><div class="ttdeci">void createParallelConstraintMatrixFromSerial(const dealii::Triangulation&lt; 3, 3 &gt; &amp;serTria, const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandlerPar, const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;domainBoundingVectors, dealii::AffineConstraints&lt; double &gt; &amp;periodicHangingConstraints, dealii::AffineConstraints&lt; double &gt; &amp;onlyHangingConstraints, const int verbosity, const bool periodicX, const bool periodicY, const bool periodicZ)</div><div class="ttdoc">Create constraint matrix using serial mesh. Temporary fix for a bug (Issue #7053) in deal....</div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_ab5808aada14eb28ffc011775be52e072"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#ab5808aada14eb28ffc011775be52e072">dftfe::vectorTools::copySingleCompVecToFlattenedSTLVec</a></div><div class="ttdeci">void copySingleCompVecToFlattenedSTLVec(std::vector&lt; double &gt; &amp;flattenedArray, const unsigned int totalNumberComponents, const std::pair&lt; unsigned int, unsigned int &gt; componentIndexRange, const std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;componentVectors)</div><div class="ttdoc">Copies to a flattenedArray stl vector containing multiple component fields from a single field parall...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_abe2433fc07b81e4cdfb66067f9264647"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#abe2433fc07b81e4cdfb66067f9264647">dftfe::vectorTools::classifyInteriorSurfaceNodesInGlobalArray</a></div><div class="ttdeci">void classifyInteriorSurfaceNodesInGlobalArray(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrix_free_data, const unsigned int mfDofHandlerIndex, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, std::vector&lt; unsigned int &gt; &amp;nodesPerCellClassificationMap, std::vector&lt; unsigned int &gt; &amp;globalArrayClassificationMap)</div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_ad8be7e32b2490c9d3211293ea4367b7c"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#ad8be7e32b2490c9d3211293ea4367b7c">dftfe::vectorTools::copyFlattenedDealiiVecToSingleCompVec</a></div><div class="ttdeci">void copyFlattenedDealiiVecToSingleCompVec(const distributedCPUVec&lt; double &gt; &amp;flattenedArray, const unsigned int totalNumberComponents, const std::pair&lt; unsigned int, unsigned int &gt; componentIndexRange, std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;componentVectors, const bool isFlattenedDealiiGhostValuesUpdated=false)</div><div class="ttdoc">Copies a single field component from a flattenedArray parallel distributed vector containing multiple...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_ae9e994d96e1fbae2e10b12c1b77ed399"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#ae9e994d96e1fbae2e10b12c1b77ed399">dftfe::vectorTools::copyFlattenedSTLVecToSingleCompVec</a></div><div class="ttdeci">void copyFlattenedSTLVecToSingleCompVec(const double *flattenedArray, const unsigned int totalNumberComponents, const unsigned int localVectorSize, const std::pair&lt; unsigned int, unsigned int &gt; componentIndexRange, std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp;componentVectors)</div><div class="ttdoc">Copies a single field component from a flattenedArray STL vector containing multiple component fields...</div></div>
+<div class="ttc" id="anamespacedftfe_1_1vector_tools_html_aef36d37d346a77547ebbfdad6ff975c9"><div class="ttname"><a href="namespacedftfe_1_1vector_tools.html#aef36d37d346a77547ebbfdad6ff975c9">dftfe::vectorTools::classifyInteriorSurfaceNodesInCell</a></div><div class="ttdeci">void classifyInteriorSurfaceNodesInCell(const dealii::MatrixFree&lt; 3, double &gt; &amp;matrix_free_data, const unsigned int mfDofHandlerIndex, std::vector&lt; unsigned int &gt; &amp;nodesPerCellClassificationMap)</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
+<div class="ttc" id="anamespacedftfe_html_a6eb5a6a7b90fcfe5728075ad0ac84961"><div class="ttname"><a href="namespacedftfe.html#a6eb5a6a7b90fcfe5728075ad0ac84961">dftfe::distributedCPUVec</a></div><div class="ttdeci">dealii::LinearAlgebra::distributed::Vector&lt; elem_type, dealii::MemorySpace::Host &gt; distributedCPUVec</div><div class="ttdef"><b>Definition</b> headers.h:97</div></div>
+<div class="ttc" id="aoperator_8h_html"><div class="ttname"><a href="operator_8h.html">operator.h</a></div></div>
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+   <div id="projectname">DFT-FE<span id="projectnumber">&#160;1.1.0-pre</span>
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+<div class="textblock"><code>#include &lt;<a class="el" href="headers_8h_source.html">headers.h</a>&gt;</code><br />
+<code>#include &quot;<a class="el" href="constraint_matrix_info_8h_source.html">constraintMatrixInfo.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="dft_parameters_8h_source.html">dftParameters.h</a>&quot;</code><br />
+<code>#include &quot;<a class="el" href="_f_e_basis_operations_8h_source.html">FEBasisOperations.h</a>&quot;</code><br />
+</div>
+<p><a href="vself_bins_manager_8h_source.html">Go to the source code of this file.</a></p>
+<table class="memberdecls">
+<tr class="heading"><td colspan="2"><h2 class="groupheader"><a id="nested-classes" name="nested-classes"></a>
+Classes</h2></td></tr>
+<tr class="memitem:"><td class="memItemLeft" align="right" valign="top">class &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager&lt; FEOrder, FEOrderElectro &gt;</a></td></tr>
+<tr class="memdesc:"><td class="mdescLeft">&#160;</td><td class="mdescRight">Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. template parameter FEOrderElectro is the finite element polynomial order.  <a href="classdftfe_1_1vself_bins_manager.html#details">More...</a><br /></td></tr>
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+<a href="vself_bins_manager_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno">    1</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00002" name="l00002"></a><span class="lineno">    2</span><span class="comment">//</span></div>
+<div class="line"><a id="l00003" name="l00003"></a><span class="lineno">    3</span><span class="comment">// Copyright (c) 2017-2022  The Regents of the University of Michigan and DFT-FE</span></div>
+<div class="line"><a id="l00004" name="l00004"></a><span class="lineno">    4</span><span class="comment">// authors.</span></div>
+<div class="line"><a id="l00005" name="l00005"></a><span class="lineno">    5</span><span class="comment">//</span></div>
+<div class="line"><a id="l00006" name="l00006"></a><span class="lineno">    6</span><span class="comment">// This file is part of the DFT-FE code.</span></div>
+<div class="line"><a id="l00007" name="l00007"></a><span class="lineno">    7</span><span class="comment">//</span></div>
+<div class="line"><a id="l00008" name="l00008"></a><span class="lineno">    8</span><span class="comment">// The DFT-FE code is free software; you can use it, redistribute</span></div>
+<div class="line"><a id="l00009" name="l00009"></a><span class="lineno">    9</span><span class="comment">// it, and/or modify it under the terms of the GNU Lesser General</span></div>
+<div class="line"><a id="l00010" name="l00010"></a><span class="lineno">   10</span><span class="comment">// Public License as published by the Free Software Foundation; either</span></div>
+<div class="line"><a id="l00011" name="l00011"></a><span class="lineno">   11</span><span class="comment">// version 2.1 of the License, or (at your option) any later version.</span></div>
+<div class="line"><a id="l00012" name="l00012"></a><span class="lineno">   12</span><span class="comment">// The full text of the license can be found in the file LICENSE at</span></div>
+<div class="line"><a id="l00013" name="l00013"></a><span class="lineno">   13</span><span class="comment">// the top level of the DFT-FE distribution.</span></div>
+<div class="line"><a id="l00014" name="l00014"></a><span class="lineno">   14</span><span class="comment">//</span></div>
+<div class="line"><a id="l00015" name="l00015"></a><span class="lineno">   15</span><span class="comment">// ---------------------------------------------------------------------</span></div>
+<div class="line"><a id="l00016" name="l00016"></a><span class="lineno">   16</span><span class="comment">//</span></div>
+<div class="line"><a id="l00017" name="l00017"></a><span class="lineno">   17</span> </div>
+<div class="line"><a id="l00018" name="l00018"></a><span class="lineno">   18</span><span class="preprocessor">#include &lt;<a class="code" href="headers_8h.html">headers.h</a>&gt;</span></div>
+<div class="line"><a id="l00019" name="l00019"></a><span class="lineno">   19</span><span class="preprocessor">#include &quot;<a class="code" href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a>&quot;</span></div>
+<div class="line"><a id="l00020" name="l00020"></a><span class="lineno">   20</span><span class="preprocessor">#include &quot;<a class="code" href="dft_parameters_8h.html">dftParameters.h</a>&quot;</span></div>
+<div class="line"><a id="l00021" name="l00021"></a><span class="lineno">   21</span><span class="preprocessor">#include &quot;<a class="code" href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a>&quot;</span></div>
+<div class="line"><a id="l00022" name="l00022"></a><span class="lineno">   22</span> </div>
+<div class="line"><a id="l00023" name="l00023"></a><span class="lineno">   23</span><span class="preprocessor">#ifndef vselfBinsManager_H_</span></div>
+<div class="line"><a id="l00024" name="l00024"></a><span class="lineno">   24</span><span class="preprocessor">#  define vselfBinsManager_H_</span></div>
+<div class="line"><a id="l00025" name="l00025"></a><span class="lineno">   25</span> </div>
+<div class="line"><a id="l00026" name="l00026"></a><span class="lineno">   26</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacedftfe.html">dftfe</a></div>
+<div class="line"><a id="l00027" name="l00027"></a><span class="lineno">   27</span>{<span class="comment"></span></div>
+<div class="line"><a id="l00028" name="l00028"></a><span class="lineno">   28</span><span class="comment">  /**</span></div>
+<div class="line"><a id="l00029" name="l00029"></a><span class="lineno">   29</span><span class="comment">   * @brief Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential.</span></div>
+<div class="line"><a id="l00030" name="l00030"></a><span class="lineno">   30</span><span class="comment">   * template parameter FEOrderElectro is the finite element polynomial order.</span></div>
+<div class="line"><a id="l00031" name="l00031"></a><span class="lineno">   31</span><span class="comment">   *</span></div>
+<div class="line"><a id="l00032" name="l00032"></a><span class="lineno">   32</span><span class="comment">   * @author Sambit Das, Phani Motamarri</span></div>
+<div class="line"><a id="l00033" name="l00033"></a><span class="lineno">   33</span><span class="comment">   */</span></div>
+<div class="line"><a id="l00034" name="l00034"></a><span class="lineno">   34</span>  <span class="keyword">template</span> &lt;<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrder, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> FEOrderElectro&gt;</div>
+<div class="foldopen" id="foldopen00035" data-start="{" data-end="};">
+<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html">   35</a></span>  <span class="keyword">class </span><a class="code hl_class" href="classdftfe_1_1vself_bins_manager.html">vselfBinsManager</a></div>
+<div class="line"><a id="l00036" name="l00036"></a><span class="lineno">   36</span>  {</div>
+<div class="line"><a id="l00037" name="l00037"></a><span class="lineno">   37</span>  <span class="keyword">public</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00038" name="l00038"></a><span class="lineno">   38</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00039" name="l00039"></a><span class="lineno">   39</span><span class="comment">     * @brief Constructor</span></div>
+<div class="line"><a id="l00040" name="l00040"></a><span class="lineno">   40</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00041" name="l00041"></a><span class="lineno">   41</span><span class="comment">     * @param mpi_comm_parent parent mpi communicator</span></div>
+<div class="line"><a id="l00042" name="l00042"></a><span class="lineno">   42</span><span class="comment">     * @param mpi_comm_domain domain decomposition mpi communicator</span></div>
+<div class="line"><a id="l00043" name="l00043"></a><span class="lineno">   43</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ac1d6f042d3dc7994a99ee3ef3bdfb7b9">   44</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#ac1d6f042d3dc7994a99ee3ef3bdfb7b9">vselfBinsManager</a>(<span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_parent</a>,</div>
+<div class="line"><a id="l00045" name="l00045"></a><span class="lineno">   45</span>                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_comm_domain</a>,</div>
+<div class="line"><a id="l00046" name="l00046"></a><span class="lineno">   46</span>                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a> &amp;     <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mpi_intercomm_kpts</a>,</div>
+<div class="line"><a id="l00047" name="l00047"></a><span class="lineno">   47</span>                     <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dftParams</a>);</div>
+<div class="line"><a id="l00048" name="l00048"></a><span class="lineno">   48</span> </div>
+<div class="line"><a id="l00049" name="l00049"></a><span class="lineno">   49</span><span class="comment"></span> </div>
+<div class="line"><a id="l00050" name="l00050"></a><span class="lineno">   50</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00051" name="l00051"></a><span class="lineno">   51</span><span class="comment">     * @brief Categorize atoms into bins based on self-potential ball radius</span></div>
+<div class="line"><a id="l00052" name="l00052"></a><span class="lineno">   52</span><span class="comment">     * around each atom such that no two atoms in each bin has overlapping</span></div>
+<div class="line"><a id="l00053" name="l00053"></a><span class="lineno">   53</span><span class="comment">     * balls.</span></div>
+<div class="line"><a id="l00054" name="l00054"></a><span class="lineno">   54</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00055" name="l00055"></a><span class="lineno">   55</span><span class="comment">     * @param[out] constraintsVector constraintsVector to which the vself bins</span></div>
+<div class="line"><a id="l00056" name="l00056"></a><span class="lineno">   56</span><span class="comment">     * solve constraint matrices will be pushed back</span></div>
+<div class="line"><a id="l00057" name="l00057"></a><span class="lineno">   57</span><span class="comment">     * @param[in] dofHandler DofHandler object</span></div>
+<div class="line"><a id="l00058" name="l00058"></a><span class="lineno">   58</span><span class="comment">     * @param[in] constraintMatrix dealii::AffineConstraints&lt;double&gt; which was</span></div>
+<div class="line"><a id="l00059" name="l00059"></a><span class="lineno">   59</span><span class="comment">     * used for the total electrostatics solve</span></div>
+<div class="line"><a id="l00060" name="l00060"></a><span class="lineno">   60</span><span class="comment">     * @param[in] atomLocations global atom locations and charge values data</span></div>
+<div class="line"><a id="l00061" name="l00061"></a><span class="lineno">   61</span><span class="comment">     * @param[in] imagePositions image atoms positions data</span></div>
+<div class="line"><a id="l00062" name="l00062"></a><span class="lineno">   62</span><span class="comment">     * @param[in] imageIds image atoms Ids data</span></div>
+<div class="line"><a id="l00063" name="l00063"></a><span class="lineno">   63</span><span class="comment">     * @param[in] imageCharges image atoms charge values data</span></div>
+<div class="line"><a id="l00064" name="l00064"></a><span class="lineno">   64</span><span class="comment">     * @param[in] radiusAtomBall self-potential ball radius</span></div>
+<div class="line"><a id="l00065" name="l00065"></a><span class="lineno">   65</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00066" name="l00066"></a><span class="lineno">   66</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a22bf860da00a54ad61404ec1d8cb1e8c">   67</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#a22bf860da00a54ad61404ec1d8cb1e8c">createAtomBins</a>(</div>
+<div class="line"><a id="l00068" name="l00068"></a><span class="lineno">   68</span>      std::vector&lt;<span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintsVector</a>,</div>
+<div class="line"><a id="l00069" name="l00069"></a><span class="lineno">   69</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHangingNodeConstraints</a>,</div>
+<div class="line"><a id="l00070" name="l00070"></a><span class="lineno">   70</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;            dofHandler,</div>
+<div class="line"><a id="l00071" name="l00071"></a><span class="lineno">   71</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>,</div>
+<div class="line"><a id="l00072" name="l00072"></a><span class="lineno">   72</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp; atomLocations,</div>
+<div class="line"><a id="l00073" name="l00073"></a><span class="lineno">   73</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imagePositions</a>,</div>
+<div class="line"><a id="l00074" name="l00074"></a><span class="lineno">   74</span>      <span class="keyword">const</span> std::vector&lt;int&gt; &amp;                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00075" name="l00075"></a><span class="lineno">   75</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageCharges</a>,</div>
+<div class="line"><a id="l00076" name="l00076"></a><span class="lineno">   76</span>      <span class="keyword">const</span> <span class="keywordtype">double</span>                             radiusAtomBall);</div>
+<div class="line"><a id="l00077" name="l00077"></a><span class="lineno">   77</span><span class="comment"></span> </div>
+<div class="line"><a id="l00078" name="l00078"></a><span class="lineno">   78</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00079" name="l00079"></a><span class="lineno">   79</span><span class="comment">     * @brief Categorize atoms into bins based on self-potential ball radius</span></div>
+<div class="line"><a id="l00080" name="l00080"></a><span class="lineno">   80</span><span class="comment">     * around each atom such that no two atoms in each bin has overlapping</span></div>
+<div class="line"><a id="l00081" name="l00081"></a><span class="lineno">   81</span><span class="comment">     * balls.</span></div>
+<div class="line"><a id="l00082" name="l00082"></a><span class="lineno">   82</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00083" name="l00083"></a><span class="lineno">   83</span><span class="comment">     * @param[out] constraintsVector constraintsVector to which the vself bins</span></div>
+<div class="line"><a id="l00084" name="l00084"></a><span class="lineno">   84</span><span class="comment">     * solve constraint matrices will be pushed back</span></div>
+<div class="line"><a id="l00085" name="l00085"></a><span class="lineno">   85</span><span class="comment">     * @param[in] dofHandler DofHandler object</span></div>
+<div class="line"><a id="l00086" name="l00086"></a><span class="lineno">   86</span><span class="comment">     * @param[in] constraintMatrix dealii::AffineConstraints&lt;double&gt; which was</span></div>
+<div class="line"><a id="l00087" name="l00087"></a><span class="lineno">   87</span><span class="comment">     * used for the total electrostatics solve</span></div>
+<div class="line"><a id="l00088" name="l00088"></a><span class="lineno">   88</span><span class="comment">     * @param[in] atomLocations global atom locations and charge values data</span></div>
+<div class="line"><a id="l00089" name="l00089"></a><span class="lineno">   89</span><span class="comment">     * @param[in] imagePositions image atoms positions data</span></div>
+<div class="line"><a id="l00090" name="l00090"></a><span class="lineno">   90</span><span class="comment">     * @param[in] imageIds image atoms Ids data</span></div>
+<div class="line"><a id="l00091" name="l00091"></a><span class="lineno">   91</span><span class="comment">     * @param[in] imageCharges image atoms charge values data</span></div>
+<div class="line"><a id="l00092" name="l00092"></a><span class="lineno">   92</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00093" name="l00093"></a><span class="lineno">   93</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ae1227aa5898f520d3551197a986830ec">   94</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#ae1227aa5898f520d3551197a986830ec">updateBinsBc</a>(</div>
+<div class="line"><a id="l00095" name="l00095"></a><span class="lineno">   95</span>      std::vector&lt;<span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; *&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintsVector</a>,</div>
+<div class="line"><a id="l00096" name="l00096"></a><span class="lineno">   96</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHangingNodeConstraints</a>,</div>
+<div class="line"><a id="l00097" name="l00097"></a><span class="lineno">   97</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;            dofHandler,</div>
+<div class="line"><a id="l00098" name="l00098"></a><span class="lineno">   98</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">constraintMatrix</a>,</div>
+<div class="line"><a id="l00099" name="l00099"></a><span class="lineno">   99</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp; atomLocations,</div>
+<div class="line"><a id="l00100" name="l00100"></a><span class="lineno">  100</span>      <span class="keyword">const</span> std::vector&lt;std::vector&lt;double&gt;&gt; &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imagePositions</a>,</div>
+<div class="line"><a id="l00101" name="l00101"></a><span class="lineno">  101</span>      <span class="keyword">const</span> std::vector&lt;int&gt; &amp;                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00102" name="l00102"></a><span class="lineno">  102</span>      <span class="keyword">const</span> std::vector&lt;double&gt; &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageCharges</a>,</div>
+<div class="line"><a id="l00103" name="l00103"></a><span class="lineno">  103</span>      <span class="keyword">const</span> <span class="keywordtype">bool</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vselfPerturbationUpdateForStress</a> = <span class="keyword">false</span>);</div>
+<div class="line"><a id="l00104" name="l00104"></a><span class="lineno">  104</span> </div>
+<div class="line"><a id="l00105" name="l00105"></a><span class="lineno">  105</span><span class="comment"></span> </div>
+<div class="line"><a id="l00106" name="l00106"></a><span class="lineno">  106</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00107" name="l00107"></a><span class="lineno">  107</span><span class="comment">     * @brief Solve nuclear electrostatic self-potential of atoms in each bin one-by-one</span></div>
+<div class="line"><a id="l00108" name="l00108"></a><span class="lineno">  108</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00109" name="l00109"></a><span class="lineno">  109</span><span class="comment">     * @param[in] matrix_free_data MatrixFree object</span></div>
+<div class="line"><a id="l00110" name="l00110"></a><span class="lineno">  110</span><span class="comment">     * @param[in] offset MatrixFree object starting offset for vself bins solve</span></div>
+<div class="line"><a id="l00111" name="l00111"></a><span class="lineno">  111</span><span class="comment">     * @param[out] phiExt sum of the self-potential fields of all atoms and</span></div>
+<div class="line"><a id="l00112" name="l00112"></a><span class="lineno">  112</span><span class="comment">     * image atoms</span></div>
+<div class="line"><a id="l00113" name="l00113"></a><span class="lineno">  113</span><span class="comment">     * @param[in] phiExtConstraintMatrix constraintMatrix corresponding to</span></div>
+<div class="line"><a id="l00114" name="l00114"></a><span class="lineno">  114</span><span class="comment">     * phiExt</span></div>
+<div class="line"><a id="l00115" name="l00115"></a><span class="lineno">  115</span><span class="comment">     * @param[in] imagePositions image atoms positions data</span></div>
+<div class="line"><a id="l00116" name="l00116"></a><span class="lineno">  116</span><span class="comment">     * @param[in] imageIds image atoms Ids data</span></div>
+<div class="line"><a id="l00117" name="l00117"></a><span class="lineno">  117</span><span class="comment">     * @param[in] imageCharges image atoms charge values data      *</span></div>
+<div class="line"><a id="l00118" name="l00118"></a><span class="lineno">  118</span><span class="comment">     * @param[out] localVselfs peak self-potential values of atoms in the local</span></div>
+<div class="line"><a id="l00119" name="l00119"></a><span class="lineno">  119</span><span class="comment">     * processor</span></div>
+<div class="line"><a id="l00120" name="l00120"></a><span class="lineno">  120</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00121" name="l00121"></a><span class="lineno">  121</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a59cb9728687be03b06be69786ef5ec64">  122</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#a59cb9728687be03b06be69786ef5ec64">solveVselfInBins</a>(</div>
+<div class="line"><a id="l00123" name="l00123"></a><span class="lineno">  123</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00124" name="l00124"></a><span class="lineno">  124</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00125" name="l00125"></a><span class="lineno">  125</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00126" name="l00126"></a><span class="lineno">  126</span>        &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00127" name="l00127"></a><span class="lineno">  127</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">offset</a>,</div>
+<div class="line"><a id="l00128" name="l00128"></a><span class="lineno">  128</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeQuadratureIdAX</a>,</div>
+<div class="line"><a id="l00129" name="l00129"></a><span class="lineno">  129</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AffineConstraints</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hangingPeriodicConstraintMatrix</a>,</div>
+<div class="line"><a id="l00130" name="l00130"></a><span class="lineno">  130</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imagePositions</a>,</div>
+<div class="line"><a id="l00131" name="l00131"></a><span class="lineno">  131</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &amp;                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00132" name="l00132"></a><span class="lineno">  132</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageCharges</a>,</div>
+<div class="line"><a id="l00133" name="l00133"></a><span class="lineno">  133</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localVselfs</a>,</div>
+<div class="line"><a id="l00134" name="l00134"></a><span class="lineno">  134</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadValuesAllAtoms</a>,</div>
+<div class="line"><a id="l00135" name="l00135"></a><span class="lineno">  135</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt; &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtoms</a>,</div>
+<div class="line"><a id="l00136" name="l00136"></a><span class="lineno">  136</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt; &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtomsImages</a>,</div>
+<div class="line"><a id="l00137" name="l00137"></a><span class="lineno">  137</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt;</div>
+<div class="line"><a id="l00138" name="l00138"></a><span class="lineno">  138</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bCellNonTrivialAtomIds</a>,</div>
+<div class="line"><a id="l00139" name="l00139"></a><span class="lineno">  139</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt;&gt;</div>
+<div class="line"><a id="l00140" name="l00140"></a><span class="lineno">  140</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bCellNonTrivialAtomIdsBins</a>,</div>
+<div class="line"><a id="l00141" name="l00141"></a><span class="lineno">  141</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt;</div>
+<div class="line"><a id="l00142" name="l00142"></a><span class="lineno">  142</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bCellNonTrivialAtomImageIds</a>,</div>
+<div class="line"><a id="l00143" name="l00143"></a><span class="lineno">  143</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt;&gt;</div>
+<div class="line"><a id="l00144" name="l00144"></a><span class="lineno">  144</span>        &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bCellNonTrivialAtomImageIdsBins</a>,</div>
+<div class="line"><a id="l00145" name="l00145"></a><span class="lineno">  145</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearingWidths</a>,</div>
+<div class="line"><a id="l00146" name="l00146"></a><span class="lineno">  146</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeScaling</a>,</div>
+<div class="line"><a id="l00147" name="l00147"></a><span class="lineno">  147</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00148" name="l00148"></a><span class="lineno">  148</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSmearedCharges</a>        = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,</div>
+<div class="line"><a id="l00149" name="l00149"></a><span class="lineno">  149</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isVselfPerturbationSolve</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>);</div>
+<div class="line"><a id="l00150" name="l00150"></a><span class="lineno">  150</span> </div>
+<div class="line"><a id="l00151" name="l00151"></a><span class="lineno">  151</span><span class="preprocessor">#  ifdef DFTFE_WITH_DEVICE</span><span class="comment"></span></div>
+<div class="line"><a id="l00152" name="l00152"></a><span class="lineno">  152</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00153" name="l00153"></a><span class="lineno">  153</span><span class="comment">     * @brief Solve nuclear electrostatic self-potential of atoms in each bin one-by-one</span></div>
+<div class="line"><a id="l00154" name="l00154"></a><span class="lineno">  154</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00155" name="l00155"></a><span class="lineno">  155</span><span class="comment">     * @param[in] matrix_free_data MatrixFree object</span></div>
+<div class="line"><a id="l00156" name="l00156"></a><span class="lineno">  156</span><span class="comment">     * @param[in] offset MatrixFree object starting offset for vself bins solve</span></div>
+<div class="line"><a id="l00157" name="l00157"></a><span class="lineno">  157</span><span class="comment">     * @param[out] phiExt sum of the self-potential fields of all atoms and</span></div>
+<div class="line"><a id="l00158" name="l00158"></a><span class="lineno">  158</span><span class="comment">     * image atoms</span></div>
+<div class="line"><a id="l00159" name="l00159"></a><span class="lineno">  159</span><span class="comment">     * @param[in] phiExtConstraintMatrix constraintMatrix corresponding to</span></div>
+<div class="line"><a id="l00160" name="l00160"></a><span class="lineno">  160</span><span class="comment">     * phiExt</span></div>
+<div class="line"><a id="l00161" name="l00161"></a><span class="lineno">  161</span><span class="comment">     * @param[in] imagePositions image atoms positions data</span></div>
+<div class="line"><a id="l00162" name="l00162"></a><span class="lineno">  162</span><span class="comment">     * @param[in] imageIds image atoms Ids data</span></div>
+<div class="line"><a id="l00163" name="l00163"></a><span class="lineno">  163</span><span class="comment">     * @param[in] imageCharges image atoms charge values data      *</span></div>
+<div class="line"><a id="l00164" name="l00164"></a><span class="lineno">  164</span><span class="comment">     * @param[out] localVselfs peak self-potential values of atoms in the local</span></div>
+<div class="line"><a id="l00165" name="l00165"></a><span class="lineno">  165</span><span class="comment">     * processor</span></div>
+<div class="line"><a id="l00166" name="l00166"></a><span class="lineno">  166</span><span class="comment">     */</span><span class="preprocessor"></span></div>
+<div class="line"><a id="l00167" name="l00167"></a><span class="lineno">  167</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00168" name="l00168"></a><span class="lineno">  168</span>    <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">solveVselfInBinsDevice</a>(</div>
+<div class="line"><a id="l00169" name="l00169"></a><span class="lineno">  169</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00170" name="l00170"></a><span class="lineno">  170</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00171" name="l00171"></a><span class="lineno">  171</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00172" name="l00172"></a><span class="lineno">  172</span>        &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00173" name="l00173"></a><span class="lineno">  173</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mfBaseDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00174" name="l00174"></a><span class="lineno">  174</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeQuadratureIdAX</a>,</div>
+<div class="line"><a id="l00175" name="l00175"></a><span class="lineno">  175</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">offset</a>,</div>
+<div class="line"><a id="l00176" name="l00176"></a><span class="lineno">  176</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>,</div>
+<div class="line"><a id="l00177" name="l00177"></a><span class="lineno">  177</span>                                        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::DEVICE&gt;</div>
+<div class="line"><a id="l00178" name="l00178"></a><span class="lineno">  178</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellGradNIGradNJIntergralDevice</a>,</div>
+<div class="line"><a id="l00179" name="l00179"></a><span class="lineno">  179</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">shared_ptr</a>&lt;</div>
+<div class="line"><a id="l00180" name="l00180"></a><span class="lineno">  180</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::linearAlgebra::BLASWrapper&lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::DEVICE&gt;&gt;</div>
+<div class="line"><a id="l00181" name="l00181"></a><span class="lineno">  181</span>        &amp;                                      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00182" name="l00182"></a><span class="lineno">  182</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AffineConstraints</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hangingPeriodicConstraintMatrix</a>,</div>
+<div class="line"><a id="l00183" name="l00183"></a><span class="lineno">  183</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imagePositions</a>,</div>
+<div class="line"><a id="l00184" name="l00184"></a><span class="lineno">  184</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &amp;                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00185" name="l00185"></a><span class="lineno">  185</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageCharges</a>,</div>
+<div class="line"><a id="l00186" name="l00186"></a><span class="lineno">  186</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">localVselfs</a>,</div>
+<div class="line"><a id="l00187" name="l00187"></a><span class="lineno">  187</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadValuesAllAtoms</a>,</div>
+<div class="line"><a id="l00188" name="l00188"></a><span class="lineno">  188</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt; &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtoms</a>,</div>
+<div class="line"><a id="l00189" name="l00189"></a><span class="lineno">  189</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt; &amp;   <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bQuadAtomIdsAllAtomsImages</a>,</div>
+<div class="line"><a id="l00190" name="l00190"></a><span class="lineno">  190</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt;</div>
+<div class="line"><a id="l00191" name="l00191"></a><span class="lineno">  191</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bCellNonTrivialAtomIds</a>,</div>
+<div class="line"><a id="l00192" name="l00192"></a><span class="lineno">  192</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt;&gt;</div>
+<div class="line"><a id="l00193" name="l00193"></a><span class="lineno">  193</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bCellNonTrivialAtomIdsBins</a>,</div>
+<div class="line"><a id="l00194" name="l00194"></a><span class="lineno">  194</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt;</div>
+<div class="line"><a id="l00195" name="l00195"></a><span class="lineno">  195</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bCellNonTrivialAtomImageIds</a>,</div>
+<div class="line"><a id="l00196" name="l00196"></a><span class="lineno">  196</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">map</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">CellId</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt;&gt;&gt;</div>
+<div class="line"><a id="l00197" name="l00197"></a><span class="lineno">  197</span>        &amp;                        <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bCellNonTrivialAtomImageIdsBins</a>,</div>
+<div class="line"><a id="l00198" name="l00198"></a><span class="lineno">  198</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearingWidths</a>,</div>
+<div class="line"><a id="l00199" name="l00199"></a><span class="lineno">  199</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeScaling</a>,</div>
+<div class="line"><a id="l00200" name="l00200"></a><span class="lineno">  200</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>         <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00201" name="l00201"></a><span class="lineno">  201</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSmearedCharges</a>        = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>,</div>
+<div class="line"><a id="l00202" name="l00202"></a><span class="lineno">  202</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">isVselfPerturbationSolve</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>);</div>
+<div class="line"><a id="l00203" name="l00203"></a><span class="lineno">  203</span> </div>
+<div class="line"><a id="l00204" name="l00204"></a><span class="lineno">  204</span> </div>
+<div class="line"><a id="l00205" name="l00205"></a><span class="lineno">  205</span><span class="preprocessor">#  endif</span></div>
+<div class="line"><a id="l00206" name="l00206"></a><span class="lineno">  206</span><span class="comment"></span> </div>
+<div class="line"><a id="l00207" name="l00207"></a><span class="lineno">  207</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00208" name="l00208"></a><span class="lineno">  208</span><span class="comment">     * @brief Solve nuclear electrostatic self-potential of atoms in each bin in a perturbed domain (used for cell stress calculation)</span></div>
+<div class="line"><a id="l00209" name="l00209"></a><span class="lineno">  209</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00210" name="l00210"></a><span class="lineno">  210</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00211" name="l00211"></a><span class="lineno">  211</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00212" name="l00212"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ac07ffae341183478cedc5d94dd007720">  212</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#ac07ffae341183478cedc5d94dd007720">solveVselfInBinsPerturbedDomain</a>(</div>
+<div class="line"><a id="l00213" name="l00213"></a><span class="lineno">  213</span>      <span class="keyword">const</span> std::shared_ptr&lt;</div>
+<div class="line"><a id="l00214" name="l00214"></a><span class="lineno">  214</span>        <a class="code hl_namespace" href="namespacedftfe_1_1basis.html">dftfe::basis</a>::</div>
+<div class="line"><a id="l00215" name="l00215"></a><span class="lineno">  215</span>          FEBasisOperations&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>, <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::HOST&gt;&gt;</div>
+<div class="line"><a id="l00216" name="l00216"></a><span class="lineno">  216</span>        &amp;                <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">basisOperationsPtr</a>,</div>
+<div class="line"><a id="l00217" name="l00217"></a><span class="lineno">  217</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">mfBaseDofHandlerIndex</a>,</div>
+<div class="line"><a id="l00218" name="l00218"></a><span class="lineno">  218</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">matrixFreeQuadratureIdAX</a>,</div>
+<div class="line"><a id="l00219" name="l00219"></a><span class="lineno">  219</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">offset</a>,</div>
+<div class="line"><a id="l00220" name="l00220"></a><span class="lineno">  220</span>#  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">ifdef</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">DFTFE_WITH_DEVICE</a></div>
+<div class="line"><a id="l00221" name="l00221"></a><span class="lineno">  221</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemoryStorage&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>,</div>
+<div class="line"><a id="l00222" name="l00222"></a><span class="lineno">  222</span>                                        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::DEVICE&gt;</div>
+<div class="line"><a id="l00223" name="l00223"></a><span class="lineno">  223</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">cellGradNIGradNJIntergralDevice</a>,</div>
+<div class="line"><a id="l00224" name="l00224"></a><span class="lineno">  224</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">shared_ptr</a>&lt;</div>
+<div class="line"><a id="l00225" name="l00225"></a><span class="lineno">  225</span>        <a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::linearAlgebra::BLASWrapper&lt;<a class="code hl_namespace" href="namespacedftfe.html">dftfe</a>::utils::MemorySpace::DEVICE&gt;&gt;</div>
+<div class="line"><a id="l00226" name="l00226"></a><span class="lineno">  226</span>        &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">BLASWrapperPtr</a>,</div>
+<div class="line"><a id="l00227" name="l00227"></a><span class="lineno">  227</span>#  <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">endif</a></div>
+<div class="line"><a id="l00228" name="l00228"></a><span class="lineno">  228</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">dealii</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">AffineConstraints</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">hangingPeriodicConstraintMatrix</a>,</div>
+<div class="line"><a id="l00229" name="l00229"></a><span class="lineno">  229</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt;&gt; &amp; <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imagePositions</a>,</div>
+<div class="line"><a id="l00230" name="l00230"></a><span class="lineno">  230</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>&gt; &amp;                 <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageIds</a>,</div>
+<div class="line"><a id="l00231" name="l00231"></a><span class="lineno">  231</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">imageCharges</a>,</div>
+<div class="line"><a id="l00232" name="l00232"></a><span class="lineno">  232</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">std</a>::<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">vector</a>&lt;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">double</a>&gt; &amp;              <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearingWidths</a>,</div>
+<div class="line"><a id="l00233" name="l00233"></a><span class="lineno">  233</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">unsigned</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">int</a>                       <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">smearedChargeQuadratureId</a>,</div>
+<div class="line"><a id="l00234" name="l00234"></a><span class="lineno">  234</span>      <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">const</a> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">bool</a>                               <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">useSmearedCharges</a> = <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">false</a>);</div>
+<div class="line"><a id="l00235" name="l00235"></a><span class="lineno">  235</span><span class="comment"></span> </div>
+<div class="line"><a id="l00236" name="l00236"></a><span class="lineno">  236</span><span class="comment">    /// get const reference map of binIds and atomIds</span></div>
+<div class="line"><a id="l00237" name="l00237"></a><span class="lineno">  237</span><span class="comment"></span>    <span class="keyword">const</span> std::map&lt;int, std::set&lt;int&gt;&gt; &amp;</div>
+<div class="line"><a id="l00238" name="l00238"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ad7dc16b81e6779100b6231e6cc918bec">  238</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#ad7dc16b81e6779100b6231e6cc918bec">getAtomIdsBins</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00239" name="l00239"></a><span class="lineno">  239</span><span class="comment"></span> </div>
+<div class="line"><a id="l00240" name="l00240"></a><span class="lineno">  240</span><span class="comment">    /// get const reference map of binIds and atomIds</span></div>
+<div class="line"><a id="l00241" name="l00241"></a><span class="lineno">  241</span><span class="comment"></span>    <span class="keyword">const</span> std::map&lt;int, std::set&lt;int&gt;&gt; &amp;</div>
+<div class="line"><a id="l00242" name="l00242"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a84a105106f0c8bde2eff23107cc731b4">  242</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#a84a105106f0c8bde2eff23107cc731b4">getAtomImageIdsBins</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00243" name="l00243"></a><span class="lineno">  243</span><span class="comment"></span> </div>
+<div class="line"><a id="l00244" name="l00244"></a><span class="lineno">  244</span><span class="comment">    /// get const reference to map of global dof index and vself solve boundary</span></div>
+<div class="line"><a id="l00245" name="l00245"></a><span class="lineno">  245</span><span class="comment">    /// flag in each bin</span></div>
+<div class="line"><a id="l00246" name="l00246"></a><span class="lineno">  246</span><span class="comment"></span>    <span class="keyword">const</span> std::vector&lt;std::map&lt;dealii::types::global_dof_index, int&gt;&gt; &amp;</div>
+<div class="line"><a id="l00247" name="l00247"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a4887d6b82123f485217d83d36adea58c">  247</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#a4887d6b82123f485217d83d36adea58c">getBoundaryFlagsBins</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00248" name="l00248"></a><span class="lineno">  248</span><span class="comment"></span> </div>
+<div class="line"><a id="l00249" name="l00249"></a><span class="lineno">  249</span><span class="comment">    /// get const reference to map of global dof index and vself solve boundary</span></div>
+<div class="line"><a id="l00250" name="l00250"></a><span class="lineno">  250</span><span class="comment">    /// flag in each bin</span></div>
+<div class="line"><a id="l00251" name="l00251"></a><span class="lineno">  251</span><span class="comment"></span>    <span class="keyword">const</span> std::vector&lt;std::map&lt;dealii::types::global_dof_index, int&gt;&gt; &amp;</div>
+<div class="line"><a id="l00252" name="l00252"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a440a6efe552e14880fe777e052643f9d">  252</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#a440a6efe552e14880fe777e052643f9d">getBoundaryFlagsBinsOnlyChargeId</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00253" name="l00253"></a><span class="lineno">  253</span><span class="comment"></span> </div>
+<div class="line"><a id="l00254" name="l00254"></a><span class="lineno">  254</span><span class="comment">    /// get const reference to map of global dof index and vself field initial</span></div>
+<div class="line"><a id="l00255" name="l00255"></a><span class="lineno">  255</span><span class="comment">    /// value in each bin</span></div>
+<div class="line"><a id="l00256" name="l00256"></a><span class="lineno">  256</span><span class="comment"></span>    <span class="keyword">const</span> std::vector&lt;std::map&lt;dealii::types::global_dof_index, int&gt;&gt; &amp;</div>
+<div class="line"><a id="l00257" name="l00257"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#abd6af334d47707a3b9b1c665b29615e9">  257</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#abd6af334d47707a3b9b1c665b29615e9">getClosestAtomIdsBins</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00258" name="l00258"></a><span class="lineno">  258</span><span class="comment"></span> </div>
+<div class="line"><a id="l00259" name="l00259"></a><span class="lineno">  259</span><span class="comment">    /// get const reference to map of global dof index and vself field initial</span></div>
+<div class="line"><a id="l00260" name="l00260"></a><span class="lineno">  260</span><span class="comment">    /// value in each bin</span></div>
+<div class="line"><a id="l00261" name="l00261"></a><span class="lineno">  261</span><span class="comment"></span>    <span class="keyword">const</span> std::vector&lt;</div>
+<div class="line"><a id="l00262" name="l00262"></a><span class="lineno">  262</span>      std::map&lt;dealii::types::global_dof_index, dealii::Point&lt;3&gt;&gt;&gt; &amp;</div>
+<div class="line"><a id="l00263" name="l00263"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ae5c142f1d7129aaf3aeca200109d06c4">  263</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#ae5c142f1d7129aaf3aeca200109d06c4">getClosestAtomLocationsBins</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00264" name="l00264"></a><span class="lineno">  264</span><span class="comment"></span> </div>
+<div class="line"><a id="l00265" name="l00265"></a><span class="lineno">  265</span><span class="comment">    /// get const reference to solved vself fields</span></div>
+<div class="line"><a id="l00266" name="l00266"></a><span class="lineno">  266</span><span class="comment"></span>    <span class="keyword">const</span> std::vector&lt;distributedCPUVec&lt;double&gt;&gt; &amp;</div>
+<div class="line"><a id="l00267" name="l00267"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#acfcb9299ef59b63e4b3b350a30923e80">  267</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#acfcb9299ef59b63e4b3b350a30923e80">getVselfFieldBins</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00268" name="l00268"></a><span class="lineno">  268</span><span class="comment"></span> </div>
+<div class="line"><a id="l00269" name="l00269"></a><span class="lineno">  269</span><span class="comment">    /// get const reference to del{vself}/del{R_i} fields</span></div>
+<div class="line"><a id="l00270" name="l00270"></a><span class="lineno">  270</span><span class="comment"></span>    <span class="keyword">const</span> std::vector&lt;distributedCPUVec&lt;double&gt;&gt; &amp;</div>
+<div class="line"><a id="l00271" name="l00271"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a813f7b3e680b81d674c1454cf2d0fca0">  271</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#a813f7b3e680b81d674c1454cf2d0fca0">getVselfFieldDerRBins</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00272" name="l00272"></a><span class="lineno">  272</span><span class="comment"></span> </div>
+<div class="line"><a id="l00273" name="l00273"></a><span class="lineno">  273</span><span class="comment">    /// perturbation of vself solution field to be used to evaluate the</span></div>
+<div class="line"><a id="l00274" name="l00274"></a><span class="lineno">  274</span><span class="comment">    /// Gateaux derivative of vself field with respect to affine strain</span></div>
+<div class="line"><a id="l00275" name="l00275"></a><span class="lineno">  275</span><span class="comment">    /// components using central finite difference</span></div>
+<div class="line"><a id="l00276" name="l00276"></a><span class="lineno">  276</span><span class="comment"></span>    <span class="keyword">const</span> std::vector&lt;distributedCPUVec&lt;double&gt;&gt; &amp;</div>
+<div class="line"><a id="l00277" name="l00277"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#aa5d89fc0d05a58d01c4ec6957e4ede40">  277</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#aa5d89fc0d05a58d01c4ec6957e4ede40">getPerturbedVselfFieldBins</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00278" name="l00278"></a><span class="lineno">  278</span><span class="comment"></span> </div>
+<div class="line"><a id="l00279" name="l00279"></a><span class="lineno">  279</span><span class="comment">    /// get const reference to d_atomIdBinIdMapLocalAllImages</span></div>
+<div class="line"><a id="l00280" name="l00280"></a><span class="lineno">  280</span><span class="comment"></span>    <span class="keyword">const</span> std::map&lt;unsigned int, unsigned int&gt; &amp;</div>
+<div class="line"><a id="l00281" name="l00281"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#adb96700444c2a24e822808bb890ff509">  281</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#adb96700444c2a24e822808bb890ff509">getAtomIdBinIdMapLocalAllImages</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00282" name="l00282"></a><span class="lineno">  282</span><span class="comment"></span> </div>
+<div class="line"><a id="l00283" name="l00283"></a><span class="lineno">  283</span><span class="comment">    /// get stored adaptive ball radius</span></div>
+<div class="line"><a id="l00284" name="l00284"></a><span class="lineno">  284</span><span class="comment"></span>    <span class="keywordtype">double</span></div>
+<div class="line"><a id="l00285" name="l00285"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a597b20011ff3b55472cd08adbd275a4a">  285</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#a597b20011ff3b55472cd08adbd275a4a">getStoredAdaptiveBallRadius</a>() <span class="keyword">const</span>;</div>
+<div class="line"><a id="l00286" name="l00286"></a><span class="lineno">  286</span> </div>
+<div class="line"><a id="l00287" name="l00287"></a><span class="lineno">  287</span> </div>
+<div class="line"><a id="l00288" name="l00288"></a><span class="lineno">  288</span>  <span class="keyword">private</span>:<span class="comment"></span></div>
+<div class="line"><a id="l00289" name="l00289"></a><span class="lineno">  289</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00290" name="l00290"></a><span class="lineno">  290</span><span class="comment">     * @brief locate underlying fem nodes for atoms in bins.</span></div>
+<div class="line"><a id="l00291" name="l00291"></a><span class="lineno">  291</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00292" name="l00292"></a><span class="lineno">  292</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00293" name="l00293"></a><span class="lineno">  293</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00294" name="l00294"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a872f830ddc0d284b8194ef221e8ec1f3">  294</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#a872f830ddc0d284b8194ef221e8ec1f3">locateAtomsInBins</a>(<span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;dofHandler);</div>
+<div class="line"><a id="l00295" name="l00295"></a><span class="lineno">  295</span><span class="comment"></span> </div>
+<div class="line"><a id="l00296" name="l00296"></a><span class="lineno">  296</span><span class="comment">    /**</span></div>
+<div class="line"><a id="l00297" name="l00297"></a><span class="lineno">  297</span><span class="comment">     * @brief sanity check for Dirichlet boundary conditions on the vself balls in each bin</span></div>
+<div class="line"><a id="l00298" name="l00298"></a><span class="lineno">  298</span><span class="comment">     *</span></div>
+<div class="line"><a id="l00299" name="l00299"></a><span class="lineno">  299</span><span class="comment">     */</span></div>
+<div class="line"><a id="l00300" name="l00300"></a><span class="lineno">  300</span>    <span class="keywordtype">void</span></div>
+<div class="line"><a id="l00301" name="l00301"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ad6061e11aa96ae2515c432b0cfee1e4e">  301</a></span>    <a class="code hl_function" href="classdftfe_1_1vself_bins_manager.html#ad6061e11aa96ae2515c432b0cfee1e4e">createAtomBinsSanityCheck</a>(</div>
+<div class="line"><a id="l00302" name="l00302"></a><span class="lineno">  302</span>      <span class="keyword">const</span> dealii::DoFHandler&lt;3&gt; &amp;            dofHandler,</div>
+<div class="line"><a id="l00303" name="l00303"></a><span class="lineno">  303</span>      <span class="keyword">const</span> dealii::AffineConstraints&lt;double&gt; &amp;<a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">onlyHangingNodeConstraints</a>);</div>
+<div class="line"><a id="l00304" name="l00304"></a><span class="lineno">  304</span><span class="comment"></span> </div>
+<div class="line"><a id="l00305" name="l00305"></a><span class="lineno">  305</span><span class="comment">    /// storage for input atomLocations argument in createAtomBins function</span></div>
+<div class="line"><a id="l00306" name="l00306"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#adf4e2683d85cf1cf886f112b35b79d83">  306</a></span><span class="comment"></span>    std::vector&lt;std::vector&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#adf4e2683d85cf1cf886f112b35b79d83">d_atomLocations</a>;</div>
+<div class="line"><a id="l00307" name="l00307"></a><span class="lineno">  307</span><span class="comment"></span> </div>
+<div class="line"><a id="l00308" name="l00308"></a><span class="lineno">  308</span><span class="comment">    /// storage for optimized constraints handling object</span></div>
+<div class="line"><a id="l00309" name="l00309"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#afe7f09f230aec374f0a9ec2e04dbeebd">  309</a></span><span class="comment"></span>    <a class="code hl_class" href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftUtils::constraintMatrixInfo</a> <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#afe7f09f230aec374f0a9ec2e04dbeebd">d_constraintsOnlyHangingInfo</a>;</div>
+<div class="line"><a id="l00310" name="l00310"></a><span class="lineno">  310</span><span class="comment"></span> </div>
+<div class="line"><a id="l00311" name="l00311"></a><span class="lineno">  311</span><span class="comment">    /// vector of constraint matrices for vself bins</span></div>
+<div class="line"><a id="l00312" name="l00312"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a1bc91d04fc02aa4e0b2296781c0af1cd">  312</a></span><span class="comment"></span>    std::vector&lt;dealii::AffineConstraints&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a1bc91d04fc02aa4e0b2296781c0af1cd">d_vselfBinConstraintMatrices</a>;</div>
+<div class="line"><a id="l00313" name="l00313"></a><span class="lineno">  313</span><span class="comment"></span> </div>
+<div class="line"><a id="l00314" name="l00314"></a><span class="lineno">  314</span><span class="comment">    /// map of binIds and atomIds</span></div>
+<div class="line"><a id="l00315" name="l00315"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a7b505327d1408e681bb2f3dcf6715bd0">  315</a></span><span class="comment"></span>    std::map&lt;int, std::set&lt;int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a7b505327d1408e681bb2f3dcf6715bd0">d_bins</a>;</div>
+<div class="line"><a id="l00316" name="l00316"></a><span class="lineno">  316</span><span class="comment"></span> </div>
+<div class="line"><a id="l00317" name="l00317"></a><span class="lineno">  317</span><span class="comment">    /// map of binIds and atomIds and imageIds</span></div>
+<div class="line"><a id="l00318" name="l00318"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a5315714963c5b459d8bb572e9644edfb">  318</a></span><span class="comment"></span>    std::map&lt;int, std::set&lt;int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a5315714963c5b459d8bb572e9644edfb">d_binsImages</a>;</div>
+<div class="line"><a id="l00319" name="l00319"></a><span class="lineno">  319</span><span class="comment"></span> </div>
+<div class="line"><a id="l00320" name="l00320"></a><span class="lineno">  320</span><span class="comment">    /// map of global dof index and vself solve boundary flag (chargeId or</span></div>
+<div class="line"><a id="l00321" name="l00321"></a><span class="lineno">  321</span><span class="comment"></span>    <span class="comment">//  imageId+numberGlobalCharges) in each bin</span></div>
+<div class="line"><a id="l00322" name="l00322"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a8be997c5a81cf19061d5790ce8dd5bac">  322</a></span>    std::vector&lt;std::map&lt;dealii::types::global_dof_index, int&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a8be997c5a81cf19061d5790ce8dd5bac">d_boundaryFlag</a>;</div>
+<div class="line"><a id="l00323" name="l00323"></a><span class="lineno">  323</span><span class="comment"></span> </div>
+<div class="line"><a id="l00324" name="l00324"></a><span class="lineno">  324</span><span class="comment">    /// map of global dof index and vself solve boundary flag (only chargeId)in</span></div>
+<div class="line"><a id="l00325" name="l00325"></a><span class="lineno">  325</span><span class="comment">    /// each bin</span></div>
+<div class="line"><a id="l00326" name="l00326"></a><span class="lineno">  326</span><span class="comment"></span>    std::vector&lt;std::map&lt;dealii::types::global_dof_index, int&gt;&gt;</div>
+<div class="line"><a id="l00327" name="l00327"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a12800ef9cf62378cadb5aab5cec4948d">  327</a></span>      <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a12800ef9cf62378cadb5aab5cec4948d">d_boundaryFlagOnlyChargeId</a>;</div>
+<div class="line"><a id="l00328" name="l00328"></a><span class="lineno">  328</span><span class="comment"></span> </div>
+<div class="line"><a id="l00329" name="l00329"></a><span class="lineno">  329</span><span class="comment">    /// map of global dof index to location of closest charge</span></div>
+<div class="line"><a id="l00330" name="l00330"></a><span class="lineno">  330</span><span class="comment"></span>    std::vector&lt;std::map&lt;dealii::types::global_dof_index, dealii::Point&lt;3&gt;&gt;&gt;</div>
+<div class="line"><a id="l00331" name="l00331"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#af97a02ff3063f6af077f651c8c5f55f0">  331</a></span>      <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#af97a02ff3063f6af077f651c8c5f55f0">d_dofClosestChargeLocationMap</a>;</div>
+<div class="line"><a id="l00332" name="l00332"></a><span class="lineno">  332</span><span class="comment"></span> </div>
+<div class="line"><a id="l00333" name="l00333"></a><span class="lineno">  333</span><span class="comment">    /// map of global dof index and vself field initial value in each bin</span></div>
+<div class="line"><a id="l00334" name="l00334"></a><span class="lineno">  334</span><span class="comment"></span>    std::vector&lt;std::map&lt;dealii::types::global_dof_index, double&gt;&gt;</div>
+<div class="line"><a id="l00335" name="l00335"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a5f7af2fa2c935dd29d77c97cd166c55e">  335</a></span>      <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a5f7af2fa2c935dd29d77c97cd166c55e">d_vselfBinField</a>;</div>
+<div class="line"><a id="l00336" name="l00336"></a><span class="lineno">  336</span><span class="comment"></span> </div>
+<div class="line"><a id="l00337" name="l00337"></a><span class="lineno">  337</span><span class="comment">    /// map of global dof index and vself field initial value in each bin</span></div>
+<div class="line"><a id="l00338" name="l00338"></a><span class="lineno">  338</span><span class="comment"></span>    std::vector&lt;std::map&lt;dealii::types::global_dof_index, int&gt;&gt;</div>
+<div class="line"><a id="l00339" name="l00339"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a923bdc04447ec16c3b884b40ff2dd17a">  339</a></span>      <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a923bdc04447ec16c3b884b40ff2dd17a">d_closestAtomBin</a>;</div>
+<div class="line"><a id="l00340" name="l00340"></a><span class="lineno">  340</span><span class="comment"></span> </div>
+<div class="line"><a id="l00341" name="l00341"></a><span class="lineno">  341</span><span class="comment">    /// Internal data: stores the map of atom Id (only in the local processor)</span></div>
+<div class="line"><a id="l00342" name="l00342"></a><span class="lineno">  342</span><span class="comment">    /// to the vself bin Id. Populated in solve vself in Bins</span></div>
+<div class="line"><a id="l00343" name="l00343"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ae2c6fab008cb86a67f1237524f8fbfaa">  343</a></span><span class="comment"></span>    std::map&lt;unsigned int, unsigned int&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#ae2c6fab008cb86a67f1237524f8fbfaa">d_atomIdBinIdMapLocalAllImages</a>;</div>
+<div class="line"><a id="l00344" name="l00344"></a><span class="lineno">  344</span><span class="comment"></span> </div>
+<div class="line"><a id="l00345" name="l00345"></a><span class="lineno">  345</span><span class="comment">    /// solved vself solution field for each bin</span></div>
+<div class="line"><a id="l00346" name="l00346"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#adeea81b54823aef5cc7396e65a38b68e">  346</a></span><span class="comment"></span>    std::vector&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#adeea81b54823aef5cc7396e65a38b68e">d_vselfFieldBins</a>;</div>
+<div class="line"><a id="l00347" name="l00347"></a><span class="lineno">  347</span><span class="comment"></span> </div>
+<div class="line"><a id="l00348" name="l00348"></a><span class="lineno">  348</span><span class="comment">    /// solved del{vself}/del{R_i} solution field for each bin</span></div>
+<div class="line"><a id="l00349" name="l00349"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ab1823427be014f89e099551ac9a1a004">  349</a></span><span class="comment"></span>    std::vector&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#ab1823427be014f89e099551ac9a1a004">d_vselfFieldDerRBins</a>;</div>
+<div class="line"><a id="l00350" name="l00350"></a><span class="lineno">  350</span><span class="comment"></span> </div>
+<div class="line"><a id="l00351" name="l00351"></a><span class="lineno">  351</span><span class="comment">    /// perturbation of vself solution field to be used to evaluate the</span></div>
+<div class="line"><a id="l00352" name="l00352"></a><span class="lineno">  352</span><span class="comment">    /// Gateaux derivative of vself field with respect to affine strain</span></div>
+<div class="line"><a id="l00353" name="l00353"></a><span class="lineno">  353</span><span class="comment">    /// components using central finite difference</span></div>
+<div class="line"><a id="l00354" name="l00354"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a697d19a037d588bbaaa031a3399051cc">  354</a></span><span class="comment"></span>    std::vector&lt;distributedCPUVec&lt;double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a697d19a037d588bbaaa031a3399051cc">d_vselfFieldPerturbedBins</a>;</div>
+<div class="line"><a id="l00355" name="l00355"></a><span class="lineno">  355</span> </div>
+<div class="line"><a id="l00356" name="l00356"></a><span class="lineno">  356</span>    <span class="comment">// std::vector&lt;double&gt; d_inhomoIdsColoredVecFlattened;</span></div>
+<div class="line"><a id="l00357" name="l00357"></a><span class="lineno">  357</span><span class="comment"></span> </div>
+<div class="line"><a id="l00358" name="l00358"></a><span class="lineno">  358</span><span class="comment">    /// Map of locally relevant global dof index and the atomic charge in each</span></div>
+<div class="line"><a id="l00359" name="l00359"></a><span class="lineno">  359</span><span class="comment">    /// bin</span></div>
+<div class="line"><a id="l00360" name="l00360"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a28b74bc16c90abd791a722aecfd4cb59">  360</a></span><span class="comment"></span>    std::vector&lt;std::map&lt;dealii::types::global_dof_index, double&gt;&gt; <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a28b74bc16c90abd791a722aecfd4cb59">d_atomsInBin</a>;</div>
+<div class="line"><a id="l00361" name="l00361"></a><span class="lineno">  361</span><span class="comment"></span> </div>
+<div class="line"><a id="l00362" name="l00362"></a><span class="lineno">  362</span><span class="comment">    /// Vself ball radius. This is stored after the first call to createAtomBins</span></div>
+<div class="line"><a id="l00363" name="l00363"></a><span class="lineno">  363</span><span class="comment">    /// and reused for subsequent calls</span></div>
+<div class="line"><a id="l00364" name="l00364"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ab2a0e04f6fa5757b6a33e19baac589bf">  364</a></span><span class="comment"></span>    <span class="keywordtype">double</span> <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#ab2a0e04f6fa5757b6a33e19baac589bf">d_storedAdaptiveBallRadius</a>;</div>
+<div class="line"><a id="l00365" name="l00365"></a><span class="lineno">  365</span> </div>
+<div class="line"><a id="l00366" name="l00366"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ab1398d25c9781dd8cec6b7332ee93914">  366</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1dft_parameters.html">dftParameters</a> &amp;<a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#ab1398d25c9781dd8cec6b7332ee93914">d_dftParams</a>;</div>
+<div class="line"><a id="l00367" name="l00367"></a><span class="lineno">  367</span> </div>
+<div class="line"><a id="l00368" name="l00368"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a99e67ab70d28e5e88fae92bc6cf75156">  368</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a99e67ab70d28e5e88fae92bc6cf75156">d_mpiCommParent</a>;</div>
+<div class="line"><a id="l00369" name="l00369"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#ae472e9ef7d89e4d634944a1e77905b07">  369</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#ae472e9ef7d89e4d634944a1e77905b07">mpi_communicator</a>;</div>
+<div class="line"><a id="l00370" name="l00370"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a0ba6354893119d01250c50ed95fec07a">  370</a></span>    <span class="keyword">const</span> <a class="code hl_class" href="classdftfe_1_1operator_d_f_t_class.html">MPI_Comm</a>             <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a0ba6354893119d01250c50ed95fec07a">d_mpiInterCommKpts</a>;</div>
+<div class="line"><a id="l00371" name="l00371"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#aae13fb031774ac9e602fbce9dd77e2e9">  371</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#aae13fb031774ac9e602fbce9dd77e2e9">n_mpi_processes</a>;</div>
+<div class="line"><a id="l00372" name="l00372"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#af41dd68b7d4bda12037b4bd652e4af19">  372</a></span>    <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span>         <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#af41dd68b7d4bda12037b4bd652e4af19">this_mpi_process</a>;</div>
+<div class="line"><a id="l00373" name="l00373"></a><span class="lineno"><a class="line" href="classdftfe_1_1vself_bins_manager.html#a919a4af250666aa72f596e03aaebf193">  373</a></span>    dealii::ConditionalOStream <a class="code hl_variable" href="classdftfe_1_1vself_bins_manager.html#a919a4af250666aa72f596e03aaebf193">pcout</a>;</div>
+<div class="line"><a id="l00374" name="l00374"></a><span class="lineno">  374</span>  };</div>
+</div>
+<div class="line"><a id="l00375" name="l00375"></a><span class="lineno">  375</span> </div>
+<div class="line"><a id="l00376" name="l00376"></a><span class="lineno">  376</span>} <span class="comment">// namespace dftfe</span></div>
+<div class="line"><a id="l00377" name="l00377"></a><span class="lineno">  377</span><span class="preprocessor">#endif </span><span class="comment">// vselfBinsManager_H_</span></div>
+<div class="ttc" id="a_f_e_basis_operations_8h_html"><div class="ttname"><a href="_f_e_basis_operations_8h.html">FEBasisOperations.h</a></div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_parameters_html"><div class="ttname"><a href="classdftfe_1_1dft_parameters.html">dftfe::dftParameters</a></div><div class="ttdoc">Namespace which declares the input parameters and the functions to parse them from the input paramete...</div><div class="ttdef"><b>Definition</b> dftParameters.h:35</div></div>
+<div class="ttc" id="aclassdftfe_1_1dft_utils_1_1constraint_matrix_info_html"><div class="ttname"><a href="classdftfe_1_1dft_utils_1_1constraint_matrix_info.html">dftfe::dftUtils::constraintMatrixInfo</a></div><div class="ttdoc">Overloads dealii's distribute and distribute_local_to_global functions associated with constraints cl...</div><div class="ttdef"><b>Definition</b> constraintMatrixInfo.h:42</div></div>
+<div class="ttc" id="aclassdftfe_1_1operator_d_f_t_class_html"><div class="ttname"><a href="classdftfe_1_1operator_d_f_t_class.html">dftfe::operatorDFTClass</a></div><div class="ttdoc">Base class for building the DFT operator and the action of operator on a vector.</div><div class="ttdef"><b>Definition</b> operator.h:45</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html">dftfe::vselfBinsManager</a></div><div class="ttdoc">Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential....</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:36</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a0ba6354893119d01250c50ed95fec07a"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a0ba6354893119d01250c50ed95fec07a">dftfe::vselfBinsManager::d_mpiInterCommKpts</a></div><div class="ttdeci">const MPI_Comm d_mpiInterCommKpts</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:370</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a12800ef9cf62378cadb5aab5cec4948d"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a12800ef9cf62378cadb5aab5cec4948d">dftfe::vselfBinsManager::d_boundaryFlagOnlyChargeId</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::types::global_dof_index, int &gt; &gt; d_boundaryFlagOnlyChargeId</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:327</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a1bc91d04fc02aa4e0b2296781c0af1cd"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a1bc91d04fc02aa4e0b2296781c0af1cd">dftfe::vselfBinsManager::d_vselfBinConstraintMatrices</a></div><div class="ttdeci">std::vector&lt; dealii::AffineConstraints&lt; double &gt; &gt; d_vselfBinConstraintMatrices</div><div class="ttdoc">vector of constraint matrices for vself bins</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:312</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a22bf860da00a54ad61404ec1d8cb1e8c"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a22bf860da00a54ad61404ec1d8cb1e8c">dftfe::vselfBinsManager::createAtomBins</a></div><div class="ttdeci">void createAtomBins(std::vector&lt; const dealii::AffineConstraints&lt; double &gt; * &gt; &amp;constraintsVector, const dealii::AffineConstraints&lt; double &gt; &amp;onlyHangingNodeConstraints, const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;imageCharges, const double radiusAtomBall)</div><div class="ttdoc">Categorize atoms into bins based on self-potential ball radius around each atom such that no two atom...</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a28b74bc16c90abd791a722aecfd4cb59"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a28b74bc16c90abd791a722aecfd4cb59">dftfe::vselfBinsManager::d_atomsInBin</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::types::global_dof_index, double &gt; &gt; d_atomsInBin</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:360</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a440a6efe552e14880fe777e052643f9d"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a440a6efe552e14880fe777e052643f9d">dftfe::vselfBinsManager::getBoundaryFlagsBinsOnlyChargeId</a></div><div class="ttdeci">const std::vector&lt; std::map&lt; dealii::types::global_dof_index, int &gt; &gt; &amp; getBoundaryFlagsBinsOnlyChargeId() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a4887d6b82123f485217d83d36adea58c"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a4887d6b82123f485217d83d36adea58c">dftfe::vselfBinsManager::getBoundaryFlagsBins</a></div><div class="ttdeci">const std::vector&lt; std::map&lt; dealii::types::global_dof_index, int &gt; &gt; &amp; getBoundaryFlagsBins() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a5315714963c5b459d8bb572e9644edfb"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a5315714963c5b459d8bb572e9644edfb">dftfe::vselfBinsManager::d_binsImages</a></div><div class="ttdeci">std::map&lt; int, std::set&lt; int &gt; &gt; d_binsImages</div><div class="ttdoc">map of binIds and atomIds and imageIds</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:318</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a597b20011ff3b55472cd08adbd275a4a"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a597b20011ff3b55472cd08adbd275a4a">dftfe::vselfBinsManager::getStoredAdaptiveBallRadius</a></div><div class="ttdeci">double getStoredAdaptiveBallRadius() const</div><div class="ttdoc">get stored adaptive ball radius</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a59cb9728687be03b06be69786ef5ec64"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a59cb9728687be03b06be69786ef5ec64">dftfe::vselfBinsManager::solveVselfInBins</a></div><div class="ttdeci">void solveVselfInBins(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int offset, const unsigned int matrixFreeQuadratureIdAX, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPeriodicConstraintMatrix, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;imageCharges, std::vector&lt; std::vector&lt; double &gt; &gt; &amp;localVselfs, std::map&lt; dealii::CellId, std::vector&lt; double &gt; &gt; &amp;bQuadValuesAllAtoms, std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtoms, std::map&lt; dealii::CellId, std::vector&lt; int &gt; &gt; &amp;bQuadAtomIdsAllAtomsImages, std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &amp;bCellNonTrivialAtomIds, std::vector&lt; std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &gt; &amp;bCellNonTrivialAtomIdsBins, std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &amp;bCellNonTrivialAtomImageIds, std::vector&lt; std::map&lt; dealii::CellId, std::vector&lt; unsigned int &gt; &gt; &gt; &amp;bCellNonTrivialAtomImageIdsBins, const std::vector&lt; double &gt; &amp;smearingWidths, std::vector&lt; double &gt; &amp;smearedChargeScaling, const unsigned int smearedChargeQuadratureId, const bool useSmearedCharges=false, const bool isVselfPerturbationSolve=false)</div><div class="ttdoc">Solve nuclear electrostatic self-potential of atoms in each bin one-by-one.</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a5f7af2fa2c935dd29d77c97cd166c55e"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a5f7af2fa2c935dd29d77c97cd166c55e">dftfe::vselfBinsManager::d_vselfBinField</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::types::global_dof_index, double &gt; &gt; d_vselfBinField</div><div class="ttdoc">map of global dof index and vself field initial value in each bin</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:335</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a697d19a037d588bbaaa031a3399051cc"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a697d19a037d588bbaaa031a3399051cc">dftfe::vselfBinsManager::d_vselfFieldPerturbedBins</a></div><div class="ttdeci">std::vector&lt; distributedCPUVec&lt; double &gt; &gt; d_vselfFieldPerturbedBins</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:354</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a7b505327d1408e681bb2f3dcf6715bd0"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a7b505327d1408e681bb2f3dcf6715bd0">dftfe::vselfBinsManager::d_bins</a></div><div class="ttdeci">std::map&lt; int, std::set&lt; int &gt; &gt; d_bins</div><div class="ttdoc">map of binIds and atomIds</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:315</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a813f7b3e680b81d674c1454cf2d0fca0"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a813f7b3e680b81d674c1454cf2d0fca0">dftfe::vselfBinsManager::getVselfFieldDerRBins</a></div><div class="ttdeci">const std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp; getVselfFieldDerRBins() const</div><div class="ttdoc">get const reference to del{vself}/del{R_i} fields</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a84a105106f0c8bde2eff23107cc731b4"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a84a105106f0c8bde2eff23107cc731b4">dftfe::vselfBinsManager::getAtomImageIdsBins</a></div><div class="ttdeci">const std::map&lt; int, std::set&lt; int &gt; &gt; &amp; getAtomImageIdsBins() const</div><div class="ttdoc">get const reference map of binIds and atomIds</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a872f830ddc0d284b8194ef221e8ec1f3"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a872f830ddc0d284b8194ef221e8ec1f3">dftfe::vselfBinsManager::locateAtomsInBins</a></div><div class="ttdeci">void locateAtomsInBins(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler)</div><div class="ttdoc">locate underlying fem nodes for atoms in bins.</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a8be997c5a81cf19061d5790ce8dd5bac"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a8be997c5a81cf19061d5790ce8dd5bac">dftfe::vselfBinsManager::d_boundaryFlag</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::types::global_dof_index, int &gt; &gt; d_boundaryFlag</div><div class="ttdoc">map of global dof index and vself solve boundary flag (chargeId or</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:322</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a919a4af250666aa72f596e03aaebf193"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a919a4af250666aa72f596e03aaebf193">dftfe::vselfBinsManager::pcout</a></div><div class="ttdeci">dealii::ConditionalOStream pcout</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:373</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a923bdc04447ec16c3b884b40ff2dd17a"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a923bdc04447ec16c3b884b40ff2dd17a">dftfe::vselfBinsManager::d_closestAtomBin</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::types::global_dof_index, int &gt; &gt; d_closestAtomBin</div><div class="ttdoc">map of global dof index and vself field initial value in each bin</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:339</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_a99e67ab70d28e5e88fae92bc6cf75156"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#a99e67ab70d28e5e88fae92bc6cf75156">dftfe::vselfBinsManager::d_mpiCommParent</a></div><div class="ttdeci">const MPI_Comm d_mpiCommParent</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:368</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_aa5d89fc0d05a58d01c4ec6957e4ede40"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#aa5d89fc0d05a58d01c4ec6957e4ede40">dftfe::vselfBinsManager::getPerturbedVselfFieldBins</a></div><div class="ttdeci">const std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp; getPerturbedVselfFieldBins() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_aae13fb031774ac9e602fbce9dd77e2e9"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#aae13fb031774ac9e602fbce9dd77e2e9">dftfe::vselfBinsManager::n_mpi_processes</a></div><div class="ttdeci">const unsigned int n_mpi_processes</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:371</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ab1398d25c9781dd8cec6b7332ee93914"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ab1398d25c9781dd8cec6b7332ee93914">dftfe::vselfBinsManager::d_dftParams</a></div><div class="ttdeci">const dftParameters &amp; d_dftParams</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:366</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ab1823427be014f89e099551ac9a1a004"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ab1823427be014f89e099551ac9a1a004">dftfe::vselfBinsManager::d_vselfFieldDerRBins</a></div><div class="ttdeci">std::vector&lt; distributedCPUVec&lt; double &gt; &gt; d_vselfFieldDerRBins</div><div class="ttdoc">solved del{vself}/del{R_i} solution field for each bin</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:349</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ab2a0e04f6fa5757b6a33e19baac589bf"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ab2a0e04f6fa5757b6a33e19baac589bf">dftfe::vselfBinsManager::d_storedAdaptiveBallRadius</a></div><div class="ttdeci">double d_storedAdaptiveBallRadius</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:364</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_abd6af334d47707a3b9b1c665b29615e9"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#abd6af334d47707a3b9b1c665b29615e9">dftfe::vselfBinsManager::getClosestAtomIdsBins</a></div><div class="ttdeci">const std::vector&lt; std::map&lt; dealii::types::global_dof_index, int &gt; &gt; &amp; getClosestAtomIdsBins() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ac07ffae341183478cedc5d94dd007720"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ac07ffae341183478cedc5d94dd007720">dftfe::vselfBinsManager::solveVselfInBinsPerturbedDomain</a></div><div class="ttdeci">void solveVselfInBinsPerturbedDomain(const std::shared_ptr&lt; dftfe::basis::FEBasisOperations&lt; double, double, dftfe::utils::MemorySpace::HOST &gt; &gt; &amp;basisOperationsPtr, const unsigned int mfBaseDofHandlerIndex, const unsigned int matrixFreeQuadratureIdAX, const unsigned int offset, const dealii::AffineConstraints&lt; double &gt; &amp;hangingPeriodicConstraintMatrix, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;imageCharges, const std::vector&lt; double &gt; &amp;smearingWidths, const unsigned int smearedChargeQuadratureId, const bool useSmearedCharges=false)</div><div class="ttdoc">Solve nuclear electrostatic self-potential of atoms in each bin in a perturbed domain (used for cell ...</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ac1d6f042d3dc7994a99ee3ef3bdfb7b9"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ac1d6f042d3dc7994a99ee3ef3bdfb7b9">dftfe::vselfBinsManager::vselfBinsManager</a></div><div class="ttdeci">vselfBinsManager(const MPI_Comm &amp;mpi_comm_parent, const MPI_Comm &amp;mpi_comm_domain, const MPI_Comm &amp;mpi_intercomm_kpts, const dftParameters &amp;dftParams)</div><div class="ttdoc">Constructor.</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_acfcb9299ef59b63e4b3b350a30923e80"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#acfcb9299ef59b63e4b3b350a30923e80">dftfe::vselfBinsManager::getVselfFieldBins</a></div><div class="ttdeci">const std::vector&lt; distributedCPUVec&lt; double &gt; &gt; &amp; getVselfFieldBins() const</div><div class="ttdoc">get const reference to solved vself fields</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ad6061e11aa96ae2515c432b0cfee1e4e"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ad6061e11aa96ae2515c432b0cfee1e4e">dftfe::vselfBinsManager::createAtomBinsSanityCheck</a></div><div class="ttdeci">void createAtomBinsSanityCheck(const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;onlyHangingNodeConstraints)</div><div class="ttdoc">sanity check for Dirichlet boundary conditions on the vself balls in each bin</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ad7dc16b81e6779100b6231e6cc918bec"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ad7dc16b81e6779100b6231e6cc918bec">dftfe::vselfBinsManager::getAtomIdsBins</a></div><div class="ttdeci">const std::map&lt; int, std::set&lt; int &gt; &gt; &amp; getAtomIdsBins() const</div><div class="ttdoc">get const reference map of binIds and atomIds</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_adb96700444c2a24e822808bb890ff509"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#adb96700444c2a24e822808bb890ff509">dftfe::vselfBinsManager::getAtomIdBinIdMapLocalAllImages</a></div><div class="ttdeci">const std::map&lt; unsigned int, unsigned int &gt; &amp; getAtomIdBinIdMapLocalAllImages() const</div><div class="ttdoc">get const reference to d_atomIdBinIdMapLocalAllImages</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_adeea81b54823aef5cc7396e65a38b68e"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#adeea81b54823aef5cc7396e65a38b68e">dftfe::vselfBinsManager::d_vselfFieldBins</a></div><div class="ttdeci">std::vector&lt; distributedCPUVec&lt; double &gt; &gt; d_vselfFieldBins</div><div class="ttdoc">solved vself solution field for each bin</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:346</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_adf4e2683d85cf1cf886f112b35b79d83"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#adf4e2683d85cf1cf886f112b35b79d83">dftfe::vselfBinsManager::d_atomLocations</a></div><div class="ttdeci">std::vector&lt; std::vector&lt; double &gt; &gt; d_atomLocations</div><div class="ttdoc">storage for input atomLocations argument in createAtomBins function</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:306</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ae1227aa5898f520d3551197a986830ec"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ae1227aa5898f520d3551197a986830ec">dftfe::vselfBinsManager::updateBinsBc</a></div><div class="ttdeci">void updateBinsBc(std::vector&lt; const dealii::AffineConstraints&lt; double &gt; * &gt; &amp;constraintsVector, const dealii::AffineConstraints&lt; double &gt; &amp;onlyHangingNodeConstraints, const dealii::DoFHandler&lt; 3 &gt; &amp;dofHandler, const dealii::AffineConstraints&lt; double &gt; &amp;constraintMatrix, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;atomLocations, const std::vector&lt; std::vector&lt; double &gt; &gt; &amp;imagePositions, const std::vector&lt; int &gt; &amp;imageIds, const std::vector&lt; double &gt; &amp;imageCharges, const bool vselfPerturbationUpdateForStress=false)</div><div class="ttdoc">Categorize atoms into bins based on self-potential ball radius around each atom such that no two atom...</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ae2c6fab008cb86a67f1237524f8fbfaa"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ae2c6fab008cb86a67f1237524f8fbfaa">dftfe::vselfBinsManager::d_atomIdBinIdMapLocalAllImages</a></div><div class="ttdeci">std::map&lt; unsigned int, unsigned int &gt; d_atomIdBinIdMapLocalAllImages</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:343</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ae472e9ef7d89e4d634944a1e77905b07"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ae472e9ef7d89e4d634944a1e77905b07">dftfe::vselfBinsManager::mpi_communicator</a></div><div class="ttdeci">const MPI_Comm mpi_communicator</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:369</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_ae5c142f1d7129aaf3aeca200109d06c4"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#ae5c142f1d7129aaf3aeca200109d06c4">dftfe::vselfBinsManager::getClosestAtomLocationsBins</a></div><div class="ttdeci">const std::vector&lt; std::map&lt; dealii::types::global_dof_index, dealii::Point&lt; 3 &gt; &gt; &gt; &amp; getClosestAtomLocationsBins() const</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_af41dd68b7d4bda12037b4bd652e4af19"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#af41dd68b7d4bda12037b4bd652e4af19">dftfe::vselfBinsManager::this_mpi_process</a></div><div class="ttdeci">const unsigned int this_mpi_process</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:372</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_af97a02ff3063f6af077f651c8c5f55f0"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#af97a02ff3063f6af077f651c8c5f55f0">dftfe::vselfBinsManager::d_dofClosestChargeLocationMap</a></div><div class="ttdeci">std::vector&lt; std::map&lt; dealii::types::global_dof_index, dealii::Point&lt; 3 &gt; &gt; &gt; d_dofClosestChargeLocationMap</div><div class="ttdoc">map of global dof index to location of closest charge</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:331</div></div>
+<div class="ttc" id="aclassdftfe_1_1vself_bins_manager_html_afe7f09f230aec374f0a9ec2e04dbeebd"><div class="ttname"><a href="classdftfe_1_1vself_bins_manager.html#afe7f09f230aec374f0a9ec2e04dbeebd">dftfe::vselfBinsManager::d_constraintsOnlyHangingInfo</a></div><div class="ttdeci">dftUtils::constraintMatrixInfo d_constraintsOnlyHangingInfo</div><div class="ttdoc">storage for optimized constraints handling object</div><div class="ttdef"><b>Definition</b> vselfBinsManager.h:309</div></div>
+<div class="ttc" id="aconstraint_matrix_info_8h_html"><div class="ttname"><a href="constraint_matrix_info_8h.html">constraintMatrixInfo.h</a></div></div>
+<div class="ttc" id="adft_parameters_8h_html"><div class="ttname"><a href="dft_parameters_8h.html">dftParameters.h</a></div></div>
+<div class="ttc" id="aheaders_8h_html"><div class="ttname"><a href="headers_8h.html">headers.h</a></div></div>
+<div class="ttc" id="anamespacedftfe_1_1basis_html"><div class="ttname"><a href="namespacedftfe_1_1basis.html">dftfe::basis</a></div><div class="ttdef"><b>Definition</b> FEBasisOperations.h:31</div></div>
+<div class="ttc" id="anamespacedftfe_html"><div class="ttname"><a href="namespacedftfe.html">dftfe</a></div><div class="ttdef"><b>Definition</b> pseudoPotentialToDftfeConverter.cc:34</div></div>
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